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Compile Data Set for Download or QSAR

Found 85 hits Enz. Inhib. hit(s) with Target = 'ABL1' AND taxid = 9606   
Target
(Institution)
LigandTarget
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
ABL1


(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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13n/an/an/an/an/an/an/an/a



Universit&aagrov; degli Studi di Siena

Curated by PDSP Ki Database




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Ligand-Target Pair
ABL1


(HUMAN)
BDBM50230100
PNG
(4-fluoro-N-(5-(4-fluorobenzylthio)-1,3,4-thiadiazo...)
Show SMILES Fc1ccc(CSc2nnc(NC(=O)c3ccc(F)cc3)s2)cc1
Show InChI InChI=1S/C16H11F2N3OS2/c17-12-5-1-10(2-6-12)9-23-16-21-20-15(24-16)19-14(22)11-3-7-13(18)8-4-11/h1-8H,9H2,(H,19,20,22)
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44n/an/an/an/an/an/an/an/a



Universit&aagrov; degli Studi di Siena

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Ligand-Target Pair
ABL1


(HUMAN)
BDBM86859
PNG
(CAS_1327207 | N-(5-(4-bromobenzylthio)-1,3,4-thiad...)
Show SMILES Clc1ccc(cc1)C(=O)Nc1nnc(SCc2ccc(Br)cc2)s1
Show InChI InChI=1S/C16H11BrClN3OS2/c17-12-5-1-10(2-6-12)9-23-16-21-20-15(24-16)19-14(22)11-3-7-13(18)8-4-11/h1-8H,9H2,(H,19,20,22)
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47n/an/an/an/an/an/an/an/a



Universit&aagrov; degli Studi di Siena

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Ligand-Target Pair
ABL1


(HUMAN)
BDBM86875
PNG
(CAS_685639 | N-(5-(benzylthio)-1,3,4-thiadiazol-2-...)
Show SMILES Fc1ccc(cc1)C(=O)Nc1nnc(SCc2ccccc2)s1
Show InChI InChI=1S/C16H12FN3OS2/c17-13-8-6-12(7-9-13)14(21)18-15-19-20-16(23-15)22-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,18,19,21)
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70n/an/an/an/an/an/an/an/a



Universit&aagrov; degli Studi di Siena

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More data for this
Ligand-Target Pair
ABL1


(HUMAN)
BDBM86874
PNG
(CAS_44454498 | N-(5-(3-chlorobenzylthio)-1,3,4-thi...)
Show SMILES Clc1ccc(cc1)C(=O)Nc1nnc(SCc2cccc(Cl)c2)s1
Show InChI InChI=1S/C16H11Cl2N3OS2/c17-12-6-4-11(5-7-12)14(22)19-15-20-21-16(24-15)23-9-10-2-1-3-13(18)8-10/h1-8H,9H2,(H,19,20,22)
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73n/an/an/an/an/an/an/an/a



Universit&aagrov; degli Studi di Siena

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More data for this
Ligand-Target Pair
ABL1


(HUMAN)
BDBM86857
PNG
(CAS_44454939 | N-(5-(4-nitrobenzylthio)-1,3,4-thia...)
Show SMILES [O-][N+](=O)c1ccc(CSc2nnc(NC(=O)c3ccccc3Cl)s2)cc1
Show InChI InChI=1S/C16H11ClN4O3S2/c17-13-4-2-1-3-12(13)14(22)18-15-19-20-16(26-15)25-9-10-5-7-11(8-6-10)21(23)24/h1-8H,9H2,(H,18,19,22)
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83n/an/an/an/an/an/an/an/a



Universit&aagrov; degli Studi di Siena

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More data for this
Ligand-Target Pair
ABL1


(HUMAN)
BDBM86868
PNG
(CAS_3643794 | N-(5-(4-bromobenzylthio)-1,3,4-thiad...)
Show SMILES Fc1ccc(cc1)C(=O)Nc1nnc(SCc2ccc(Br)cc2)s1
Show InChI InChI=1S/C16H11BrFN3OS2/c17-12-5-1-10(2-6-12)9-23-16-21-20-15(24-16)19-14(22)11-3-7-13(18)8-4-11/h1-8H,9H2,(H,19,20,22)
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89n/an/an/an/an/an/an/an/a



Universit&aagrov; degli Studi di Siena

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More data for this
Ligand-Target Pair
ABL1


(HUMAN)
BDBM86856
PNG
(CAS_44454904 | N-(5-(4-nitrobenzylthio)-1,3,4-thia...)
Show SMILES [O-][N+](=O)c1ccc(CSc2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1
Show InChI InChI=1S/C16H11ClN4O3S2/c17-12-5-3-11(4-6-12)14(22)18-15-19-20-16(26-15)25-9-10-1-7-13(8-2-10)21(23)24/h1-8H,9H2,(H,18,19,22)
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92n/an/an/an/an/an/an/an/a



