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PubChem AID 602181

Compile data set for download or QSAR
Found 192 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM12
PNG
(5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]im...)
Show SMILES OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
Show InChI InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
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n/an/a>3.73n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87434
PNG
(MLS000719132 | N-(3-ethylphenyl)-6-(2-keto-5-methy...)
Show SMILES CCc1cccc(NC(=O)CCCCCC2NC(=O)NC2C)c1
Show InChI InChI=1S/C18H27N3O2/c1-3-14-8-7-9-15(12-14)20-17(22)11-6-4-5-10-16-13(2)19-18(23)21-16/h7-9,12-13,16H,3-6,10-11H2,1-2H3,(H,20,22)(H2,19,21,23)
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n/an/a 8.97n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM66184
PNG
(6-[(4R,5S)-2-keto-5-methyl-imidazolidin-4-yl]hexan...)
Show SMILES C[C@@H]1NC(=O)N[C@@H]1CCCCCC(O)=O
Show InChI InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1
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n/an/a 10.1n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87447
PNG
(MLS000719269 | N-(3-fluoranyl-2-methyl-phenyl)-6-(...)
Show SMILES CC1NC(=O)NC1CCCCCC(=O)Nc1cccc(F)c1C
Show InChI InChI=1S/C17H24FN3O2/c1-11-13(18)7-6-9-14(11)20-16(22)10-5-3-4-8-15-12(2)19-17(23)21-15/h6-7,9,12,15H,3-5,8,10H2,1-2H3,(H,20,22)(H2,19,21,23)
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n/an/a 14.3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM42775
PNG
(6-(2-keto-5-methyl-imidazolidin-4-yl)-N-(p-tolyl)h...)
Show SMILES CC1NC(=O)NC1CCCCCC(=O)Nc1ccc(C)cc1
Show InChI InChI=1S/C17H25N3O2/c1-12-8-10-14(11-9-12)19-16(21)7-5-3-4-6-15-13(2)18-17(22)20-15/h8-11,13,15H,3-7H2,1-2H3,(H,19,21)(H2,18,20,22)
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n/an/a 14.5n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87446
PNG
(MLS000719154 | N-(3-chloranyl-4-fluoranyl-phenyl)-...)
Show SMILES CC1NC(=O)NC1CCCCCC(=O)Nc1ccc(F)c(Cl)c1
Show InChI InChI=1S/C16H21ClFN3O2/c1-10-14(21-16(23)19-10)5-3-2-4-6-15(22)20-11-7-8-13(18)12(17)9-11/h7-10,14H,2-6H2,1H3,(H,20,22)(H2,19,21,23)
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n/an/a 15.0n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87426
PNG
(6-(5-Methyl-2-oxo-2,3-dihydro-1H-imidazol-4-yl)-6-...)
Show SMILES Cc1[nH]c(=O)[nH]c1C(=O)CCCCC(O)=O
Show InChI InChI=1S/C10H12N2O4/c1-6-9(12-10(16)11-6)7(13)4-2-3-5-8(14)15/h2-5H2,1H3,(H,14,15)
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n/an/a 17.4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87432
PNG
(MLS000719133 | N-(4-fluorophenyl)-6-(2-keto-5-meth...)
Show SMILES CC1NC(=O)NC1CCCCCC(=O)Nc1ccc(F)cc1
Show InChI InChI=1S/C16H22FN3O2/c1-11-14(20-16(22)18-11)5-3-2-4-6-15(21)19-13-9-7-12(17)8-10-13/h7-11,14H,2-6H2,1H3,(H,19,21)(H2,18,20,22)
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n/an/a 18.7n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM66219
PNG
(4-benzoxy-2-pyridone | 4-phenylmethoxy-1H-pyridin-...)
Show SMILES O=c1cc(OCc2ccccc2)cc[nH]1
Show InChI InChI=1S/C12H11NO2/c14-12-8-11(6-7-13-12)15-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,13,14)
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n/an/a 26.1n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87399
PNG
(6-[5-[(1H-benzimidazol-2-ylthio)methyl]-2-keto-4-i...)
Show SMILES CCOC(=O)CCCCC(=O)c1[nH]c(=O)[nH]c1CSc1nc2ccccc2[nH]1
Show InChI InChI=1S/C19H22N4O4S/c1-2-27-16(25)10-6-5-9-15(24)17-14(20-18(26)23-17)11-28-19-21-12-7-3-4-8-13(12)22-19/h3-4,7-8H,2,5-6,9-11H2,1H3,(H,21,22)(H2,20,23,26)
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n/an/a 96.7n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM66175
PNG
(MLS000719140 | N-(2,6-dimethylphenyl)-6-(2-keto-5-...)
Show SMILES CC1NC(=O)NC1CCCCCC(=O)Nc1c(C)cccc1C
Show InChI InChI=1S/C18H27N3O2/c1-12-8-7-9-13(2)17(12)21-16(22)11-6-4-5-10-15-14(3)19-18(23)20-15/h7-9,14-15H,4-6,10-11H2,1-3H3,(H,21,22)(H2,19,20,23)
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n/an/a 106n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87408
PNG
(6-[5-[[(6-methyl-4-oxo-1H-pyrimidin-2-yl)thio]meth...)
Show SMILES CCOC(=O)CCCCC(=O)c1[nH]c(=O)[nH]c1CSc1nc(C)cc(=O)[nH]1
Show InChI InChI=1S/C17H22N4O5S/c1-3-26-14(24)7-5-4-6-12(22)15-11(19-16(25)21-15)9-27-17-18-10(2)8-13(23)20-17/h8H,3-7,9H2,1-2H3,(H,18,20,23)(H2,19,21,25)
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n/an/a 192n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM34671
PNG
(1,3,6-Trimethyl-1H-pyrimido[5,4-e][1,2,4]triazine-...)
Show SMILES Cc1nn(C)c2nc(=O)n(C)c(=O)c2n1
Show InChI InChI=1S/C8H9N5O2/c1-4-9-5-6(13(3)11-4)10-8(15)12(2)7(5)14/h1-3H3
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n/an/a 302n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM38446
PNG
(8,8-dimethyl-7,10-dihydro-8H-thiopyrano[3''...)
Show SMILES CC1(C)Cc2nc3sc4c([nH]cnc4=O)c3cc2CS1
Show InChI InChI=1S/C14H13N3OS2/c1-14(2)4-9-7(5-19-14)3-8-10-11(20-13(8)17-9)12(18)16-6-15-10/h3,6H,4-5H2,1-2H3,(H,15,16,18)
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n/an/a>302n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM32102
PNG
(1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7(1H,...)
Show SMILES Cn1ncnc2c1nc(=O)n(C)c2=O
Show InChI InChI=1S/C7H7N5O2/c1-11-6(13)4-5(10-7(11)14)12(2)9-3-8-4/h3H,1-2H3
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n/an/a 323n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87503
PNG
(1-benzoyl-N-[4-[2-[4-[[cyclopropyl(methyl)amino]-o...)
Show SMILES CN(C1CC1)C(=O)c1ccc(NC(=O)Cc2ccc(NC(=O)C3CCN(CC3)C(=O)c3ccccc3)cc2)cc1
Show InChI InChI=1S/C32H34N4O4/c1-35(28-15-16-28)31(39)25-9-13-26(14-10-25)33-29(37)21-22-7-11-27(12-8-22)34-30(38)23-17-19-36(20-18-23)32(40)24-5-3-2-4-6-24/h2-14,23,28H,15-21H2,1H3,(H,33,37)(H,34,38)
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n/an/a 407n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87508
PNG
(4-(benzylthio)-1H-pyrimidin-6-one | 4-(phenylmethy...)
Show SMILES O=c1cc(SCc2ccccc2)nc[nH]1
Show InChI InChI=1S/C11H10N2OS/c14-10-6-11(13-8-12-10)15-7-9-4-2-1-3-5-9/h1-6,8H,7H2,(H,12,13,14)
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n/an/a 514n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM34905
PNG
(1,6-dimethyl-3-propyl-pyrimido[5,4-e][1,2,4]triazi...)
Show SMILES CCCc1nn(C)c2nc(=O)n(C)c(=O)c2n1
Show InChI InChI=1S/C10H13N5O2/c1-4-5-6-11-7-8(15(3)13-6)12-10(17)14(2)9(7)16/h4-5H2,1-3H3
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n/an/a 527n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM12
PNG
(5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]im...)
Show SMILES OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
Show InChI InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
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n/an/a 529n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87404
PNG
(6-[5-(4-morpholinylmethyl)-2-oxo-1,3-dihydroimidaz...)
Show SMILES CCOC(=O)CCCCC(=O)c1[nH]c(=O)[nH]c1CN1CCOCC1
Show InChI InChI=1S/C16H23N3O5/c1-2-24-14(21)6-4-3-5-13(20)15-12(17-16(22)18-15)11-19-7-9-23-10-8-19/h2-11H2,1H3
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n/an/a 548n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87486
PNG
(5-(1-azepanylsulfonyl)-N-[4-[diethylamino(oxo)meth...)
Show SMILES CCN(CC)C(=O)c1ccc(NC(=O)c2cc(ccc2OC)S(=O)(=O)N2CCCCCC2)cc1
Show InChI InChI=1S/C25H33N3O5S/c1-4-27(5-2)25(30)19-10-12-20(13-11-19)26-24(29)22-18-21(14-15-23(22)33-3)34(31,32)28-16-8-6-7-9-17-28/h10-15,18H,4-9,16-17H2,1-3H3,(H,26,29)
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n/an/a 618n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87391
PNG
(2-[(4-acetoxy-3-methoxy-benzoyl)amino]-5-hydroxy-b...)
Show SMILES COc1cc(ccc1OC(C)=O)C(=O)Nc1ccc(O)cc1C(O)=O
Show InChI InChI=1S/C17H15NO7/c1-9(19)25-14-6-3-10(7-15(14)24-2)16(21)18-13-5-4-11(20)8-12(13)17(22)23/h3-8,20H,1-2H3,(H,18,21)(H,22,23)
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n/an/a 659n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87421
PNG
(6-[5-[(2-hydroxyethylthio)methyl]-2-keto-4-imidazo...)
Show SMILES CCOC(=O)CCCCC(=O)c1[nH]c(=O)[nH]c1CSCCO
Show InChI InChI=1S/C14H20N2O5S/c1-2-21-12(19)6-4-3-5-11(18)13-10(9-22-8-7-17)15-14(20)16-13/h17H,2-9H2,1H3
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n/an/a 695n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM34751
PNG
(2,6,7-trihydroxy-9-(2,4,5-trimethoxyphenyl)-3-xant...)
Show SMILES COc1cc(OC)c(cc1OC)-c1c2cc(O)c(O)cc2oc2cc(=O)c(O)cc12
Show InChI InChI=1S/C22H18O8/c1-27-17-9-21(29-3)20(28-2)6-12(17)22-10-4-13(23)15(25)7-18(10)30-19-8-16(26)14(24)5-11(19)22/h4-9,23-25H,1-3H3
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n/an/a 724n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50056938
PNG
(2,6,7-Trihydroxy-9-methyl-xanthen-3-one | CHEMBL17...)
Show SMILES Cc1c2cc(O)c(O)cc2oc2cc(=O)c(O)cc12
Show InChI InChI=1S/C14H10O5/c1-6-7-2-9(15)11(17)4-13(7)19-14-5-12(18)10(16)3-8(6)14/h2-5,15-17H,1H3
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n/an/a 835n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87417
PNG
(1-Butyl-tetrahydro-imidazo[4,5-d]imidazole-2,5-dio...)
Show SMILES CCCCN1C2NC(=O)NC2NC1=O
Show InChI InChI=1S/C8H14N4O2/c1-2-3-4-12-6-5(10-8(12)14)9-7(13)11-6/h5-6H,2-4H2,1H3,(H,10,14)(H2,9,11,13)
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n/an/a 905n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87493
PNG
(5-bromanyl-3-methyl-N-(2-morpholin-4-ylethyl)-1-be...)
Show SMILES Cc1c(oc2ccc(Br)cc12)C(=O)NCCN1CCOCC1
Show InChI InChI=1S/C16H19BrN2O3/c1-11-13-10-12(17)2-3-14(13)22-15(11)16(20)18-4-5-19-6-8-21-9-7-19/h2-3,10H,4-9H2,1H3,(H,18,20)
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n/an/a 1.03E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87519
PNG
(1-(cyclopentanecarbonyl)-N-[4-[2-[4-[methyl(2-phen...)
