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Compile Data Set for Download or QSAR

Found 4 hits from Beijing National Laboratory for Molecular Sciences   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM13530
PNG
(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[...)
Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1
Show InChI InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)
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n/an/a 234n/an/an/an/an/an/a



Beijing National Laboratory for Molecular Sciences

Curated by ChEMBL


Assay Description
Inhibition of Abl using DAIpYAAPFAKKK phosphopeptide as substrate by MALDI-MS analysis


Bioorg Med Chem Lett 21: 6964-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.127
BindingDB Entry DOI: 10.7270/Q289168N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50358832
PNG
(CHEMBL1923082)
Show SMILES CSc1cccc(c1)C(=O)Nc1ccc(C)c(Nc2nccc(n2)-c2cccnc2)c1
Show InChI InChI=1S/C24H21N5OS/c1-16-8-9-19(27-23(30)17-5-3-7-20(13-17)31-2)14-22(16)29-24-26-12-10-21(28-24)18-6-4-11-25-15-18/h3-15H,1-2H3,(H,27,30)(H,26,28,29)
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n/an/a 1.10E+3n/an/an/an/an/an/a



Beijing National Laboratory for Molecular Sciences

Curated by ChEMBL


Assay Description
Inhibition of Abl using DAIpYAAPFAKKK phosphopeptide as substrate by MALDI-MS analysis


Bioorg Med Chem Lett 21: 6964-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.127
BindingDB Entry DOI: 10.7270/Q289168N
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50240407
PNG
(CHEMBL20926 | N-(4-methyl-3-(4-(pyridin-3-yl)pyrim...)
Show SMILES Cc1ccc(NC(=O)c2ccccc2)cc1Nc1nccc(n1)-c1cccnc1
Show InChI InChI=1S/C23H19N5O/c1-16-9-10-19(26-22(29)17-6-3-2-4-7-17)14-21(16)28-23-25-13-11-20(27-23)18-8-5-12-24-15-18/h2-15H,1H3,(H,26,29)(H,25,27,28)
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n/an/a 1.27E+4n/an/an/an/an/an/a



Beijing National Laboratory for Molecular Sciences

Curated by ChEMBL


Assay Description
Inhibition of Abl using DAIpYAAPFAKKK phosphopeptide as substrate by MALDI-MS analysis


Bioorg Med Chem Lett 21: 6964-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.127
BindingDB Entry DOI: 10.7270/Q289168N
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50358831
PNG
(CHEMBL1923084)
Show SMILES Cc1ccc(NC(=O)c2ccc(N)c(N)c2)cc1Nc1nccc(n1)-c1cccnc1
Show InChI InChI=1S/C23H21N7O/c1-14-4-6-17(28-22(31)15-5-7-18(24)19(25)11-15)12-21(14)30-23-27-10-8-20(29-23)16-3-2-9-26-13-16/h2-13H,24-25H2,1H3,(H,28,31)(H,27,29,30)
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n/an/a>2.50E+4n/an/an/an/an/an/a



Beijing National Laboratory for Molecular Sciences

Curated by ChEMBL


Assay Description
Inhibition of Abl using DAIpYAAPFAKKK phosphopeptide as substrate by MALDI-MS analysis


Bioorg Med Chem Lett 21: 6964-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.127
BindingDB Entry DOI: 10.7270/Q289168N
More data for this
Ligand-Target Pair