Universit&aagrov; degli Studi di Siena

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More data for this
Ligand-Target Pair
ABL1


(HUMAN)
BDBM86860
PNG
(CAS_3320545 | N-(5-(4-fluorobenzylthio)-1,3,4-thia...)
Show SMILES Fc1ccc(CSc2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1
Show InChI InChI=1S/C16H11ClFN3OS2/c17-12-5-3-11(4-6-12)14(22)19-15-20-21-16(24-15)23-9-10-1-7-13(18)8-2-10/h1-8H,9H2,(H,19,20,22)
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104n/an/an/an/an/an/an/an/a



Universit&aagrov; degli Studi di Siena

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Ligand-Target Pair
ABL1


(HUMAN)
BDBM86867
PNG
(CAS_4573026 | N-(5-(3-fluorobenzylthio)-1,3,4-thia...)
Show SMILES Fc1ccc(cc1)C(=O)Nc1nnc(SCc2cccc(F)c2)s1
Show InChI InChI=1S/C16H11F2N3OS2/c17-12-6-4-11(5-7-12)14(22)19-15-20-21-16(24-15)23-9-10-2-1-3-13(18)8-10/h1-8H,9H2,(H,19,20,22)
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167n/an/an/an/an/an/an/an/a



Universit&aagrov; degli Studi di Siena

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Ligand-Target Pair
ABL1


(HUMAN)
BDBM86864
PNG
(CAS_44454803 | N-(5-(4-methoxybenzylthio)-1,3,4-th...)
Show SMILES COc1ccc(CSc2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1
Show InChI InChI=1S/C17H14ClN3O2S2/c1-23-14-8-2-11(3-9-14)10-24-17-21-20-16(25-17)19-15(22)12-4-6-13(18)7-5-12/h2-9H,10H2,1H3,(H,19,20,22)
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189n/an/an/an/an/an/an/an/a



Universit&aagrov; degli Studi di Siena

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Ligand-Target Pair
ABL1


(HUMAN)
BDBM86872
PNG
(CAS_42805643 | N-(5-(4-methoxybenzylthio)-1,3,4-th...)
Show SMILES COc1ccc(CSc2nnc(NC(=O)c3ccc(F)cc3)s2)cc1
Show InChI InChI=1S/C17H14FN3O2S2/c1-23-14-8-2-11(3-9-14)10-24-17-21-20-16(25-17)19-15(22)12-4-6-13(18)7-5-12/h2-9H,10H2,1H3,(H,19,20,22)
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195n/an/an/an/an/an/an/an/a



Universit&aagrov; degli Studi di Siena

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More data for this
Ligand-Target Pair
ABL1


(HUMAN)
BDBM86870
PNG
(CAS_44454776 | N-(5-(4-nitrobenzylthio)-1,3,4-thia...)
Show SMILES [O-][N+](=O)c1ccc(CSc2nnc(NC(=O)c3ccc(F)cc3)s2)cc1
Show InChI InChI=1S/C16H11FN4O3S2/c17-12-5-3-11(4-6-12)14(22)18-15-19-20-16(26-15)25-9-10-1-7-13(8-2-10)21(23)24/h1-8H,9H2,(H,18,19,22)
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210n/an/an/an/an/an/an/an/a



Universit&aagrov; degli Studi di Siena

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Ligand-Target Pair
ABL1


(HUMAN)
BDBM86863
PNG
(CAS_4390766 | N-(5-(3-fluorobenzylthio)-1,3,4-thia...)
Show SMILES Fc1cccc(CSc2nnc(NC(=O)c3ccc(Cl)cc3)s2)c1
Show InChI InChI=1S/C16H11ClFN3OS2/c17-12-6-4-11(5-7-12)14(22)19-15-20-21-16(24-15)23-9-10-2-1-3-13(18)8-10/h1-8H,9H2,(H,19,20,22)
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217n/an/an/an/an/an/an/an/a



Universit&aagrov; degli Studi di Siena

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Ligand-Target Pair
ABL1


(HUMAN)
BDBM86873
PNG
(CAS_3448811 | N-(5-(4-bromobenzylthio)-1,3,4-thiad...)
Show SMILES Clc1ccccc1C(=O)Nc1nnc(SCc2ccc(Br)cc2)s1
Show InChI InChI=1S/C16H11BrClN3OS2/c17-11-7-5-10(6-8-11)9-23-16-21-20-15(24-16)19-14(22)12-3-1-2-4-13(12)18/h1-8H,9H2,(H,19,20,22)
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225n/an/an/an/an/an/an/an/a



Universit&aagrov; degli Studi di Siena

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Ligand-Target Pair
ABL1


(HUMAN)
BDBM86858
PNG
(CAS_2192320 | N-(5-(3-fluorobenzylthio)-1,3,4-thia...)
Show SMILES Fc1cccc(CSc2nnc(NC(=O)c3ccccc3Cl)s2)c1
Show InChI InChI=1S/C16H11ClFN3OS2/c17-13-7-2-1-6-12(13)14(22)19-15-20-21-16(24-15)23-9-10-4-3-5-11(18)8-10/h1-8H,9H2,(H,19,20,22)
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272n/an/an/an/an/an/an/an/a