Show SMILES CN(CCc1ccccc1)C(=O)c1ccc(NC(=O)Cc2ccc(NC(=O)C3CCN(CC3)C(=O)C3CCCC3)cc2)cc1
Show InChI InChI=1S/C36H42N4O4/c1-39(22-19-26-7-3-2-4-8-26)35(43)30-13-17-31(18-14-30)37-33(41)25-27-11-15-32(16-12-27)38-34(42)28-20-23-40(24-21-28)36(44)29-9-5-6-10-29/h2-4,7-8,11-18,28-29H,5-6,9-10,19-25H2,1H3,(H,37,41)(H,38,42)
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n/an/a 1.38E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87410
PNG
(MLS000119993 | N-(6-methoxy-1,3-benzothiazol-2-yl)...)
Show SMILES COc1ccc2nc(NC(=O)CCc3nc(no3)C3=CCN(C)CC3)sc2c1
Show InChI InChI=1S/C19H21N5O3S/c1-24-9-7-12(8-10-24)18-22-17(27-23-18)6-5-16(25)21-19-20-14-4-3-13(26-2)11-15(14)28-19/h3-4,7,11H,5-6,8-10H2,1-2H3,(H,20,21,25)
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n/an/a 1.41E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM44685
PNG
(6-[5-[[(5-cyano-4-keto-6-phenyl-1H-pyrimidin-2-yl)...)
Show SMILES CCOC(=O)CCCCC(=O)c1[nH]c(=O)[nH]c1CSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1
Show InChI InChI=1S/C23H23N5O5S/c1-2-33-18(30)11-7-6-10-17(29)20-16(25-22(32)26-20)13-34-23-27-19(14-8-4-3-5-9-14)15(12-24)21(31)28-23/h3-5,8-9H,2,6-7,10-11,13H2,1H3,(H2,25,26,32)(H,27,28,31)
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n/an/a 1.45E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87522
PNG
(1-(cyclopentanecarbonyl)-N-[4-[2-[4-(morpholine-4-...)
Show SMILES O=C(Cc1ccc(NC(=O)C2CCN(CC2)C(=O)C2CCCC2)cc1)Nc1ccc(cc1)C(=O)N1CCOCC1
Show InChI InChI=1S/C31H38N4O5/c36-28(32-26-11-7-25(8-12-26)31(39)35-17-19-40-20-18-35)21-22-5-9-27(10-6-22)33-29(37)23-13-15-34(16-14-23)30(38)24-3-1-2-4-24/h5-12,23-24H,1-4,13-21H2,(H,32,36)(H,33,37)
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n/an/a 1.54E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87385
PNG
(10-(3-pyridinylmethyl)-2,3,4,5,6,7,8,8a,9,9a-decah...)
Show SMILES N#CC12CCCCC1CC1CCCCC1(C#N)N2Cc1cccnc1
Show InChI InChI=1S/C21H26N4/c22-15-20-9-3-1-7-18(20)12-19-8-2-4-10-21(19,16-23)25(20)14-17-6-5-11-24-13-17/h5-6,11,13,18-19H,1-4,7-10,12,14H2
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n/an/a 1.68E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87409
PNG
(6-[5-(1-benzimidazolylmethyl)-2-oxo-1,3-dihydroimi...)
Show SMILES CCOC(=O)CCCCC(=O)c1[nH]c(=O)[nH]c1Cn1cnc2ccccc12
Show InChI InChI=1S/C19H20N4O4/c1-2-27-17(25)10-6-5-9-16(24)18-14(21-19(26)22-18)11-23-12-20-13-7-3-4-8-15(13)23/h3-4,7-8,12H,2,5-6,9-11H2,1H3
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n/an/a 1.86E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87490
PNG
(MLS001080012 | N-[2-(5-chloro-2-methoxy-anilino)-2...)
Show SMILES COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1cc(nc2ccccc12)-c1ccncc1
Show InChI InChI=1S/C25H21ClN4O3/c1-30(15-24(31)29-22-13-17(26)7-8-23(22)33-2)25(32)19-14-21(16-9-11-27-12-10-16)28-20-6-4-3-5-18(19)20/h3-14H,15H2,1-2H3,(H,29,31)
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n/an/a 1.86E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87431
PNG
(MLS000708697 | N-(4-acetamidophenyl)-1-(2-thenoyl)...)
Show SMILES CC(=O)Nc1ccc(NC(=O)C2CCN(CC2)C(=O)c2cccs2)cc1
Show InChI InChI=1S/C19H21N3O3S/c1-13(23)20-15-4-6-16(7-5-15)21-18(24)14-8-10-22(11-9-14)19(25)17-3-2-12-26-17/h2-7,12,14H,8-11H2,1H3,(H,20,23)(H,21,24)
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n/an/a 1.90E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87492
PNG
(MLS001080022 | N-[2-(4-methoxyanilino)-2-oxoethyl]...)
Show SMILES COc1ccc(NC(=O)CN(C)C(=O)Cc2ccc(s2)S(=O)(=O)N2CCOCC2)cc1
Show InChI InChI=1S/C20H25N3O6S2/c1-22(14-18(24)21-15-3-5-16(28-2)6-4-15)19(25)13-17-7-8-20(30-17)31(26,27)23-9-11-29-12-10-23/h3-8H,9-14H2,1-2H3,(H,21,24)
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n/an/a 2.03E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87427
PNG
(6-[5-(9-Allyl-9H-1,3,4,9-tetraaza-fluoren-2-ylsulf...)
Show SMILES CCOC(=O)CCCCC(=O)c1[nH]c(=O)[nH]c1CSc1nnc2c3ccccc3n(CC=C)c2n1
Show InChI InChI=1S/C24H24N6O4S/c1-3-13-30-17-10-6-5-9-15(17)20-22(30)27-24(29-28-20)35-14-16-21(26-23(33)25-16)18(31)11-7-8-12-19(32)34-4-2/h3,5-6,9-10H,1,4,7-8,11-14H2,2H3
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n/an/a 2.19E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87488
PNG
(MLS001080032 | N-[2-(4-acetamidoanilino)-2-keto-et...)
Show SMILES CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1ccccc1SCc1c(C)noc1C
Show InChI InChI=1S/C25H28N4O4S/c1-5-29(14-24(31)27-20-12-10-19(11-13-20)26-18(4)30)25(32)21-8-6-7-9-23(21)34-15-22-16(2)28-33-17(22)3/h6-13H,5,14-15H2,1-4H3,(H,26,30)(H,27,31)
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n/an/a 2.22E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50027326
PNG
((1R)-1-(3,4-dihydroxybenzyl)-1,2,3,4-tetrahydroiso...)
Show SMILES Oc1ccc(C[C@H]2NCCc3cc(O)c(O)cc23)cc1O
Show InChI InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2/t12-/m1/s1
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n/an/a 2.33E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87414
PNG
(6-[5-[[(4,6-dimethyl-2-pyrimidinyl)thio]methyl]-2-...)
Show SMILES CCOC(=O)CCCCC(=O)c1[nH]c(=O)[nH]c1CSc1nc(C)cc(C)n1
Show InChI InChI=1S/C18H22N4O4S/c1-4-26-15(24)8-6-5-7-14(23)16-13(21-17(25)22-16)10-27-18-19-11(2)9-12(3)20-18/h9H,4-8,10H2,1-3H3
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n/an/a 2.39E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87489
PNG
(2-(2-cyanophenyl)sulfanyl-N-[2-(furan-2-yl)-2-pyrr...)
Show SMILES O=C(NCC(N1CCCC1)c1ccco1)c1ccccc1Sc1ccccc1C#N
Show InChI InChI=1S/C24H23N3O2S/c25-16-18-8-1-3-11-22(18)30-23-12-4-2-9-19(23)24(28)26-17-20(21-10-7-15-29-21)27-13-5-6-14-27/h1-4,7-12,15,20H,5-6,13-14,17H2,(H,26,28)
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n/an/a 2.48E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87415
PNG
(7-(2,4-dichlorobenzyl)-8-imidazol-1-yl-1,3-dimethy...)
Show SMILES Cn1c2nc(-n3ccnc3)n(Cc3ccc(Cl)cc3Cl)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C17H14Cl2N6O2/c1-22-14-13(15(26)23(2)17(22)27)25(16(21-14)24-6-5-20-9-24)8-10-3-4-11(18)7-12(10)19/h3-7,9H,8H2,1-2H3
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n/an/a 2.62E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87463
PNG
((4E)-3-hydroxy-4-[[2-(2-methyl-6-morpholin-4-ylpyr...)
Show SMILES Cc1nc(cc(n1)N1CCOCC1)N=NCc1ccc(O)cc1O
Show InChI InChI=1S/C16H19N5O3/c1-11-18-15(9-16(19-11)21-4-6-24-7-5-21)20-17-10-12-2-3-13(22)8-14(12)23/h2-3,8-9,22-23H,4-7,10H2,1H3
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n/an/a>2.72E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87466
PNG
(MLS001173235 | SMR000539116 | cid_3628478)
Show SMILES COc1ccc(cc1)C1c2c(Oc3nc[nH]c(=O)c13)nc[nH]c2=O
Show InChI InChI=1S/C16H12N4O4/c1-23-9-4-2-8(3-5-9)10-11-13(21)17-6-19-15(11)24-16-12(10)14(22)18-7-20-16/h2-7,10H,1H3,(H,17,19,21)(H,18,20,22)
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n/an/a 2.87E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87419
PNG
(1-butyl-3-methyltetrahydroimidazo[4,5-d]imidazole-...)
Show SMILES CCCCN1C2NC(=O)NC2N(C)C1=O
Show InChI InChI=1S/C9H16N4O2/c1-3-4-5-13-7-6(10-8(14)11-7)12(2)9(13)15/h6-7H,3-5H2,1-2H3,(H2,10,11,14)
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n/an/a 3.00E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM63161
PNG
(6-keto-6-[2-keto-5-[[(5-propyl-[1,2,4]triazin[5,6-...)
Show SMILES CCCn1c2ccccc2c2nnc(SCc3[nH]c(=O)[nH]c3C(=O)CCCCC(=O)OCC)nc12
Show InChI InChI=1S/C24H26N6O4S/c1-3-13-30-17-10-6-5-9-15(17)20-22(30)27-24(29-28-20)35-14-16-21(26-23(33)25-16)18(31)11-7-8-12-19(32)34-4-2/h5-6,9-10H,3-4,7-8,11-14H2,1-2H3
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n/an/a 3.23E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM42546
PNG
(6-[5-[[(5-isopropyl-[1,2,4]triazin[5,6-b]indol-3-y...)
Show SMILES CCOC(=O)CCCCC(=O)c1[nH]c(=O)[nH]c1CSc1nnc2c3ccccc3n(C(C)C)c2n1
Show InChI InChI=1S/C24H28N6O4S/c1-4-34-19(32)12-8-7-11-18(31)21-16(25-23(33)26-21)13-35-24-27-22-20(28-29-24)15-9-5-6-10-17(15)30(22)14(2)3/h5-6,9-10,14H,4,7-8,11-13H2,1-3H3,(H2,25,26,33)
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n/an/a 3.46E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87398
PNG
(MLS000094341 | N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3...)
Show SMILES CCc1nnc(NC(=O)CCc2nc(no2)C2=CCN(C)CC2)s1
Show InChI InChI=1S/C15H20N6O2S/c1-3-13-18-19-15(24-13)16-11(22)4-5-12-17-14(20-23-12)10-6-8-21(2)9-7-10/h6H,3-5,7-9H2,1-2H3,(H,16,19,22)
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n/an/a 3.81E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87484
PNG
(MLS001082123 | N-[2-(dimethylamino)-2-(2-furanyl)e...)
Show SMILES COc1ccc2oc(C(=O)NCC(N(C)C)c3ccco3)c(C)c2c1
Show InChI InChI=1S/C19H22N2O4/c1-12-14-10-13(23-4)7-8-16(14)25-18(12)19(22)20-11-15(21(2)3)17-6-5-9-24-17/h5-10,15H,11H2,1-4H3,(H,20,22)
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n/an/a 3.83E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87529
PNG
(1-benzoyl-N-[4-[2-[4-[[methyl(2-phenylethyl)amino]...)
Show SMILES CN(CCc1ccccc1)C(=O)c1ccc(NC(=O)Cc2ccc(NC(=O)C3CCN(CC3)C(=O)c3ccccc3)cc2)cc1
Show InChI InChI=1S/C37H38N4O4/c1-40(23-20-27-8-4-2-5-9-27)36(44)31-14-18-32(19-15-31)38-34(42)26-28-12-16-33(17-13-28)39-35(43)29-21-24-41(25-22-29)37(45)30-10-6-3-7-11-30/h2-19,29H,20-26H2,1H3,(H,38,42)(H,39,43)
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n/an/a 3.91E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87495
PNG
(2-(2-hydroxyethylamino)benzoic acid [1-oxo-1-[(2-p...)