Universit&aagrov; degli Studi di Siena

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Ligand-Target Pair
ABL1


(HUMAN)
BDBM86862
PNG
(CAS_40833444 | N-(5-(3-chlorobenzylthio)-1,3,4-thi...)
Show SMILES Fc1ccc(cc1)C(=O)Nc1nnc(SCc2cccc(Cl)c2)s1
Show InChI InChI=1S/C16H11ClFN3OS2/c17-12-3-1-2-10(8-12)9-23-16-21-20-15(24-16)19-14(22)11-4-6-13(18)7-5-11/h1-8H,9H2,(H,19,20,22)
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369n/an/an/an/an/an/an/an/a



Universit&aagrov; degli Studi di Siena

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More data for this
Ligand-Target Pair
ABL1


(HUMAN)
BDBM86871
PNG
(CAS_7946867 | N-(5-(benzylthio)-1,3,4-thiadiazol-2...)
Show SMILES Clc1ccc(cc1)C(=O)Nc1nnc(SCc2ccccc2)s1
Show InChI InChI=1S/C16H12ClN3OS2/c17-13-8-6-12(7-9-13)14(21)18-15-19-20-16(23-15)22-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,18,19,21)
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400n/an/an/an/an/an/an/an/a



Universit&aagrov; degli Studi di Siena

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Ligand-Target Pair
ABL1


(HUMAN)
BDBM50187566
PNG
(4-iodo-N-(5-phenethyl-1,3,4-thiadiazol-2-yl)benzam...)
Show SMILES Ic1ccc(cc1)C(=O)Nc1nnc(CCc2ccccc2)s1
Show InChI InChI=1S/C17H14IN3OS/c18-14-9-7-13(8-10-14)16(22)19-17-21-20-15(23-17)11-6-12-4-2-1-3-5-12/h1-5,7-10H,6,11H2,(H,19,21,22)
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400n/an/an/an/an/an/an/an/a



Universit&aagrov; degli Studi di Siena

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Ligand-Target Pair
ABL1


(HUMAN)
BDBM86861
PNG
(CAS_2363161 | N-(5-(4-fluorobenzylthio)-1,3,4-thia...)
Show SMILES Fc1ccc(CSc2nnc(NC(=O)c3ccccc3Cl)s2)cc1
Show InChI InChI=1S/C16H11ClFN3OS2/c17-13-4-2-1-3-12(13)14(22)19-15-20-21-16(24-15)23-9-10-5-7-11(18)8-6-10/h1-8H,9H2,(H,19,20,22)
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406n/an/an/an/an/an/an/an/a



Universit&aagrov; degli Studi di Siena

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Ligand-Target Pair
ABL1


(HUMAN)
BDBM86866
PNG
(CAS_44454722 | N-(5-(3-chlorobenzylthio)-1,3,4-thi...)
Show SMILES Clc1cccc(CSc2nnc(NC(=O)c3ccccc3Cl)s2)c1
Show InChI InChI=1S/C16H11Cl2N3OS2/c17-11-5-3-4-10(8-11)9-23-16-21-20-15(24-16)19-14(22)12-6-1-2-7-13(12)18/h1-8H,9H2,(H,19,20,22)
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760n/an/an/an/an/an/an/an/a



Universit&aagrov; degli Studi di Siena

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Ligand-Target Pair
ABL1


(HUMAN)
BDBM86869
PNG
(CAS_5157299 | N-(5-(benzylthio)-1,3,4-thiadiazol-2...)
Show SMILES Clc1ccccc1C(=O)Nc1nnc(SCc2ccccc2)s1
Show InChI InChI=1S/C16H12ClN3OS2/c17-13-9-5-4-8-12(13)14(21)18-15-19-20-16(23-15)22-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,18,19,21)
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920n/an/an/an/an/an/an/an/a



Universit&aagrov; degli Studi di Siena

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Ligand-Target Pair
ABL1


(HUMAN)
BDBM86865
PNG
(CAS_44454721 | N-(5-(4-methoxybenzylthio)-1,3,4-th...)
Show SMILES COc1ccc(CSc2nnc(NC(=O)c3ccccc3Cl)s2)cc1
Show InChI InChI=1S/C17H14ClN3O2S2/c1-23-12-8-6-11(7-9-12)10-24-17-21-20-16(25-17)19-15(22)13-4-2-3-5-14(13)18/h2-9H,10H2,1H3,(H,19,20,22)
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1.26E+3n/an/an/an/an/an/an/an/a



Universit&aagrov; degli Studi di Siena

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Ligand-Target Pair
ABL1(Q252H)


(Homo sapiens)
BDBM68208
PNG
(Type II inhibitor, 2)
Show SMILES Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1Nc1nccc(n1)-c1cccnc1
Show InChI InChI=1S/C24H18F3N5O/c1-15-7-8-19(30-22(33)16-4-2-6-18(12-16)24(25,26)27)13-21(15)32-23-29-11-9-20(31-23)17-5-3-10-28-14-17/h2-14H,1H3,(H,30,33)(H,29,31,32)
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n/an/a 5n/an/an/an/a7.5n/a



The Scripps Research Institute



Assay Description
An in vitro kinase assay using dephophorylated conformationally inactive Abl kinase was obtained by treating pure recombinant Abl with Yersinia ester...


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Ligand-Target Pair
ABL1(Q252H)


(Homo sapiens)
BDBM68217
PNG
(Type I progenitor, 11)
Show SMILES CC(O)c1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1
Show InChI InChI=1S/C22H18Cl2N4O2/c1-12(29)13-5-3-6-15(9-13)26-22-25-11-14-10-16(21(30)28(2)20(14)27-22)19-17(23)7-4-8-18(19)24/h3-12,29H,1-2H3,(H,25,26,27)
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n/an/a 5.70n/an/an/an/a7.5n/a



The Scripps Research Institute



Assay Description
An in vitro kinase assay using phosphorylated recombinant human Abl kinase domains to phosphorylate a peptide substrate.


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More data for this
Ligand-Target Pair
ABL1(Q252H)


(Homo sapiens)
BDBM68217
PNG
(Type I progenitor, 11)
Show SMILES CC(O)c1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1
Show InChI InChI=1S/C22H18Cl2N4O2/c1-12(29)13-5-3-6-15(9-13)26-22-25-11-14-10-16(21(30)28(2)20(14)27-22)19-17(23)7-4-8-18(19)24/h3-12,29H,1-2H3,(H,25,26,27)
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n/an/a 5.80n/an/an/an/a7.5n/a



The Scripps Research Institute



Assay Description
An in vitro kinase assay using dephophorylated conformationally inactive Abl kinase was obtained by treating pure recombinant Abl with Yersinia ester...


Citation and Details
More data for this
Ligand-Target Pair
ABL1(Q252H)


(Homo sapiens)
BDBM50242740
PNG
(CHEMBL459850 | N-(3-(7-Amino-1-methyl-2-oxo-1,2-di...)
Show SMILES CN1C(=O)N(Cc2cnc(N)nc12)c1cc(NC(=O)c2cccc(c2)C(F)(F)F)ccc1C
Show InChI InChI=1S/C22H19F3N6O2/c1-12-6-7-16(28-19(32)13-4-3-5-15(8-13)22(23,24)25)9-17(12)31-11-14-10-27-20(26)29-18(14)30(2)21(31)33/h3-10H,11H2,1-2H3,(H,28,32)(H2,26,27,29)
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n/an/a 8n/an/an/an/a7.5n/a



The Scripps Research Institute



Assay Description
An in vitro kinase assay using dephophorylated conformationally inactive Abl kinase was obtained by treating pure recombinant Abl with Yersinia ester...


Citation and Details
More data for this
Ligand-Target Pair
ABL1(Q252H)


(Homo sapiens)
BDBM68219
PNG
(Type II inhibitor, 13)
Show SMILES CC(O)c1cccc(Nc2ncc3cc(-c4cc(ccc4Cl)N(C)C(=O)c4cccc(c4)C(F)(F)F)c(=O)n(C)c3n2)c1
Show InChI InChI=1S/C31H25ClF3N5O3/c1-17(41)18-6-5-9-22(13-18)37-30-36-16-20-14-25(29(43)40(3)27(20)38-30)24-15-23(10-11-26(24)32)39(2)28(42)19-7-4-8-21(12-19)31(33,34)35/h4-17,41H,1-3H3,(H,36,37,38)
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n/an/a 9.10n/an/an/an/a7.5n/a



The Scripps Research Institute



Assay Description
An in vitro kinase assay using dephophorylated conformationally inactive Abl kinase was obtained by treating pure recombinant Abl with Yersinia ester...


Citation and Details
More data for this
Ligand-Target Pair
ABL1(Q252H)


(Homo sapiens)
BDBM50242740
PNG
(CHEMBL459850 | N-(3-(7-Amino-1-methyl-2-oxo-1,2-di...)
Show SMILES CN1C(=O)N(Cc2cnc(N)nc12)c1cc(NC(=O)c2cccc(c2)C(F)(F)F)ccc1C
Show InChI InChI=1S/C22H19F3N6O2/c1-12-6-7-16(28-19(32)13-4-3-5-15(8-13)22(23,24)25)9-17(12)31-11-14-10-27-20(26)29-18(14)30(2)21(31)33/h3-10H,11H2,1-2H3,(H,28,32)(H2,26,27,29)
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n/an/a 11n/an/an/an/a7.5n/a



The Scripps Research Institute



Assay Description
An in vitro kinase assay using phosphorylated recombinant human Abl kinase domains to phosphorylate a peptide substrate.