Show SMILES CC(C)n1nccc1NC(=O)C(C)OC(=O)c1ccccc1NCCO
Show InChI InChI=1S/C18H24N4O4/c1-12(2)22-16(8-9-20-22)21-17(24)13(3)26-18(25)14-6-4-5-7-15(14)19-10-11-23/h4-9,12-13,19,23H,10-11H2,1-3H3,(H,21,24)
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n/an/a 3.98E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87481
PNG
(MLS001128510 | N-[5-[(2-fluorobenzyl)thio]-1,3,4-t...)
Show SMILES CC12CCC(=O)N1C(CS2)C(=O)Nc1nnc(SCc2ccccc2F)s1
Show InChI InChI=1S/C17H17FN4O2S3/c1-17-7-6-13(23)22(17)12(9-26-17)14(24)19-15-20-21-16(27-15)25-8-10-4-2-3-5-11(10)18/h2-5,12H,6-9H2,1H3,(H,19,20,24)
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n/an/a 4.08E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM83833
PNG
(MLS002608893 | N-(1-adamantylmethyl)-2-[(1S,12bS)-...)
Show SMILES CC[C@@]12[C@H](CC(CC(=O)NCC34CC5CC(CC(C5)C3)C4)C(=O)N1CCc1c2[nH]c2ccc(OC)cc12)C(=O)N1CCN(CC1)C(=O)c1ccco1
Show InChI InChI=1S/C41H51N5O6/c1-3-41-32(38(49)44-10-12-45(13-11-44)39(50)34-5-4-14-52-34)18-28(19-35(47)42-24-40-21-25-15-26(22-40)17-27(16-25)23-40)37(48)46(41)9-8-30-31-20-29(51-2)6-7-33(31)43-36(30)41/h4-7,14,20,25-28,32,43H,3,8-13,15-19,21-24H2,1-2H3,(H,42,47)/t25?,26?,27?,28?,32-,40?,41+/m1/s1
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n/an/a 4.20E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87413
PNG
(6-[5-[(butylthio)methyl]-2-keto-4-imidazolin-4-yl]...)
Show SMILES CCCCSCc1[nH]c(=O)[nH]c1C(=O)CCCCC(=O)OCC
Show InChI InChI=1S/C16H24N2O4S/c1-3-5-10-23-11-12-15(18-16(21)17-12)13(19)8-6-7-9-14(20)22-4-2/h3-11H2,1-2H3
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n/an/a 4.76E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87485
PNG
(7-chloranyl-N-[2-(dimethylamino)-2-(furan-2-yl)eth...)
Show SMILES CN(C)C(CNC(=O)c1oc2c(Cl)cccc2c1C)c1ccco1
Show InChI InChI=1S/C18H19ClN2O3/c1-11-12-6-4-7-13(19)17(12)24-16(11)18(22)20-10-14(21(2)3)15-8-5-9-23-15/h4-9,14H,10H2,1-3H3,(H,20,22)
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n/an/a 5.07E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87510
PNG
(4-[3-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,2...)
Show SMILES CCOC(=O)N1CCC(CC1)NC(=O)CCc1nc(no1)C1=CCN(C)CC1
Show InChI InChI=1S/C19H29N5O4/c1-3-27-19(26)24-12-8-15(9-13-24)20-16(25)4-5-17-21-18(22-28-17)14-6-10-23(2)11-7-14/h6,15H,3-5,7-13H2,1-2H3,(H,20,25)
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n/an/a 5.11E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87403
PNG
(2-amino-6-[2-(4-methoxyphenyl)ethylamino]-1H-pyrim...)
Show SMILES COc1ccc(CCNc2cc(=O)[nH]c(N)n2)cc1
Show InChI InChI=1S/C13H16N4O2/c1-19-10-4-2-9(3-5-10)6-7-15-11-8-12(18)17-13(14)16-11/h2-5,8H,6-7H2,1H3,(H4,14,15,16,17,18)
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n/an/a 5.15E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87520
PNG
(1-(cyclohexanecarbonyl)-N-[4-[2-[4-(morpholine-4-c...)
Show SMILES O=C(Cc1ccc(NC(=O)C2CCN(CC2)C(=O)C2CCCCC2)cc1)Nc1ccc(cc1)C(=O)N1CCOCC1
Show InChI InChI=1S/C32H40N4O5/c37-29(33-27-12-8-26(9-13-27)32(40)36-18-20-41-21-19-36)22-23-6-10-28(11-7-23)34-30(38)24-14-16-35(17-15-24)31(39)25-4-2-1-3-5-25/h6-13,24-25H,1-5,14-22H2,(H,33,37)(H,34,38)
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n/an/a 5.51E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87455
PNG
(MLS000757111 | N-(5-keto-6,7,8,9-tetrahydro-4H-thi...)
Show SMILES COC(=O)Nc1csc2CCCCC(=O)Nc12
Show InChI InChI=1S/C11H14N2O3S/c1-16-11(15)12-7-6-17-8-4-2-3-5-9(14)13-10(7)8/h6H,2-5H2,1H3,(H,12,15)(H,13,14)
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n/an/a 5.54E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87448
PNG
(1-{[5-(6-ethoxy-6-oxohexanoyl)-2-oxo-2,3-dihydro-1...)
Show SMILES CCOC(=O)CCCCC(=O)c1[nH]c(=O)[nH]c1C[n+]1ccc(C)cc1
Show InChI InChI=1S/C18H22N3O4/c1-3-25-16(23)7-5-4-6-15(22)17-14(19-18(24)20-17)12-21-10-8-13(2)9-11-21/h8-11H,3-7,12H2,1-2H3/q+1
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n/an/a 5.77E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87487
PNG
(MLS001080003 | N-[2-[(2-chloranyl-6-fluoranyl-phen...)
Show SMILES CN(Cc1c(F)cccc1Cl)C(=O)CNC(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C18H16ClFN2O4/c1-22(9-12-13(19)3-2-4-14(12)20)17(23)8-21-18(24)11-5-6-15-16(7-11)26-10-25-15/h2-7H,8-10H2,1H3,(H,21,24)
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n/an/a 6.04E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87395
PNG
(4-(4-amino-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)s...)
Show SMILES Cc1oc2nc(SCCCC(=O)NCCO)nc(N)c2c1C
Show InChI InChI=1S/C14H20N4O3S/c1-8-9(2)21-13-11(8)12(15)17-14(18-13)22-7-3-4-10(20)16-5-6-19/h19H,3-7H2,1-2H3,(H,16,20)(H2,15,17,18)
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n/an/a 6.46E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87527
PNG
(1-benzoyl-N-[4-[2-[4-(morpholine-4-carbonyl)anilin...)
Show SMILES O=C(Cc1ccc(NC(=O)C2CCN(CC2)C(=O)c2ccccc2)cc1)Nc1ccc(cc1)C(=O)N1CCOCC1
Show InChI InChI=1S/C32H34N4O5/c37-29(33-27-12-8-26(9-13-27)32(40)36-18-20-41-21-19-36)22-23-6-10-28(11-7-23)34-30(38)24-14-16-35(17-15-24)31(39)25-4-2-1-3-5-25/h1-13,24H,14-22H2,(H,33,37)(H,34,38)
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n/an/a 6.48E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87482
PNG
((2-bromanyl-4-methyl-phenyl) 2-(3,4-dimethoxypheny...)
Show SMILES COc1ccc(CC(=O)Oc2ccc(C)cc2Br)cc1OC
Show InChI InChI=1S/C17H17BrO4/c1-11-4-6-14(13(18)8-11)22-17(19)10-12-5-7-15(20-2)16(9-12)21-3/h4-9H,10H2,1-3H3
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n/an/a 6.87E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87475
PNG
(4-[5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazole...)
Show SMILES CSc1ccccc1OCc1cc(no1)C(=O)N1CCNC(=O)C1
Show InChI InChI=1S/C16H17N3O4S/c1-24-14-5-3-2-4-13(14)22-10-11-8-12(18-23-11)16(21)19-7-6-17-15(20)9-19/h2-5,8H,6-7,9-10H2,1H3,(H,17,20)
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n/an/a 6.88E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM38020
PNG
(1-[(1-tert-amyltetrazol-5-yl)-(3-pyridyl)methyl]-3...)
Show SMILES CCC(C)(C)n1nnnc1C(N1CCCc2ccccc12)c1cccnc1
Show InChI InChI=1S/C21H26N6/c1-4-21(2,3)27-20(23-24-25-27)19(17-10-7-13-22-15-17)26-14-8-11-16-9-5-6-12-18(16)26/h5-7,9-10,12-13,15,19H,4,8,11,14H2,1-3H3
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n/an/a 6.90E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87423
PNG
(2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2...)
Show SMILES COc1cccc(CSc2nnc(CSc3nc4nc(C)cc(C)n4n3)s2)c1
Show InChI InChI=1S/C18H18N6OS3/c1-11-7-12(2)24-16(19-11)20-17(23-24)26-10-15-21-22-18(28-15)27-9-13-5-4-6-14(8-13)25-3/h4-8H,9-10H2,1-3H3
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n/an/a 7.80E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87443
PNG
(4-[[4-[(4-carbethoxypiperazine-1-carbonyl)amino]ph...)
Show SMILES CCOC(=O)N1CCN(CC1)C(=O)Nc1ccc(NC(=O)N2CCN(CC2)C(=O)OCC)cc1
Show InChI InChI=1S/C22H32N6O6/c1-3-33-21(31)27-13-9-25(10-14-27)19(29)23-17-5-7-18(8-6-17)24-20(30)26-11-15-28(16-12-26)22(32)34-4-2/h5-8H,3-4,9-16H2,1-2H3,(H,23,29)(H,24,30)
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n/an/a 7.81E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87500
PNG
(5-(1-azepanylsulfonyl)-N-[4-[dimethylamino(oxo)met...)
Show SMILES COc1ccc(cc1C(=O)Nc1ccc(cc1)C(=O)N(C)C)S(=O)(=O)N1CCCCCC1
Show InChI InChI=1S/C23H29N3O5S/c1-25(2)23(28)17-8-10-18(11-9-17)24-22(27)20-16-19(12-13-21(20)31-3)32(29,30)26-14-6-4-5-7-15-26/h8-13,16H,4-7,14-15H2,1-3H3,(H,24,27)
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n/an/a 8.07E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87396
PNG
(3-[(6-chloro-2-imidazo[1,2-a]pyridinyl)methylthio]...)
Show SMILES COC(=O)CCSCc1cn2cc(Cl)ccc2n1
Show InChI InChI=1S/C12H13ClN2O2S/c1-17-12(16)4-5-18-8-10-7-15-6-9(13)2-3-11(15)14-10/h2-3,6-7H,4-5,8H2,1H3
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n/an/a 8.83E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87502
PNG
(1-(cyclopropanecarbonyl)-N-[4-[2-[4-[cyclopropyl(m...)
Show SMILES CN(C1CC1)C(=O)c1ccc(NC(=O)Cc2ccc(NC(=O)C3CCN(CC3)C(=O)C3CC3)cc2)cc1
Show InChI InChI=1S/C29H34N4O4/c1-32(25-12-13-25)28(36)21-6-10-23(11-7-21)30-26(34)18-19-2-8-24(9-3-19)31-27(35)20-14-16-33(17-15-20)29(37)22-4-5-22/h2-3,6-11,20,22,25H,4-5,12-18H2,1H3,(H,30,34)(H,31,35)
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n/an/a 9.39E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87470
PNG
(MLS001124414 | N-[2-(3,4-diethoxyphenyl)ethyl]-2-(...)
Show SMILES CCOc1ccc(CCNC(=O)CN2c3cc(C)ccc3Oc3ncccc3C2=O)cc1OCC
Show InChI InChI=1S/C27H29N3O5/c1-4-33-23-11-9-19(16-24(23)34-5-2)12-14-28-25(31)17-30-21-15-18(3)8-10-22(21)35-26-20(27(30)32)7-6-13-29-26/h6-11,13,15-16H,4-5,12,14,17H2,1-3H3,(H,28,31)
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n/an/a 9.82E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87501
PNG
(MLS002166629 | N-[2-(3,4-diethoxyanilino)-2-keto-e...)
Show SMILES CCCn1nc(C(=O)N(C)CC(=O)Nc2ccc(OCC)c(OCC)c2)c2ccccc2c1=O
Show InChI InChI=1S/C25H30N4O5/c1-5-14-29-24(31)19-11-9-8-10-18(19)23(27-29)25(32)28(4)16-22(30)26-17-12-13-20(33-6-2)21(15-17)34-7-3/h8-13,15H,5-7,14,16H2,1-4H3,(H,26,30)
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n/an/a 1.05E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87458
PNG
(2-[3-(4-fluorophenyl)-5-methyl-2-isoxazolin-5-yl]-...)