Citation and Details
More data for this
Ligand-Target Pair
ABL1(Q252H)


(Homo sapiens)
BDBM68218
PNG
(Type II inhibitor, 12)
Show SMILES CC(O)c1cccc(Nc2ncc3cc(-c4cc(NC(=O)c5cccc(c5)C(F)(F)F)ccc4Cl)c(=O)n(C)c3n2)c1
Show InChI InChI=1S/C30H23ClF3N5O3/c1-16(40)17-5-4-8-21(12-17)37-29-35-15-19-13-24(28(42)39(2)26(19)38-29)23-14-22(9-10-25(23)31)36-27(41)18-6-3-7-20(11-18)30(32,33)34/h3-16,40H,1-2H3,(H,36,41)(H,35,37,38)
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n/an/a 19.6n/an/an/an/a7.5n/a



The Scripps Research Institute



Assay Description
An in vitro kinase assay using phosphorylated recombinant human Abl kinase domains to phosphorylate a peptide substrate.


Citation and Details
More data for this
Ligand-Target Pair
ABL1


(HUMAN)
BDBM108055
PNG
(4-((4-((2,3-dimethyl-2H-indazole-6-yl)(methyl) ami...)
Show SMILES CN(c1ccc2c(C)n(C)nc2c1)c1ccnc(Nc2ccc(cc2)S(=O)(=O)Nc2nc(C)cc(C)n2)n1
Show InChI InChI=1S/C26H27N9O2S/c1-16-14-17(2)29-26(28-16)33-38(36,37)21-9-6-19(7-10-21)30-25-27-13-12-24(31-25)34(4)20-8-11-22-18(3)35(5)32-23(22)15-20/h6-15H,1-5H3,(H,27,30,31)(H,28,29,33)
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n/an/a 22n/an/an/an/an/an/a



Shandong Institute of Pharmaceutical Industry, Ji'nan, Shandong, 250101, China.



Assay Description
To the assay kit, 2.5 µL of different concentrate of the test compounds, Pazopanib or water (control) were added and incubated for 1 h at room t...


Citation and Details
More data for this
Ligand-Target Pair
ABL1(Q252H)


(Homo sapiens)
BDBM6568
PNG
(6-(2,6-dichlorophenyl)-8-methyl-2-{[3-(methylsulfa...)
Show SMILES CSc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1
Show InChI InChI=1S/C21H16Cl2N4OS/c1-27-19-12(9-15(20(27)28)18-16(22)7-4-8-17(18)23)11-24-21(26-19)25-13-5-3-6-14(10-13)29-2/h3-11H,1-2H3,(H,24,25,26)
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n/an/a 23n/an/an/an/a7.5n/a



The Scripps Research Institute



Assay Description
An in vitro kinase assay using dephophorylated conformationally inactive Abl kinase was obtained by treating pure recombinant Abl with Yersinia ester...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ABL1(Q252H)


(Homo sapiens)
BDBM6568
PNG
(6-(2,6-dichlorophenyl)-8-methyl-2-{[3-(methylsulfa...)
Show SMILES CSc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1
Show InChI InChI=1S/C21H16Cl2N4OS/c1-27-19-12(9-15(20(27)28)18-16(22)7-4-8-17(18)23)11-24-21(26-19)25-13-5-3-6-14(10-13)29-2/h3-11H,1-2H3,(H,24,25,26)
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n/an/a 24n/an/an/an/a7.5n/a



The Scripps Research Institute



Assay Description
An in vitro kinase assay using phosphorylated recombinant human Abl kinase domains to phosphorylate a peptide substrate.


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ABL1(Q252H)


(Homo sapiens)
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 27n/an/an/an/a7.5n/a



The Scripps Research Institute



Assay Description
An in vitro kinase assay using dephophorylated conformationally inactive Abl kinase was obtained by treating pure recombinant Abl with Yersinia ester...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ABL1(Q252H)


(Homo sapiens)
BDBM68218
PNG
(Type II inhibitor, 12)
Show SMILES CC(O)c1cccc(Nc2ncc3cc(-c4cc(NC(=O)c5cccc(c5)C(F)(F)F)ccc4Cl)c(=O)n(C)c3n2)c1
Show InChI InChI=1S/C30H23ClF3N5O3/c1-16(40)17-5-4-8-21(12-17)37-29-35-15-19-13-24(28(42)39(2)26(19)38-29)23-14-22(9-10-25(23)31)36-27(41)18-6-3-7-20(11-18)30(32,33)34/h3-16,40H,1-2H3,(H,36,41)(H,35,37,38)
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n/an/a 27.2n/an/an/an/a7.5n/a



The Scripps Research Institute



Assay Description
An in vitro kinase assay using dephophorylated conformationally inactive Abl kinase was obtained by treating pure recombinant Abl with Yersinia ester...


Citation and Details
More data for this
Ligand-Target Pair
ABL1


(HUMAN)
BDBM108053
PNG
(4-((4-((2,3-dimethyl-2H-indazole-6-yl)(methyl) ami...)
Show SMILES CN(c1ccc2c(C)n(C)nc2c1)c1ccnc(Nc2ccc(cc2)S(=O)(=O)Nc2nccc(C)n2)n1
Show InChI InChI=1S/C25H25N9O2S/c1-16-11-13-27-25(28-16)32-37(35,36)20-8-5-18(6-9-20)29-24-26-14-12-23(30-24)33(3)19-7-10-21-17(2)34(4)31-22(21)15-19/h5-15H,1-4H3,(H,26,29,30)(H,27,28,32)
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n/an/a 62n/an/an/an/an/an/a



Shandong Institute of Pharmaceutical Industry, Ji'nan, Shandong, 250101, China.



Assay Description
To the assay kit, 2.5 µL of different concentrate of the test compounds, Pazopanib or water (control) were added and incubated for 1 h at room t...


Citation and Details
More data for this
Ligand-Target Pair
ABL1


(HUMAN)
BDBM108051
PNG
(4-((4-((2,3-dimethyl-2H-indazole-6-yl)(methyl) ami...)
Show SMILES CN(c1ccc2c(C)n(C)nc2c1)c1ccnc(Nc2ccc(cc2)S(=O)(=O)Nc2ncccn2)n1
Show InChI InChI=1S/C24H23N9O2S/c1-16-20-10-7-18(15-21(20)30-33(16)3)32(2)22-11-14-27-24(29-22)28-17-5-8-19(9-6-17)36(34,35)31-23-25-12-4-13-26-23/h4-15H,1-3H3,(H,25,26,31)(H,27,28,29)
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n/an/a 120n/an/an/an/an/an/a



Shandong Institute of Pharmaceutical Industry, Ji'nan, Shandong, 250101, China.



Assay Description
To the assay kit, 2.5 µL of different concentrate of the test compounds, Pazopanib or water (control) were added and incubated for 1 h at room t...


Citation and Details
More data for this
Ligand-Target Pair
ABL1(Q252H)


(Homo sapiens)
BDBM68219
PNG
(Type II inhibitor, 13)
Show SMILES CC(O)c1cccc(Nc2ncc3cc(-c4cc(ccc4Cl)N(C)C(=O)c4cccc(c4)C(F)(F)F)c(=O)n(C)c3n2)c1
Show InChI InChI=1S/C31H25ClF3N5O3/c1-17(41)18-6-5-9-22(13-18)37-30-36-16-20-14-25(29(43)40(3)27(20)38-30)24-15-23(10-11-26(24)32)39(2)28(42)19-7-4-8-21(12-19)31(33,34)35/h4-17,41H,1-3H3,(H,36,37,38)
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n/an/a 150n/an/an/an/a7.5n/a



The Scripps Research Institute



Assay Description
An in vitro kinase assay using phosphorylated recombinant human Abl kinase domains to phosphorylate a peptide substrate.


Citation and Details
More data for this
Ligand-Target Pair
ABL1(Q252H)


(Homo sapiens)
BDBM68208
PNG
(Type II inhibitor, 2)
Show SMILES Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1Nc1nccc(n1)-c1cccnc1
Show InChI InChI=1S/C24H18F3N5O/c1-15-7-8-19(30-22(33)16-4-2-6-18(12-16)24(25,26)27)13-21(15)32-23-29-11-9-20(31-23)17-5-3-10-28-14-17/h2-14H,1H3,(H,30,33)(H,29,31,32)
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n/an/a 152n/an/an/an/a7.5n/a



The Scripps Research Institute



Assay Description
An in vitro kinase assay using phosphorylated recombinant human Abl kinase domains to phosphorylate a peptide substrate.


Citation and Details
More data for this
Ligand-Target Pair
ABL1(Q252H)


(Homo sapiens)
BDBM68214
PNG
(Type II inhibitor, 8)
Show SMILES Cc1cc(NC(=O)c2cccc(c2)C(F)(F)F)ccc1NC(=O)c1cc2cnc3[nH]ccc3c2s1
Show InChI InChI=1S/C25H17F3N4O2S/c1-13-9-17(31-23(33)14-3-2-4-16(10-14)25(26,27)28)5-6-19(13)32-24(34)20-11-15-12-30-22-18(7-8-29-22)21(15)35-20/h2-12H,1H3,(H,29,30)(H,31,33)(H,32,34)
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n/an/a 154n/an/an/an/a7.5n/a



The Scripps Research Institute



Assay Description
An in vitro kinase assay using dephophorylated conformationally inactive Abl kinase was obtained by treating pure recombinant Abl with Yersinia ester...