Show SMILES CC1(CC(=NO1)c1ccc(F)cc1)c1nnc(o1)-c1ccncc1
Show InChI InChI=1S/C17H13FN4O2/c1-17(10-14(22-24-17)11-2-4-13(18)5-3-11)16-21-20-15(23-16)12-6-8-19-9-7-12/h2-9H,10H2,1H3
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n/an/a 1.08E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM68566
PNG
(5-[[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)thio]meth...)
Show SMILES COC(=O)c1ccc(CSc2nnc(o2)-c2ccncc2)o1
Show InChI InChI=1S/C14H11N3O4S/c1-19-13(18)11-3-2-10(20-11)8-22-14-17-16-12(21-14)9-4-6-15-7-5-9/h2-7H,8H2,1H3
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n/an/a 1.10E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM32758
PNG
(1,3-Bis-(furan-2-carbonyl)-5-methyl-2-oxo-2,3-dihy...)
Show SMILES CCOC(=O)c1c(C)n(C(=O)c2ccco2)c(=O)n1C(=O)c1ccco1
Show InChI InChI=1S/C17H14N2O7/c1-3-24-16(22)13-10(2)18(14(20)11-6-4-8-25-11)17(23)19(13)15(21)12-7-5-9-26-12/h4-9H,3H2,1-2H3
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n/an/a 1.10E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87454
PNG
(2-(3-Chloro-phenyl)-3-p-tolyl-tetrahydro-pyrazolo[...)
Show SMILES Cc1ccc(cc1)C1N2CCCN2C(=O)N1c1cccc(Cl)c1
Show InChI InChI=1S/C18H18ClN3O/c1-13-6-8-14(9-7-13)17-20-10-3-11-21(20)18(23)22(17)16-5-2-4-15(19)12-16/h2,4-9,12,17H,3,10-11H2,1H3
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n/an/a 1.11E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM64790
PNG
(3a,8b-Dihydroxy-2-methyl-4-oxo-4,8b-dihydro-3aH-in...)
Show SMILES CCOC(=O)C1=C(C)OC2(O)c3ccccc3C(=O)C12O
Show InChI InChI=1S/C15H14O6/c1-3-20-13(17)11-8(2)21-15(19)10-7-5-4-6-9(10)12(16)14(11,15)18/h4-7,18-19H,3H2,1-2H3
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n/an/a 1.11E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87521
PNG
(1-(cyclohexanecarbonyl)-N-[4-[2-[4-[methyl(2-pheny...)
Show SMILES CN(CCc1ccccc1)C(=O)c1ccc(NC(=O)Cc2ccc(NC(=O)C3CCN(CC3)C(=O)C3CCCCC3)cc2)cc1
Show InChI InChI=1S/C37H44N4O4/c1-40(23-20-27-8-4-2-5-9-27)36(44)31-14-18-32(19-15-31)38-34(42)26-28-12-16-33(17-13-28)39-35(43)29-21-24-41(25-22-29)37(45)30-10-6-3-7-11-30/h2,4-5,8-9,12-19,29-30H,3,6-7,10-11,20-26H2,1H3,(H,38,42)(H,39,43)
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n/an/a 1.12E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87437
PNG
(4-({[4-(4-bromophenyl)-5-(3-pyridinyl)-4H-1,2,4-tr...)
Show SMILES OC(=O)c1ccc(CSc2nnc(-c3cccnc3)n2-c2ccc(Br)cc2)cc1
Show InChI InChI=1S/C21H15BrN4O2S/c22-17-7-9-18(10-8-17)26-19(16-2-1-11-23-12-16)24-25-21(26)29-13-14-3-5-15(6-4-14)20(27)28/h1-12H,13H2,(H,27,28)
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n/an/a 1.18E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50570
PNG
(1-(4-hydroxyphenyl)-3-oxidanyl-propan-1-one | 3-hy...)
Show SMILES OCCC(=O)c1ccc(O)cc1
Show InChI InChI=1S/C9H10O3/c10-6-5-9(12)7-1-3-8(11)4-2-7/h1-4,10-11H,5-6H2
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n/an/a 1.19E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87439
PNG
(3-(3-carbazol-9-yl-2-hydroxy-propyl)hydantoin | 3-...)
Show SMILES OC(CN1C(=O)CNC1=O)Cn1c2ccccc2c2ccccc12
Show InChI InChI=1S/C18H17N3O3/c22-12(11-21-17(23)9-19-18(21)24)10-20-15-7-3-1-5-13(15)14-6-2-4-8-16(14)20/h1-8,12,22H,9-11H2,(H,19,24)
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n/an/a 1.19E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87452
PNG
((Pyridin-2-ylsulfanyl)-acetic acid [1-(3-methoxy-4...)
Show SMILES CCCOc1ccc(\C=N\NC(=O)CSc2ccccn2)cc1OC
Show InChI InChI=1S/C18H21N3O3S/c1-3-10-24-15-8-7-14(11-16(15)23-2)12-20-21-17(22)13-25-18-6-4-5-9-19-18/h4-9,11-12H,3,10,13H2,1-2H3,(H,21,22)/b20-12+
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n/an/a 1.20E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87435
PNG
(4-[[2-[2-[(cyclopentylamino)methyl]phenoxy]-1-oxoe...)
Show SMILES CCOC(=O)c1ccc(NC(=O)COc2ccccc2CNC2CCCC2)cc1
Show InChI InChI=1S/C23H28N2O4/c1-2-28-23(27)17-11-13-20(14-12-17)25-22(26)16-29-21-10-6-3-7-18(21)15-24-19-8-4-5-9-19/h3,6-7,10-14,19,24H,2,4-5,8-9,15-16H2,1H3,(H,25,26)
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n/an/a 1.22E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87491
PNG
((5-methoxycarbonylfuran-2-yl)methyl 1-(3,4-dimethy...)
Show SMILES COC(=O)c1ccc(COC(=O)C2CCN(CC2)S(=O)(=O)c2ccc(C)c(C)c2)o1
Show InChI InChI=1S/C21H25NO7S/c1-14-4-6-18(12-15(14)2)30(25,26)22-10-8-16(9-11-22)20(23)28-13-17-5-7-19(29-17)21(24)27-3/h4-7,12,16H,8-11,13H2,1-3H3
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n/an/a 1.24E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87504
PNG
(3,4,5-trimethoxybenzoic acid [2-keto-2-(4-pyrrolid...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)OCC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCCC1
Show InChI InChI=1S/C22H26N2O8S/c1-29-18-12-15(13-19(30-2)21(18)31-3)22(26)32-14-20(25)23-16-6-8-17(9-7-16)33(27,28)24-10-4-5-11-24/h6-9,12-13H,4-5,10-11,14H2,1-3H3,(H,23,25)
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n/an/a 1.24E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87530
PNG
(2-amino-6-(cyclopentylamino)-1H-pyrimidin-4-one | ...)
Show SMILES Nc1nc(NC2CCCC2)cc(=O)[nH]1
Show InChI InChI=1S/C9H14N4O/c10-9-12-7(5-8(14)13-9)11-6-3-1-2-4-6/h5-6H,1-4H2,(H4,10,11,12,13,14)
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n/an/a 1.24E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM71648
PNG
(2-(1,4-Dioxa-spiro[4.5]dec-2-ylmethyl)-2,3-dihydro...)
Show SMILES O=c1[nH]n(CC2COC3(CCCCC3)O2)c(=O)c2ccccc12
Show InChI InChI=1S/C17H20N2O4/c20-15-13-6-2-3-7-14(13)16(21)19(18-15)10-12-11-22-17(23-12)8-4-1-5-9-17/h2-3,6-7,12H,1,4-5,8-11H2,(H,18,20)
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n/an/a 1.25E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87517
PNG
(1-(cyclopentanecarbonyl)-N-[4-[2-[4-[cyclopentyl(m...)
Show SMILES CN(C1CCCC1)C(=O)c1ccc(NC(=O)Cc2ccc(NC(=O)C3CCN(CC3)C(=O)C3CCCC3)cc2)cc1
Show InChI InChI=1S/C33H42N4O4/c1-36(29-8-4-5-9-29)32(40)26-12-16-27(17-13-26)34-30(38)22-23-10-14-28(15-11-23)35-31(39)24-18-20-37(21-19-24)33(41)25-6-2-3-7-25/h10-17,24-25,29H,2-9,18-22H2,1H3,(H,34,38)(H,35,39)
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n/an/a 1.26E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87397
PNG
(6-[5-(1-imidazolylmethyl)-2-oxo-1,3-dihydroimidazo...)
Show SMILES CCOC(=O)CCCCC(=O)c1[nH]c(=O)[nH]c1Cn1ccnc1
Show InChI InChI=1S/C15H18N4O4/c1-2-23-13(21)6-4-3-5-12(20)14-11(17-15(22)18-14)9-19-8-7-16-10-19/h7-8,10H,2-6,9H2,1H3
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n/an/a 1.28E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87511
PNG
(MLS002608881 | N-(1-adamantylmethyl)-2-[(1S,12bS)-...)
Show SMILES CC[C@@]12[C@H](CC(CC(=O)NCC34CC5CC(CC(C5)C3)C4)C(=O)N1CCc1c2[nH]c2ccc(OC)cc12)C(=O)N1CCN(CC1)C(=O)C1CC1
Show InChI InChI=1S/C40H53N5O5/c1-3-40-32(38(49)44-12-10-43(11-13-44)36(47)27-4-5-27)17-28(18-34(46)41-23-39-20-24-14-25(21-39)16-26(15-24)22-39)37(48)45(40)9-8-30-31-19-29(50-2)6-7-33(31)42-35(30)40/h6-7,19,24-28,32,42H,3-5,8-18,20-23H2,1-2H3,(H,41,46)/t24?,25?,26?,28?,32-,39?,40+/m1/s1
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n/an/a 1.29E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87514
PNG
(MLS002582693 | N'-(2,2-Dimethyl-5-morpholin-4-...)
Show SMILES CN(C)CCNc1ncnc2c1sc1nc(N3CCOCC3)c3CSC(C)(C)Cc3c21
Show InChI InChI=1S/C22H30N6OS2/c1-22(2)11-14-15(12-30-22)20(28-7-9-29-10-8-28)26-21-16(14)17-18(31-21)19(25-13-24-17)23-5-6-27(3)4/h13H,5-12H2,1-4H3,(H,23,24,25)
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n/an/a 1.37E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87412
PNG
(5-[[[(5Z)-5-(3-indolylidene)-4-methyl-1H-1,2,4-tri...)
Show SMILES COC(=O)c1ccc(CSc2nnc(-c3c[nH]c4ccccc34)n2C)o1
Show InChI InChI=1S/C18H16N4O3S/c1-22-16(13-9-19-14-6-4-3-5-12(13)14)20-21-18(22)26-10-11-7-8-15(25-11)17(23)24-2/h3-9,19H,10H2,1-2H3
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n/an/a 1.38E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87411
PNG
(2-[(2,4-diketo-1,3,7-trimethyl-pyrimido[4,5-d]pyri...)
Show SMILES COc1ccc(CCNC(=O)CSc2nc(C)nc3n(C)c(=O)n(C)c(=O)c23)cc1OC
Show InChI InChI=1S/C21H25N5O5S/c1-12-23-18-17(20(28)26(3)21(29)25(18)2)19(24-12)32-11-16(27)22-9-8-13-6-7-14(30-4)15(10-13)31-5/h6-7,10H,8-9,11H2,1-5H3,(H,22,27)
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n/an/a 1.39E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM71485
PNG
(2-[4-[(5,5-diketo-3a,4,6,6a-tetrahydrothieno[3,4-d...)
Show SMILES COc1ccc(OC)c(NC(=O)Cc2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)c1
Show InChI InChI=1S/C21H23N3O5S2/c1-28-15-7-8-18(29-2)16(10-15)23-20(25)9-13-3-5-14(6-4-13)22-21-24-17-11-31(26,27)12-19(17)30-21/h3-8,10,17,19H,9,11-12H2,1-2H3,(H,22,24)(H,23,25)
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n/an/a 1.41E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87450
PNG
(5-[[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)thio]met...)
Show SMILES COC(=O)c1ccc(CSc2nnc(-c3ccccc3)n2C)o1
Show InChI InChI=1S/C16H15N3O3S/c1-19-14(11-6-4-3-5-7-11)17-18-16(19)23-10-12-8-9-13(22-12)15(20)21-2/h3-9H,10H2,1-2H3
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n/an/a 1.41E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87460
PNG
(1-(1-keto-6,7-dimethoxy-2-methyl-isoquinoline-4-ca...)
Show SMILES CCOC(=O)C1CCCN(C1)C(=O)c1cn(C)c(=O)c2cc(OC)c(OC)cc12
Show InChI InChI=1S/C21H26N2O6/c1-5-29-21(26)13-7-6-8-23(11-13)20(25)16-12-22(2)19(24)15-10-18(28-4)17(27-3)9-14(15)16/h9-10,12-13H,5-8,11H2,1-4H3
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n/an/a 1.41E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM37082
PNG
(4-[1-(9-fluorobenzothiopheno[3,2-d]pyrimidin-4-yl)...)
Show SMILES CCOC(=O)N1CCN(CC1)C(=O)C1CCN(CC1)c1ncnc2c1sc1cccc(F)c21
Show InChI InChI=1S/C23H26FN5O3S/c1-2-32-23(31)29-12-10-28(11-13-29)22(30)15-6-8-27(9-7-15)21-20-19(25-14-26-21)18-16(24)4-3-5-17(18)33-20/h3-5,14-15H,2,6-13H2,1H3
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n/an/a 1.42E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87472
PNG
(2-[[4-methyl-5-(4-morpholinylmethyl)-1,2,4-triazol...)
Show SMILES CC(C)c1ccc(NC(=O)CSc2nnc(CN3CCOCC3)n2C)cc1
Show InChI InChI=1S/C19H27N5O2S/c1-14(2)15-4-6-16(7-5-15)20-18(25)13-27-19-22-21-17(23(19)3)12-24-8-10-26-11-9-24/h4-7,14H,8-13H2,1-3H3,(H,20,25)
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n/an/a 1.42E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87477
PNG
((3,5-dimethyl-1-piperidinyl)-[3-[(5,5-dioxo-3a,4,6...)
Show SMILES CC1CC(C)CN(C1)C(=O)c1ccc(C)c(NC2=NC3CS(=O)(=O)CC3S2)c1
Show InChI InChI=1S/C20H27N3O3S2/c1-12-6-13(2)9-23(8-12)19(24)15-5-4-14(3)16(7-15)21-20-22-17-10-28(25,26)11-18(17)27-20/h4-5,7,12-13,17-18H,6,8-11H2,1-3H3,(H,21,22)
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n/an/a 1.43E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87424
PNG
(MLS000547398 | N-(2-methoxyethyl)-4-methyl-2-thien...)
Show SMILES COCCNC(=O)c1cc2c3ccccc3n(C)c2s1
Show InChI InChI=1S/C15H16N2O2S/c1-17-12-6-4-3-5-10(12)11-9-13(20-15(11)17)14(18)16-7-8-19-2/h3-6,9H,7-8H2,1-2H3,(H,16,18)
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n/an/a 1.46E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87388
PNG
(2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-1,...)
Show SMILES Cc1nnc(SCc2nc3ccccc3[nH]2)s1
Show InChI InChI=1S/C11H10N4S2/c1-7-14-15-11(17-7)16-6-10-12-8-4-2-3-5-9(8)13-10/h2-5H,6H2,1H3,(H,12,13)
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n/an/a 1.53E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87528
PNG
(1-benzoyl-N-[3-[2-[4-[[cyclopropyl(methyl)amino]-o...)
Show SMILES CN(C1CC1)C(=O)c1ccc(NC(=O)Cc2cccc(NC(=O)C3CCN(CC3)C(=O)c3ccccc3)c2)cc1
Show InChI InChI=1S/C32H34N4O4/c1-35(28-14-15-28)31(39)25-10-12-26(13-11-25)33-29(37)21-22-6-5-9-27(20-22)34-30(38)23-16-18-36(19-17-23)32(40)24-7-3-2-4-8-24/h2-13,20,23,28H,14-19,21H2,1H3,(H,33,37)(H,34,38)
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n/an/a 1.53E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87383
PNG
(MLS000035283 | N-[1-(4-Bromo-benzyl)-2,5-dimethyl-...)
Show SMILES CC(=O)Nc1cc2n(Cc3ccc(Br)cc3)c(C)nc2nc1C
Show InChI InChI=1S/C17H17BrN4O/c1-10-15(21-12(3)23)8-16-17(19-10)20-11(2)22(16)9-13-4-6-14(18)7-5-13/h4-8H,9H2,1-3H3,(H,21,23)
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n/an/a 1.55E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM82881
PNG
(2-(2-acetyl-3-hydroxy-5-methoxy-phenyl)acetic acid...)
Show SMILES COc1cc(O)c(C(C)=O)c(CC(O)=O)c1
Show InChI InChI=1S/C11H12O5/c1-6(12)11-7(4-10(14)15)3-8(16-2)5-9(11)13/h3,5,13H,4H2,1-2H3,(H,14,15)
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n/an/a 1.56E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87444
PNG
((17'-acetyl-10',13'-dimethyl-1'-oxospiro[1,3-dioxo...)
Show SMILES CC(=O)OC1CC2(C)C(CCC2C(C)=O)C2CCC3CC4(CC(=O)C3(C)C12)OCCO4
Show InChI InChI=1S/C25H36O6/c1-14(26)18-7-8-19-17-6-5-16-11-25(29-9-10-30-25)13-21(28)24(16,4)22(17)20(31-15(2)27)12-23(18,19)3/h16-20,22H,5-13H2,1-4H3
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n/an/a 1.60E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM51928
PNG
(MLS001090557 | N-[3-(3-chlorophenyl)phenyl]-1-[(1-...)
Show SMILES CC(C)n1cc(CN2CCC(CC2)C(=O)Nc2cccc(c2)-c2cccc(Cl)c2)cn1
Show InChI InChI=1S/C25H29ClN4O/c1-18(2)30-17-19(15-27-30)16-29-11-9-20(10-12-29)25(31)28-24-8-4-6-22(14-24)21-5-3-7-23(26)13-21/h3-8,13-15,17-18,20H,9-12,16H2,1-2H3,(H,28,31)
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n/an/a 1.64E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87392
PNG
(MLS000080787 | N-[2-[4-(4-chlorobenzoyl)piperazin-...)
Show SMILES Clc1ccc(cc1)C(=O)N1CCN(CC1)c1ccccc1NC(=O)c1cccnc1
Show InChI InChI=1S/C23H21ClN4O2/c24-19-9-7-17(8-10-19)23(30)28-14-12-27(13-15-28)21-6-2-1-5-20(21)26-22(29)18-4-3-11-25-16-18/h1-11,16H,12-15H2,(H,26,29)
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n/an/a 1.64E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87524
PNG
(1-(cyclobutanecarbonyl)-N-[4-[2-[4-(morpholine-4-c...)
Show SMILES O=C(Cc1ccc(NC(=O)C2CCN(CC2)C(=O)C2CCC2)cc1)Nc1ccc(cc1)C(=O)N1CCOCC1
Show InChI InChI=1S/C30H36N4O5/c35-27(31-25-10-6-24(7-11-25)30(38)34-16-18-39-19-17-34)20-21-4-8-26(9-5-21)32-28(36)22-12-14-33(15-13-22)29(37)23-2-1-3-23/h4-11,22-23H,1-3,12-20H2,(H,31,35)(H,32,36)
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n/an/a 1.65E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87525
PNG
(1-(cyclobutanecarbonyl)-N-[4-[2-[4-[methyl(2-pheny...)
Show SMILES CN(CCc1ccccc1)C(=O)c1ccc(NC(=O)Cc2ccc(NC(=O)C3CCN(CC3)C(=O)C3CCC3)cc2)cc1
Show InChI InChI=1S/C35H40N4O4/c1-38(21-18-25-6-3-2-4-7-25)34(42)29-12-16-30(17-13-29)36-32(40)24-26-10-14-31(15-11-26)37-33(41)27-19-22-39(23-20-27)35(43)28-8-5-9-28/h2-4,6-7,10-17,27-28H,5,8-9,18-24H2,1H3,(H,36,40)(H,37,41)
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n/an/a 1.69E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87483
PNG
(3-[4-(4-bromanyl-2-chloranyl-phenyl)sulfonylpipera...)
Show SMILES CC12CCC(=O)N1C(CS2)C(=O)N1CCN(CC1)S(=O)(=O)c1ccc(Br)cc1Cl
Show InChI InChI=1S/C18H21BrClN3O4S2/c1-18-5-4-16(24)23(18)14(11-28-18)17(25)21-6-8-22(9-7-21)29(26,27)15-3-2-12(19)10-13(15)20/h2-3,10,14H,4-9,11H2,1H3
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n/an/a 1.70E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87394
PNG
(5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]furan...)
Show SMILES COC(=O)c1ccc(COC(=O)C23CC4CC(CC(O)(C4)C2)C3)o1
Show InChI InChI=1S/C18H22O6/c1-22-15(19)14-3-2-13(24-14)9-23-16(20)17-5-11-4-12(6-17)8-18(21,7-11)10-17/h2-3,11-12,21H,4-10H2,1H3
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n/an/a 1.74E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87479
PNG
(6-keto-N-methyl-1-phenethyl-N-(pyrazin-2-ylmethyl)...)
Show SMILES CN(Cc1cnccn1)C(=O)C1CCC(=O)N(CCc2ccccc2)C1
Show InChI InChI=1S/C20H24N4O2/c1-23(15-18-13-21-10-11-22-18)20(26)17-7-8-19(25)24(14-17)12-9-16-5-3-2-4-6-16/h2-6,10-11,13,17H,7-9,12,14-15H2,1H3
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n/an/a 1.75E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87418
PNG
(MLS000528951 | N-(5-Ethoxymethyl-[1,3,4]thiadiazol...)
Show SMILES CCOCc1nnc(NC(=O)c2c(OC)cccc2OC)s1
Show InChI InChI=1S/C14H17N3O4S/c1-4-21-8-11-16-17-14(22-11)15-13(18)12-9(19-2)6-5-7-10(12)20-3/h5-7H,4,8H2,1-3H3,(H,15,17,18)
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n/an/a 1.80E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87462
PNG
(3-[(1-oxidopyridin-1-ium-3-carbonyl)amino]benzoic ...)
Show SMILES COC(=O)c1cccc(NC(=O)c2ccc[n+]([O-])c2)c1
Show InChI InChI=1S/C14H12N2O4/c1-20-14(18)10-4-2-6-12(8-10)15-13(17)11-5-3-7-16(19)9-11/h2-9H,1H3,(H,15,17)
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n/an/a 1.80E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87494
PNG
(MLS001082146 | N-(3-methylphenyl)-2-(5-morpholin-4...)
Show SMILES Cc1cccc(c1)N(Cc1ccccc1)C(=O)Cc1ccc(s1)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C24H26N2O4S2/c1-19-6-5-9-21(16-19)26(18-20-7-3-2-4-8-20)23(27)17-22-10-11-24(31-22)32(28,29)25-12-14-30-15-13-25/h2-11,16H,12-15,17-18H2,1H3
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n/an/a 1.86E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87457
PNG
(1,4-Dicaffeylquinic acid | 1,4-bis[(E)-3-(3,4-dihy...)
Show SMILES OC1CC(CC(O)C1OC(=O)\C=C\c1ccc(O)c(O)c1)(OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O
Show InChI InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(32)36-23-19(30)11-25(24(34)35,12-20(23)31)37-22(33)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-31H,11-12H2,(H,34,35)/b7-3+,8-4+
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n/an/a 1.89E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87523
PNG
(1-(cyclohexanecarbonyl)-N-[3-[2-[4-[cyclopropyl(me...)
Show SMILES CN(C1CC1)C(=O)c1ccc(NC(=O)Cc2cccc(NC(=O)C3CCN(CC3)C(=O)C3CCCCC3)c2)cc1
Show InChI InChI=1S/C32H40N4O4/c1-35(28-14-15-28)31(39)25-10-12-26(13-11-25)33-29(37)21-22-6-5-9-27(20-22)34-30(38)23-16-18-36(19-17-23)32(40)24-7-3-2-4-8-24/h5-6,9-13,20,23-24,28H,2-4,7-8,14-19,21H2,1H3,(H,33,37)(H,34,38)
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n/an/a 1.89E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87451
PNG
((Pyridin-2-ylsulfanyl)-acetic acid [1-(4-isopropox...)
Show SMILES COc1cc(\C=N\NC(=O)CSc2ccccn2)ccc1OC(C)C
Show InChI InChI=1S/C18H21N3O3S/c1-13(2)24-15-8-7-14(10-16(15)23-3)11-20-21-17(22)12-25-18-6-4-5-9-19-18/h4-11,13H,12H2,1-3H3,(H,21,22)/b20-11+
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n/an/a 1.91E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87405
PNG
(2-[(3-bromobenzoyl)amino]-5-hydroxy-benzoic acid |...)