Citation and Details
More data for this
Ligand-Target Pair
ABL1


(HUMAN)
BDBM108052
PNG
(4-((4-((2,3-dimethyl-2H-indazole-6-yl)amino) pyrim...)
Show SMILES Cc1n(C)nc2cc(Nc3ccnc(Nc4ccc(cc4)S(=O)(=O)Nc4nccc(C)n4)n3)ccc12
Show InChI InChI=1S/C24H23N9O2S/c1-15-10-12-26-24(27-15)32-36(34,35)19-7-4-17(5-8-19)29-23-25-13-11-22(30-23)28-18-6-9-20-16(2)33(3)31-21(20)14-18/h4-14H,1-3H3,(H,26,27,32)(H2,25,28,29,30)
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n/an/a 280n/an/an/an/an/an/a



Shandong Institute of Pharmaceutical Industry, Ji'nan, Shandong, 250101, China.



Assay Description
To the assay kit, 2.5 µL of different concentrate of the test compounds, Pazopanib or water (control) were added and incubated for 1 h at room t...


Citation and Details
More data for this
Ligand-Target Pair
ABL1


(HUMAN)
BDBM108057
PNG
(4-((4-((2,3-dimethyl-2H-indazole-6-yl)(methyl) ami...)
Show SMILES CN(c1ccc2c(C)n(C)nc2c1)c1ccnc(Nc2ccc(cc2)S(=O)(=O)Nc2cc(C)on2)n1
Show InChI InChI=1S/C24H24N8O3S/c1-15-13-22(29-35-15)30-36(33,34)19-8-5-17(6-9-19)26-24-25-12-11-23(27-24)31(3)18-7-10-20-16(2)32(4)28-21(20)14-18/h5-14H,1-4H3,(H,29,30)(H,25,26,27)
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n/an/a 320n/an/an/an/an/an/a



Shandong Institute of Pharmaceutical Industry, Ji'nan, Shandong, 250101, China.



Assay Description
To the assay kit, 2.5 µL of different concentrate of the test compounds, Pazopanib or water (control) were added and incubated for 1 h at room t...


Citation and Details
More data for this
Ligand-Target Pair
ABL1


(HUMAN)
BDBM108059
PNG
(N-carbamimidoyl-4-((4-((2,3-dimethyl-2H-indazole- ...)
Show SMILES CN(c1ccc2c(C)n(C)nc2c1)c1ccnc(Nc2ccc(cc2)S(=O)(=O)NC(N)=N)n1
Show InChI InChI=1S/C21H23N9O2S/c1-13-17-9-6-15(12-18(17)27-30(13)3)29(2)19-10-11-24-21(26-19)25-14-4-7-16(8-5-14)33(31,32)28-20(22)23/h4-12H,1-3H3,(H4,22,23,28)(H,24,25,26)
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n/an/a 360n/an/an/an/an/an/a



Shandong Institute of Pharmaceutical Industry, Ji'nan, Shandong, 250101, China.



Assay Description
To the assay kit, 2.5 µL of different concentrate of the test compounds, Pazopanib or water (control) were added and incubated for 1 h at room t...


Citation and Details
More data for this
Ligand-Target Pair
ABL1


(HUMAN)
BDBM108054
PNG
(4-((4-((2,3-dimethyl-2H-indazole-6-yl)amino) pyrim...)
Show SMILES Cc1n(C)nc2cc(Nc3ccnc(Nc4ccc(cc4)S(=O)(=O)Nc4nc(C)cc(C)n4)n3)ccc12
Show InChI InChI=1S/C25H25N9O2S/c1-15-13-16(2)28-25(27-15)33-37(35,36)20-8-5-18(6-9-20)30-24-26-12-11-23(31-24)29-19-7-10-21-17(3)34(4)32-22(21)14-19/h5-14H,1-4H3,(H,27,28,33)(H2,26,29,30,31)
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n/an/a 360n/an/an/an/an/an/a



Shandong Institute of Pharmaceutical Industry, Ji'nan, Shandong, 250101, China.



Assay Description
To the assay kit, 2.5 µL of different concentrate of the test compounds, Pazopanib or water (control) were added and incubated for 1 h at room t...


Citation and Details
More data for this
Ligand-Target Pair
ABL1(Q252H)


(Homo sapiens)
BDBM68211
PNG
(Type II inhibitor, 5)
Show SMILES FC(F)(F)c1cccc(NC(=O)Nc2ccc(Oc3ncnc4[nH]ccc34)cc2)c1
Show InChI InChI=1S/C20H14F3N5O2/c21-20(22,23)12-2-1-3-14(10-12)28-19(29)27-13-4-6-15(7-5-13)30-18-16-8-9-24-17(16)25-11-26-18/h1-11H,(H,24,25,26)(H2,27,28,29)
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n/an/a 374n/an/an/an/a7.5n/a



The Scripps Research Institute



Assay Description
An in vitro kinase assay using dephophorylated conformationally inactive Abl kinase was obtained by treating pure recombinant Abl with Yersinia ester...