Show SMILES OC(=O)c1cc(O)ccc1NC(=O)c1cccc(Br)c1
Show InChI InChI=1S/C14H10BrNO4/c15-9-3-1-2-8(6-9)13(18)16-12-5-4-10(17)7-11(12)14(19)20/h1-7,17H,(H,16,18)(H,19,20)
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n/an/a 1.91E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87400
PNG
((3E)-3-[(1-adamantylamino)methylene]pyrrolidine-2,...)
Show SMILES O=C1CNC(=O)C1=CNC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C15H20N2O2/c18-13-8-16-14(19)12(13)7-17-15-4-9-1-10(5-15)3-11(2-9)6-15/h7,9-11,17H,1-6,8H2,(H,16,19)
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n/an/a 1.94E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87386
PNG
(1-(1-benzyl-4-piperidyl)pentan-1-one | 1-(1-benzyl...)
Show SMILES CCCCC(=O)C1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C17H25NO/c1-2-3-9-17(19)16-10-12-18(13-11-16)14-15-7-5-4-6-8-15/h4-8,16H,2-3,9-14H2,1H3
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n/an/a 1.94E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM40609
PNG
(7-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-tr...)
Show SMILES Cc1ccc(c(C)c1)-n1c(SCc2cc(=O)n3ccsc3n2)nnc1-c1cccnc1
Show InChI InChI=1S/C22H18N6OS2/c1-14-5-6-18(15(2)10-14)28-20(16-4-3-7-23-12-16)25-26-22(28)31-13-17-11-19(29)27-8-9-30-21(27)24-17/h3-12H,13H2,1-2H3
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n/an/a 1.96E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87512
PNG
(2-[(1S,12bS)-12b-ethyl-1-[4-(2-furoyl)piperazine-1...)
Show SMILES CC[C@@]12[C@H](CC(CC(=O)NCc3cccc(c3)C(F)(F)F)C(=O)N1CCc1c2[nH]c2ccc(OC)cc12)C(=O)N1CCN(CC1)C(=O)c1ccco1
Show InChI InChI=1S/C38H40F3N5O6/c1-3-37-29(35(49)44-13-15-45(16-14-44)36(50)31-8-5-17-52-31)19-24(20-32(47)42-22-23-6-4-7-25(18-23)38(39,40)41)34(48)46(37)12-11-27-28-21-26(51-2)9-10-30(28)43-33(27)37/h4-10,17-18,21,24,29,43H,3,11-16,19-20,22H2,1-2H3,(H,42,47)/t24?,29-,37+/m1/s1
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n/an/a 2.01E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87497
PNG
(MLS002158118 | N,N-bis(2-methoxyethyl)-2-[5-(4-met...)
Show SMILES COCCN(CCOC)C(=O)CSc1ccc(cn1)S(=O)(=O)N1CCN(C)CC1
Show InChI InChI=1S/C18H30N4O5S2/c1-20-6-8-22(9-7-20)29(24,25)16-4-5-17(19-14-16)28-15-18(23)21(10-12-26-2)11-13-27-3/h4-5,14H,6-13,15H2,1-3H3
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n/an/a 2.05E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87422
PNG
(4-[4-(3-chlorophenyl)piperazin-1-yl]carbonyl-6,7-d...)
Show SMILES COc1cc2c(cn(C)c(=O)c2cc1OC)C(=O)N1CCN(CC1)c1cccc(Cl)c1
Show InChI InChI=1S/C23H24ClN3O4/c1-25-14-19(17-12-20(30-2)21(31-3)13-18(17)22(25)28)23(29)27-9-7-26(8-10-27)16-6-4-5-15(24)11-16/h4-6,11-14H,7-10H2,1-3H3
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n/an/a 2.05E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50711
PNG
(2-(2-carbomethoxy-4-hydroxy-6-methoxy-phenoxy)-6-h...)
Show SMILES COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1C(O)=O
Show InChI InChI=1S/C17H16O8/c1-8-4-11(19)14(16(20)21)12(5-8)25-15-10(17(22)24-3)6-9(18)7-13(15)23-2/h4-7,18-19H,1-3H3,(H,20,21)
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n/an/a 2.07E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87518
PNG
(1-[cyclopentyl(oxo)methyl]-N-[4-[2-[4-[[methyl-(ph...)
Show SMILES CN(Cc1ccccc1)C(=O)c1ccc(NC(=O)Cc2ccc(NC(=O)C3CCN(CC3)C(=O)C3CCCC3)cc2)cc1
Show InChI InChI=1S/C35H40N4O4/c1-38(24-26-7-3-2-4-8-26)34(42)29-13-17-30(18-14-29)36-32(40)23-25-11-15-31(16-12-25)37-33(41)27-19-21-39(22-20-27)35(43)28-9-5-6-10-28/h2-4,7-8,11-18,27-28H,5-6,9-10,19-24H2,1H3,(H,36,40)(H,37,41)
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n/an/a 2.07E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87390
PNG
(MLS000042591 | N-(3-chlorophenyl)-2-(3-ketothiomor...)
Show SMILES Clc1cccc(NC(=O)CC2SCCNC2=O)c1
Show InChI InChI=1S/C12H13ClN2O2S/c13-8-2-1-3-9(6-8)15-11(16)7-10-12(17)14-4-5-18-10/h1-3,6,10H,4-5,7H2,(H,14,17)(H,15,16)
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n/an/a 2.08E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM46593
PNG
(2,6-bis(chloranyl)-N-[2-oxidanyl-1,3-bis(oxidanyli...)
Show SMILES OC1(NC(=O)c2c(Cl)cccc2Cl)C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C16H9Cl2NO4/c17-10-6-3-7-11(18)12(10)15(22)19-16(23)13(20)8-4-1-2-5-9(8)14(16)21/h1-7,23H,(H,19,22)
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n/an/a 2.10E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87400
PNG
((3E)-3-[(1-adamantylamino)methylene]pyrrolidine-2,...)
Show SMILES O=C1CNC(=O)C1=CNC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C15H20N2O2/c18-13-8-16-14(19)12(13)7-17-15-4-9-1-10(5-15)3-11(2-9)6-15/h7,9-11,17H,1-6,8H2,(H,16,19)
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n/an/a 2.10E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87393
PNG
(5-[[4-(tetrazol-1-yl)benzoyl]oxymethyl]furan-2-car...)
Show SMILES COC(=O)c1ccc(COC(=O)c2ccc(cc2)-n2cnnn2)o1
Show InChI InChI=1S/C15H12N4O5/c1-22-15(21)13-7-6-12(24-13)8-23-14(20)10-2-4-11(5-3-10)19-9-16-17-18-19/h2-7,9H,8H2,1H3
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n/an/a 2.11E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87516
PNG
(1-(cyclopentanecarbonyl)-N-[3-[2-[4-[cyclopropyl(m...)
Show SMILES CN(C1CC1)C(=O)c1ccc(NC(=O)Cc2cccc(NC(=O)C3CCN(CC3)C(=O)C3CCCC3)c2)cc1
Show InChI InChI=1S/C31H38N4O4/c1-34(27-13-14-27)30(38)24-9-11-25(12-10-24)32-28(36)20-21-5-4-8-26(19-21)33-29(37)22-15-17-35(18-16-22)31(39)23-6-2-3-7-23/h4-5,8-12,19,22-23,27H,2-3,6-7,13-18,20H2,1H3,(H,32,36)(H,33,37)
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n/an/a 2.12E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87402
PNG
(5-[[[5-[[[2-(4-chlorophenoxy)-1-oxoethyl]amino]met...)
Show SMILES COC(=O)c1ccc(CSc2nnc(CNC(=O)COc3ccc(Cl)cc3)o2)o1
Show InChI InChI=1S/C18H16ClN3O6S/c1-25-17(24)14-7-6-13(27-14)10-29-18-22-21-16(28-18)8-20-15(23)9-26-12-4-2-11(19)3-5-12/h2-7H,8-10H2,1H3,(H,20,23)
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n/an/a 2.14E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87507
PNG
(1-[4-(4-bromanyl-3-methyl-phenyl)sulfonylpiperazin...)
Show SMILES Cc1cc(ccc1Br)S(=O)(=O)N1CCN(CC1)C(=O)CCC(=O)N1CCOCC1
Show InChI InChI=1S/C19H26BrN3O5S/c1-15-14-16(2-3-17(15)20)29(26,27)23-8-6-21(7-9-23)18(24)4-5-19(25)22-10-12-28-13-11-22/h2-3,14H,4-13H2,1H3
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n/an/a 2.15E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87498
PNG
(7-[2-[4-(3,4-dimethylphenyl)sulfonyl-1-piperazinyl...)
Show SMILES Cc1ccc(cc1C)S(=O)(=O)N1CCN(CC1)C(=O)Cn1cnc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C21H26N6O5S/c1-14-5-6-16(11-15(14)2)33(31,32)27-9-7-25(8-10-27)17(28)12-26-13-22-19-18(26)20(29)24(4)21(30)23(19)3/h5-6,11,13H,7-10,12H2,1-4H3
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n/an/a 2.15E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87428
PNG
(2-(3-Chloro-phenyl)-3-phenyl-tetrahydro-pyrazolo[1...)
Show SMILES Clc1cccc(c1)N1C(N2CCCN2C1=O)c1ccccc1
Show InChI InChI=1S/C17H16ClN3O/c18-14-8-4-9-15(12-14)21-16(13-6-2-1-3-7-13)19-10-5-11-20(19)17(21)22/h1-4,6-9,12,16H,5,10-11H2
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n/an/a 2.22E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87456
PNG
(2-amino-4-(butylthio)-1H-pyrimidin-6-one | 2-amino...)
Show SMILES CCCCSc1cc(=O)[nH]c(N)n1
Show InChI InChI=1S/C8H13N3OS/c1-2-3-4-13-7-5-6(12)10-8(9)11-7/h5H,2-4H2,1H3,(H3,9,10,11,12)
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n/an/a 2.22E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87436
PNG
((3aS,5S,9aS)-2-o-anisyl-5-piazthiol-5-yl-3a,4,5,7,...)
Show SMILES COc1ccccc1CN1C[C@@H]2C[C@H](N3CCC[C@@]23C1=O)c1ccc2nsnc2c1
Show InChI InChI=1S/C23H24N4O2S/c1-29-21-6-3-2-5-16(21)13-26-14-17-12-20(27-10-4-9-23(17,27)22(26)28)15-7-8-18-19(11-15)25-30-24-18/h2-3,5-8,11,17,20H,4,9-10,12-14H2,1H3/t17-,20-,23-/m0/s1
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n/an/a 2.23E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87480
PNG
(1-[(2-propyl-5-pyrimidinyl)methyl]-N-[3-(4-thiazol...)
Show SMILES CCCc1ncc(CN2CCC(CC2)C(=O)Nc2cccc(c2)-c2cscn2)cn1
Show InChI InChI=1S/C23H27N5OS/c1-2-4-22-24-12-17(13-25-22)14-28-9-7-18(8-10-28)23(29)27-20-6-3-5-19(11-20)21-15-30-16-26-21/h3,5-6,11-13,15-16,18H,2,4,7-10,14H2,1H3,(H,27,29)
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n/an/a 2.23E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87461
PNG
(MLS000877687 | SMR000472064 | cid_16725297)
Show SMILES CCC1(CC)C2[C@@H](C=C(C[C@@H]3C2=C([C@H](C)n2n3c(=O)n(-c3ccccc3)c2=O)C1=O)C(=O)OC)C(=O)OC
Show InChI InChI=1S/C28H31N3O7/c1-6-28(7-2)22-18(25(34)38-5)13-16(24(33)37-4)14-19-21(22)20(23(28)32)15(3)30-26(35)29(27(36)31(19)30)17-11-9-8-10-12-17/h8-13,15,18-19,22H,6-7,14H2,1-5H3/t15-,18+,19+,22?/m0/s1
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n/an/a 2.24E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87515
PNG
((1-hydroxy-3-phenethyl-4-pyridylidene)amine | 1-hy...)
Show SMILES On1ccc(=N)c(CCc2ccccc2)c1
Show InChI InChI=1S/C13H14N2O/c14-13-8-9-15(16)10-12(13)7-6-11-4-2-1-3-5-11/h1-5,8-10,14,16H,6-7H2
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n/an/a 2.33E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87384
PNG
((2,5-Dioxo-hexahydro-imidazo[4,5-d]imidazol-1-yl)-...)
Show SMILES CCOC(=O)CN1C2NC(=O)NC2NC1=O
Show InChI InChI=1S/C8H12N4O4/c1-2-16-4(13)3-12-6-5(10-8(12)15)9-7(14)11-6/h5-6H,2-3H2,1H3,(H,10,15)(H2,9,11,14)
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n/an/a 2.38E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87389
PNG
(MLS000082580 | SMR000044805 | cid_663821)
Show SMILES OCCN1CCN(CC1)c1ncnc2c1sc1nc(N3CCOCC3)c3CCCc3c21
Show InChI InChI=1S/C22H28N6O2S/c29-11-8-26-4-6-27(7-5-26)21-19-18(23-14-24-21)17-15-2-1-3-16(15)20(25-22(17)31-19)28-9-12-30-13-10-28/h14,29H,1-13H2
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n/an/a 2.42E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM60029
PNG
(2-[2-[[4-(2,4-dimethylphenyl)-5-(3-pyridinyl)-1,2,...)
Show SMILES Cc1ccc(c(C)c1)-n1c(SCC(=O)N2Cc3ccccc3CC2C(O)=O)nnc1-c1cccnc1
Show InChI InChI=1S/C27H25N5O3S/c1-17-9-10-22(18(2)12-17)32-25(20-8-5-11-28-14-20)29-30-27(32)36-16-24(33)31-15-21-7-4-3-6-19(21)13-23(31)26(34)35/h3-12,14,23H,13,15-16H2,1-2H3,(H,34,35)
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n/an/a 2.49E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87473
PNG
(4-Amino-isothiazole-3,5-dicarboxylic acid 3-amide ...)
Show SMILES CCOc1ccccc1N(C(C(=O)NCC1CCCO1)c1ccc2ncccc2c1)C(=O)c1snc(C(N)=O)c1N
Show InChI InChI=1S/C29H30N6O5S/c1-2-39-22-10-4-3-9-21(22)35(29(38)26-23(30)24(27(31)36)34-41-26)25(28(37)33-16-19-8-6-14-40-19)18-11-12-20-17(15-18)7-5-13-32-20/h3-5,7,9-13,15,19,25H,2,6,8,14,16,30H2,1H3,(H2,31,36)(H,33,37)
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n/an/a 2.51E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87438
PNG
(4-[[2-[2-[(2-hydroxyethylamino)methyl]phenoxy]-1-o...)
Show SMILES CCOC(=O)c1ccc(NC(=O)COc2ccccc2CNCCO)cc1
Show InChI InChI=1S/C20H24N2O5/c1-2-26-20(25)15-7-9-17(10-8-15)22-19(24)14-27-18-6-4-3-5-16(18)13-21-11-12-23/h3-10,21,23H,2,11-14H2,1H3,(H,22,24)
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n/an/a 2.53E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM32085
PNG
(MLS000085603 | N-(2-hydroxy-1,3-diketo-indan-2-yl)...)
Show SMILES OC1(NC(=O)c2ccccc2)C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C16H11NO4/c18-13-11-8-4-5-9-12(11)14(19)16(13,21)17-15(20)10-6-2-1-3-7-10/h1-9,21H,(H,17,20)
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n/an/a 2.55E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87433
PNG
(MLS000718802 | N-(3-chloranyl-4-fluoranyl-phenyl)-...)
Show SMILES Fc1ccc(NC(=O)CC2SCCNC2=O)cc1Cl
Show InChI InChI=1S/C12H12ClFN2O2S/c13-8-5-7(1-2-9(8)14)16-11(17)6-10-12(18)15-3-4-19-10/h1-2,5,10H,3-4,6H2,(H,15,18)(H,16,17)
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n/an/a 2.57E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87440
PNG
(4-[[1-oxo-2-[2-[(2-phenylethylamino)methyl]phenoxy...)
Show SMILES CCOC(=O)c1ccc(NC(=O)COc2ccccc2CNCCc2ccccc2)cc1
Show InChI InChI=1S/C26H28N2O4/c1-2-31-26(30)21-12-14-23(15-13-21)28-25(29)19-32-24-11-7-6-10-22(24)18-27-17-16-20-8-4-3-5-9-20/h3-15,27H,2,16-19H2,1H3,(H,28,29)
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n/an/a 2.59E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87478
PNG
(4-[(5,5-diketo-3a,4,6,6a-tetrahydrothieno[3,4-d]th...)
Show SMILES COc1ccc(CCNC(=O)c2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)cc1OC
Show InChI InChI=1S/C22H25N3O5S2/c1-29-18-8-3-14(11-19(18)30-2)9-10-23-21(26)15-4-6-16(7-5-15)24-22-25-17-12-32(27,28)13-20(17)31-22/h3-8,11,17,20H,9-10,12-13H2,1-2H3,(H,23,26)(H,24,25)
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n/an/a 2.63E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87407
PNG
(MLS000066683 | N-(3,5-dichlorophenyl)-2-(3-ketothi...)
Show SMILES Clc1cc(Cl)cc(NC(=O)CC2SCCNC2=O)c1
Show InChI InChI=1S/C12H12Cl2N2O2S/c13-7-3-8(14)5-9(4-7)16-11(17)6-10-12(18)15-1-2-19-10/h3-5,10H,1-2,6H2,(H,15,18)(H,16,17)
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n/an/a 2.64E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87425
PNG
(2-[(3,5-dichloro-4-ethoxy-benzoyl)amino]benzoic ac...)
Show SMILES CCOc1c(Cl)cc(cc1Cl)C(=O)Nc1ccccc1C(O)=O
Show InChI InChI=1S/C16H13Cl2NO4/c1-2-23-14-11(17)7-9(8-12(14)18)15(20)19-13-6-4-3-5-10(13)16(21)22/h3-8H,2H2,1H3,(H,19,20)(H,21,22)
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n/an/a 2.68E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87526
PNG
(1-(cyclopentanecarbonyl)-N-[4-[2-keto-2-[3-(piperi...)
Show SMILES O=C(Cc1ccc(NC(=O)C2CCN(CC2)C(=O)C2CCCC2)cc1)Nc1cccc(c1)C(=O)N1CCCCC1
Show InChI InChI=1S/C32H40N4O4/c37-29(33-28-10-6-9-26(22-28)32(40)35-17-4-1-5-18-35)21-23-11-13-27(14-12-23)34-30(38)24-15-19-36(20-16-24)31(39)25-7-2-3-8-25/h6,9-14,22,24-25H,1-5,7-8,15-21H2,(H,33,37)(H,34,38)
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n/an/a 2.92E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87505
PNG
(7-[[(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)...)
Show SMILES CCOC(=O)CCCCCC(=O)Nc1ccc2O[C@@H](CN(C)Cc3ccc4OCOc4c3)[C@H](C)CN([C@H](C)CO)C(=O)Cc2c1
Show InChI InChI=1S/C34H47N3O8/c1-5-42-34(41)10-8-6-7-9-32(39)35-27-12-14-28-26(16-27)17-33(40)37(24(3)21-38)18-23(2)31(45-28)20-36(4)19-25-11-13-29-30(15-25)44-22-43-29/h11-16,23-24,31,38H,5-10,17-22H2,1-4H3,(H,35,39)/t23-,24-,31+/m1/s1
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n/an/a 3.08E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87442
PNG
(4-(8-azabicyclo[3.2.1]octan-3-ylcarbamoylamino)ben...)
Show SMILES CCOC(=O)c1ccc(NC(=O)NC2CC3CCC(C2)N3)cc1
Show InChI InChI=1S/C17H23N3O3/c1-2-23-16(21)11-3-5-12(6-4-11)19-17(22)20-15-9-13-7-8-14(10-15)18-13/h3-6,13-15,18H,2,7-10H2,1H3,(H2,19,20,22)
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n/an/a 3.17E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87429
PNG
(2-(3-Chloro-phenyl)-3-(4-chloro-phenyl)-tetrahydro...)
Show SMILES Clc1ccc(cc1)C1N2CCCN2C(=O)N1c1cccc(Cl)c1
Show InChI InChI=1S/C17H15Cl2N3O/c18-13-7-5-12(6-8-13)16-20-9-2-10-21(20)17(23)22(16)15-4-1-3-14(19)11-15/h1,3-8,11,16H,2,9-10H2
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n/an/a 3.18E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87465
PNG
(5-Phenyl-5H-pyrano[2,3-d;6,5-d']dipyrimidine-4...)
Show SMILES O=c1[nH]cnc2Oc3nc[nH]c(=O)c3C(c3ccccc3)c12
Show InChI InChI=1S/C15H10N4O3/c20-12-10-9(8-4-2-1-3-5-8)11-13(21)17-7-19-15(11)22-14(10)18-6-16-12/h1-7,9H,(H,16,18,20)(H,17,19,21)
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n/an/a 3.20E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87499
PNG
(3-(azetidin-1-ylcarbonyl)-4-chloranyl-N-methyl-N-(...)
Show SMILES CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(c1)C(=O)N1CCC1
Show InChI InChI=1S/C18H19ClN2O3S/c1-20(13-14-6-3-2-4-7-14)25(23,24)15-8-9-17(19)16(12-15)18(22)21-10-5-11-21/h2-4,6-9,12H,5,10-11,13H2,1H3
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n/an/a 3.29E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87506
PNG
((3S,5R,10S,13S)-10,13-dimethyl-3-oxidanyl-2,3,4,5,...)
Show SMILES C[C@]12CCC3C(C1CCC2=O)C(=O)C[C@H]1C[C@@H](O)CC[C@]31C
Show InChI InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h11-14,17,20H,3-10H2,1-2H3/t11-,12+,13?,14?,17?,18+,19+/m1/s1
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n/an/a 3.38E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87441
PNG
((3aS,5S,9aS)-2-(2-methylbenzyl)-5-piazthiol-5-yl-3...)
Show SMILES Cc1ccccc1CN1C[C@@H]2C[C@H](N3CCC[C@@]23C1=O)c1ccc2nsnc2c1
Show InChI InChI=1S/C23H24N4OS/c1-15-5-2-3-6-17(15)13-26-14-18-12-21(27-10-4-9-23(18,27)22(26)28)16-7-8-19-20(11-16)25-29-24-19/h2-3,5-8,11,18,21H,4,9-10,12-14H2,1H3/t18-,21-,23-/m0/s1
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n/an/a 3.41E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87406
PNG
(2-(1-{3-[3-(1H-imidazol-1-yl)propyl]-4-oxo-3,4-dih...)
Show SMILES CCC(N1C(=O)c2ccccc2C1=O)c1nc2ccccc2c(=O)n1CCCn1ccnc1
Show InChI InChI=1S/C25H23N5O3/c1-2-21(30-24(32)17-8-3-4-9-18(17)25(30)33)22-27-20-11-6-5-10-19(20)23(31)29(22)14-7-13-28-15-12-26-16-28/h3-6,8-12,15-16,21H,2,7,13-14H2,1H3
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n/an/a 3.52E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50579
PNG
(3,6,7-trimethoxyphenanthrene-2,5-diol | MLS0008635...)
Show SMILES COc1cc2c(ccc3cc(OC)c(OC)c(O)c23)cc1O
Show InChI InChI=1S/C17H16O5/c1-20-13-8-11-9(6-12(13)18)4-5-10-7-14(21-2)17(22-3)16(19)15(10)11/h4-8,18-19H,1-3H3
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n/an/a 3.52E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87513
PNG
(2-[(1S,12bS)-12b-ethyl-1-[4-(2-furoyl)piperazine-1...)
Show SMILES CC[C@@]12[C@H](CC(CC(=O)NCCCN(C)C)C(=O)N1CCc1c2[nH]c2ccc(OC)cc12)C(=O)N1CCN(CC1)C(=O)c1ccco1
Show InChI InChI=1S/C35H46N6O6/c1-5-35-27(33(44)39-15-17-40(18-16-39)34(45)29-8-6-19-47-29)20-23(21-30(42)36-12-7-13-38(2)3)32(43)41(35)14-11-25-26-22-24(46-4)9-10-28(26)37-31(25)35/h6,8-10,19,22-23,27,37H,5,7,11-18,20-21H2,1-4H3,(H,36,42)/t23?,27-,35+/m1/s1
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n/an/a 3.53E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87401
PNG
(1-(2-furoyl)-4-{4-[(2-methoxyphenoxy)methyl]benzoy...)
Show SMILES COc1ccccc1OCc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)c1ccco1
Show InChI InChI=1S/C24H24N2O5/c1-29-20-5-2-3-6-21(20)31-17-18-8-10-19(11-9-18)23(27)25-12-14-26(15-13-25)24(28)22-7-4-16-30-22/h2-11,16H,12-15,17H2,1H3
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n/an/a 3.60E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87387
PNG
(2-[2-(4-methylpiperazin-1-yl)-2-oxidanylidene-ethy...)
Show SMILES CN1CCN(CC1)C(=O)CSc1nc(ccc1C#N)-c1ccncc1
Show InChI InChI=1S/C18H19N5OS/c1-22-8-10-23(11-9-22)17(24)13-25-18-15(12-19)2-3-16(21-18)14-4-6-20-7-5-14/h2-7H,8-11,13H2,1H3
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n/an/a 3.90E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87509
PNG
(2-[(1S,3R,12bS)-9-chloranyl-12b-ethyl-1-[4-(furan-...)