Citation and Details
More data for this
Ligand-Target Pair
ABL1


(HUMAN)
BDBM108050
PNG
(4-((4-((2,3-dimethyl-2H-indazole-6-yl)amino) pyrim...)
Show SMILES Cc1n(C)nc2cc(Nc3ccnc(Nc4ccc(cc4)S(=O)(=O)Nc4ncccn4)n3)ccc12
Show InChI InChI=1S/C23H21N9O2S/c1-15-19-9-6-17(14-20(19)30-32(15)2)27-21-10-13-26-23(29-21)28-16-4-7-18(8-5-16)35(33,34)31-22-24-11-3-12-25-22/h3-14H,1-2H3,(H,24,25,31)(H2,26,27,28,29)
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n/an/a 460n/an/an/an/an/an/a



Shandong Institute of Pharmaceutical Industry, Ji'nan, Shandong, 250101, China.



Assay Description
To the assay kit, 2.5 µL of different concentrate of the test compounds, Pazopanib or water (control) were added and incubated for 1 h at room t...


Citation and Details
More data for this
Ligand-Target Pair
ABL1


(HUMAN)
BDBM26474
PNG
(5-({4-[(2,3-dimethyl-2H-indazol-6-yl)(methyl)amino...)
Show SMILES CN(c1ccc2c(C)n(C)nc2c1)c1ccnc(Nc2ccc(C)c(c2)S(N)(=O)=O)n1
Show InChI InChI=1S/C21H23N7O2S/c1-13-5-6-15(11-19(13)31(22,29)30)24-21-23-10-9-20(25-21)27(3)16-7-8-17-14(2)28(4)26-18(17)12-16/h5-12H,1-4H3,(H2,22,29,30)(H,23,24,25)
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n/an/a 620n/an/an/an/an/an/a



Shandong Institute of Pharmaceutical Industry, Ji'nan, Shandong, 250101, China.



Assay Description
To the assay kit, 2.5 µL of different concentrate of the test compounds, Pazopanib or water (control) were added and incubated for 1 h at room t...


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Ligand-Target Pair
ABL1


(HUMAN)
BDBM108058
PNG
(N-carbamimidoyl-4-((4-((2,3-dimethyl-2H-indazole- ...)
Show SMILES Cc1n(C)nc2cc(Nc3ccnc(Nc4ccc(cc4)S(=O)(=O)NC(N)=N)n3)ccc12
Show InChI InChI=1S/C20H21N9O2S/c1-12-16-8-5-14(11-17(16)27-29(12)2)24-18-9-10-23-20(26-18)25-13-3-6-15(7-4-13)32(30,31)28-19(21)22/h3-11H,1-2H3,(H4,21,22,28)(H2,23,24,25,26)
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n/an/a 930n/an/an/an/an/an/a



Shandong Institute of Pharmaceutical Industry, Ji'nan, Shandong, 250101, China.



Assay Description
To the assay kit, 2.5 µL of different concentrate of the test compounds, Pazopanib or water (control) were added and incubated for 1 h at room t...


Citation and Details
More data for this
Ligand-Target Pair
ABL1


(HUMAN)
BDBM108049
PNG
(4-((4-((2,3-dimethyl-2H-indazole-6-yl)(methyl) ami...)
Show SMILES Cc1n(C)nc2cc(Nc3ccnc(Nc4ccc(cc4)S(N)(=O)=O)n3)ccc12
Show InChI InChI=1S/C19H19N7O2S/c1-12-16-8-5-14(11-17(16)25-26(12)2)22-18-9-10-21-19(24-18)23-13-3-6-15(7-4-13)29(20,27)28/h3-11H,1-2H3,(H2,20,27,28)(H2,21,22,23,24)
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n/an/a 1.35E+3n/an/an/an/an/an/a



Shandong Institute of Pharmaceutical Industry, Ji'nan, Shandong, 250101, China.



Assay Description
To the assay kit, 2.5 µL of different concentrate of the test compounds, Pazopanib or water (control) were added and incubated for 1 h at room t...


Citation and Details
More data for this
Ligand-Target Pair
ABL1(Q252H)


(Homo sapiens)
BDBM68209
PNG
(Type II inhibitor, 3)
Show SMILES CN(C(=O)c1cccc(c1)C(F)(F)F)c1ccc(C)c(Nc2nccc(n2)-c2cccnc2)c1
Show InChI InChI=1S/C25H20F3N5O/c1-16-8-9-20(33(2)23(34)17-5-3-7-19(13-17)25(26,27)28)14-22(16)32-24-30-12-10-21(31-24)18-6-4-11-29-15-18/h3-15H,1-2H3,(H,30,31,32)
PDB
MMDB

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n/an/a 1.36E+3n/an/an/an/a7.5n/a



The Scripps Research Institute



Assay Description
An in vitro kinase assay using dephophorylated conformationally inactive Abl kinase was obtained by treating pure recombinant Abl with Yersinia ester...


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