Show SMILES CC[C@@]12[C@H](C[C@H](CC(=O)NCCCN(C)C)C(=O)N1CCc1c2[nH]c2ccc(Cl)cc12)C(=O)N1CCN(CC1)C(=O)c1ccco1
Show InChI InChI=1S/C34H43ClN6O5/c1-4-34-26(32(44)39-14-16-40(17-15-39)33(45)28-7-5-18-46-28)19-22(20-29(42)36-11-6-12-38(2)3)31(43)41(34)13-10-24-25-21-23(35)8-9-27(25)37-30(24)34/h5,7-9,18,21-22,26,37H,4,6,10-17,19-20H2,1-3H3,(H,36,42)/t22-,26-,34+/m1/s1
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n/an/a 4.68E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87476
PNG
(4-Amino-isothiazole-3,5-dicarboxylic acid 3-amide ...)
Show SMILES COc1ccccc1N(C(C(=O)NCc1ccccc1)c1ccc(O)cc1)C(=O)c1snc(C(N)=O)c1N
Show InChI InChI=1S/C27H25N5O5S/c1-37-20-10-6-5-9-19(20)32(27(36)24-21(28)22(25(29)34)31-38-24)23(17-11-13-18(33)14-12-17)26(35)30-15-16-7-3-2-4-8-16/h2-14,23,33H,15,28H2,1H3,(H2,29,34)(H,30,35)
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n/an/a 5.00E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50578
PNG
(3-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl...)
Show SMILES OCC1OC(OC(CCc2ccccc2)CC(O)=O)C(O)C(O)C1O
Show InChI InChI=1S/C17H24O8/c18-9-12-14(21)15(22)16(23)17(25-12)24-11(8-13(19)20)7-6-10-4-2-1-3-5-10/h1-5,11-12,14-18,21-23H,6-9H2,(H,19,20)
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n/an/a 5.02E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87468
PNG
(MLS000879146 | N-[2-(dimethylamino)ethyl]-N-(6-eth...)
Show SMILES CCOc1ccc2nc(sc2c1)N(CCN(C)C)C(=O)c1cc2ccccc2cc1OC
Show InChI InChI=1S/C25H27N3O3S/c1-5-31-19-10-11-21-23(16-19)32-25(26-21)28(13-12-27(2)3)24(29)20-14-17-8-6-7-9-18(17)15-22(20)30-4/h6-11,14-16H,5,12-13H2,1-4H3
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n/an/a 5.20E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87469
PNG
(1-[(1-isopropylpyrazol-4-yl)methyl]-N-(3-thiazol-4...)
Show SMILES CC(C)n1cc(CN2CCC(CC2)C(=O)Nc2cccc(c2)-c2cscn2)cn1
Show InChI InChI=1S/C22H27N5OS/c1-16(2)27-13-17(11-24-27)12-26-8-6-18(7-9-26)22(28)25-20-5-3-4-19(10-20)21-14-29-15-23-21/h3-5,10-11,13-16,18H,6-9,12H2,1-2H3,(H,25,28)
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n/an/a 5.45E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87459
PNG
(MLS000851174 | N-[1-[(2R,5S)-5-(hydroxymethyl)-2-o...)
Show SMILES OC[C@@H]1CC[C@@H](O1)n1ccc(NC(=O)c2ccccc2)nc1=O
Show InChI InChI=1S/C16H17N3O4/c20-10-12-6-7-14(23-12)19-9-8-13(18-16(19)22)17-15(21)11-4-2-1-3-5-11/h1-5,8-9,12,14,20H,6-7,10H2,(H,17,18,21,22)/t12-,14+/m0/s1
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n/an/a 6.66E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87464
PNG
(2-(2-Benzyl-quinazolin-4-ylsulfanyl)-N,N-diethyl-a...)
Show SMILES CCN(CC)C(=O)CSc1nc(Cc2ccccc2)nc2ccccc12
Show InChI InChI=1S/C21H23N3OS/c1-3-24(4-2)20(25)15-26-21-17-12-8-9-13-18(17)22-19(23-21)14-16-10-6-5-7-11-16/h5-13H,3-4,14-15H2,1-2H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM61210
PNG
(3-Acetyl-3a,8b-dihydroxy-2-methyl-3a,8b-dihydro-in...)
Show SMILES CC(=O)C1=C(C)OC2(O)c3ccccc3C(=O)C12O
Show InChI InChI=1S/C14H12O5/c1-7(15)11-8(2)19-14(18)10-6-4-3-5-9(10)12(16)13(11,14)17/h3-6,17-18H,1-2H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87430
PNG
(2-[2-[(3,4-dimethoxyphenyl)methyl]-1-benzimidazoly...)
Show SMILES COc1ccc(\C=N\NC(=O)Cn2c(Cc3ccc(OC)c(OC)c3)nc3ccccc23)cc1
Show InChI InChI=1S/C26H26N4O4/c1-32-20-11-8-18(9-12-20)16-27-29-26(31)17-30-22-7-5-4-6-21(22)28-25(30)15-19-10-13-23(33-2)24(14-19)34-3/h4-14,16H,15,17H2,1-3H3,(H,29,31)/b27-16+
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87445
PNG
(7-(2-chlorobenzyl)-8-(2-furfurylamino)-3-methyl-xa...)
Show SMILES Cn1c2nc(NCc3ccco3)n(Cc3ccccc3Cl)c2c(=O)[nH]c1=O
Show InChI InChI=1S/C18H16ClN5O3/c1-23-15-14(16(25)22-18(23)26)24(10-11-5-2-3-7-13(11)19)17(21-15)20-9-12-6-4-8-27-12/h2-8H,9-10H2,1H3,(H,20,21)(H,22,25,26)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM83927
PNG
(5-[3-(2-furanyl)-[1,2,4]triazolo[3,4-a]phthalazin-...)
Show SMILES Cc1ccc(cc1S(=O)(=O)NCC1CCCO1)-c1nn2c(nnc2c2ccccc12)-c1ccco1
Show InChI InChI=1S/C25H23N5O4S/c1-16-10-11-17(14-22(16)35(31,32)26-15-18-6-4-12-33-18)23-19-7-2-3-8-20(19)24-27-28-25(30(24)29-23)21-9-5-13-34-21/h2-3,5,7-11,13-14,18,26H,4,6,12,15H2,1H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87467
PNG
(6-[(2E)-2-(phenylmethylene)hydrazinyl]-1H-pyrimidi...)
Show SMILES O=c1nccc(N=NCc2ccccc2)[nH]1
Show InChI InChI=1S/C11H10N4O/c16-11-12-7-6-10(14-11)15-13-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,14,16)/b15-13+
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87474
PNG
(2-(8-chloranyl-5-oxidanylidene-pyrido[2,3-b][1,5]b...)
Show SMILES CCOc1ccc(CCNC(=O)CN2c3cc(Cl)ccc3Oc3ncccc3C2=O)cc1
Show InChI InChI=1S/C24H22ClN3O4/c1-2-31-18-8-5-16(6-9-18)11-13-26-22(29)15-28-20-14-17(25)7-10-21(20)32-23-19(24(28)30)4-3-12-27-23/h3-10,12,14H,2,11,13,15H2,1H3,(H,26,29)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87471
PNG
(4-Amino-isothiazole-3,5-dicarboxylic acid 3-amide ...)
Show SMILES CCOc1ccccc1N(C(C(=O)NCc1ccccc1)c1ccc(O)cc1)C(=O)c1snc(C(N)=O)c1N
Show InChI InChI=1S/C28H27N5O5S/c1-2-38-21-11-7-6-10-20(21)33(28(37)25-22(29)23(26(30)35)32-39-25)24(18-12-14-19(34)15-13-18)27(36)31-16-17-8-4-3-5-9-17/h3-15,24,34H,2,16,29H2,1H3,(H2,30,35)(H,31,36)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM46563
PNG
(4-chloranyl-N-[1-(phenylmethyl)pyrrolo[3,2-b]quino...)
Show SMILES Clc1ccc(cc1)S(=O)(=O)Nc1cc2nc3ccccc3nc2n1Cc1ccccc1
Show InChI InChI=1S/C23H17ClN4O2S/c24-17-10-12-18(13-11-17)31(29,30)27-22-14-21-23(26-20-9-5-4-8-19(20)25-21)28(22)15-16-6-2-1-3-7-16/h1-14,27H,15H2
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM43224
PNG
(1-ethyl-6-methyl-3-[(E)-2-phenylethenyl]pyrimido[5...)
Show SMILES CCn1nc(\C=C\c2ccccc2)nc2c1nc(=O)n(C)c2=O
Show InChI InChI=1S/C16H15N5O2/c1-3-21-14-13(15(22)20(2)16(23)18-14)17-12(19-21)10-9-11-7-5-4-6-8-11/h4-10H,3H2,1-2H3/b10-9+
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM64862
PNG
(5-chloranyl-7-[(4-methylpiperazin-1-yl)-pyridin-2-...)
Show SMILES CN1CCN(CC1)C(c1ccccn1)c1cc(Cl)c2cccnc2c1O
Show InChI InChI=1S/C20H21ClN4O/c1-24-9-11-25(12-10-24)19(17-6-2-3-7-22-17)15-13-16(21)14-5-4-8-23-18(14)20(15)26/h2-8,13,19,26H,9-12H2,1H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87416
PNG
(2,4-dimethyl-5-oxo-1-[1]benzopyrano[3,4-c]pyridine...)
Show SMILES COC(=O)c1c(C)nc(C)c2c1c1ccccc1oc2=O
Show InChI InChI=1S/C16H13NO4/c1-8-12(15(18)20-3)14-10-6-4-5-7-11(10)21-16(19)13(14)9(2)17-8/h4-7H,1-3H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM35438
PNG
(2-ethylsulfanylethyl 2-methyl-5-oxidanylidene-4-(4...)
Show SMILES CCSCCOC(=O)C1=C(C)N=C2CCCC(=O)C2C1c1coc2ccccc2c1=O
Show InChI InChI=1S/C24H25NO5S/c1-3-31-12-11-29-24(28)20-14(2)25-17-8-6-9-18(26)22(17)21(20)16-13-30-19-10-5-4-7-15(19)23(16)27/h4-5,7,10,13,21-22H,3,6,8-9,11-12H2,1-2H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87453
PNG
(3-[(3-methyl-7,8-dihydro-6H-cyclopenta[4,5]thieno[...)
Show SMILES Cc1nc(Nc2cccc(O)c2)c2c3CCCc3sc2n1
Show InChI InChI=1S/C16H15N3OS/c1-9-17-15(19-10-4-2-5-11(20)8-10)14-12-6-3-7-13(12)21-16(14)18-9/h2,4-5,8,20H,3,6-7H2,1H3,(H,17,18,19)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87496
PNG
(MLS002182960 | N-(5-butyl-1,3,4-thiadiazol-2-yl)-4...)
Show SMILES CCCCc1nnc(NC(=O)c2ccc(OCc3c(C)noc3C)cc2)s1
Show InChI InChI=1S/C19H22N4O3S/c1-4-5-6-17-21-22-19(27-17)20-18(24)14-7-9-15(10-8-14)25-11-16-12(2)23-26-13(16)3/h7-10H,4-6,11H2,1-3H3,(H,20,22,24)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM87449
PNG
(MLS000686221 | N-[(2-methoxyphenyl)methyl]-2-[(6-p...)
Show SMILES COc1ccccc1CNC(=O)CSc1nnc2ccc(nn12)-c1cccnc1
Show InChI InChI=1S/C20H18N6O2S/c1-28-17-7-3-2-5-15(17)12-22-19(27)13-29-20-24-23-18-9-8-16(25-26(18)20)14-6-4-10-21-11-14/h2-11H,12-13H2,1H3,(H,22,27)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM64787
PNG
(2-(1-Acetyl-2-oxo-propyl)-2-hydroxy-indan-1,3-dion...)
Show SMILES CC(=O)C(C(C)=O)C1(O)C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C14H12O5/c1-7(15)11(8(2)16)14(19)12(17)9-5-3-4-6-10(9)13(14)18/h3-6,11,19H,1-2H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM42209
PNG
(MLS000532824 | N'-(1,3-dioxo-1,3-dihydro-2H-in...)
Show SMILES O=C(NN=c1c(=O)c2ccccc2c1=O)c1ccccc1
Show InChI InChI=1S/C16H10N2O3/c19-14-11-8-4-5-9-12(11)15(20)13(14)17-18-16(21)10-6-2-1-3-7-10/h1-9H,(H,18,21)