Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with Target = 'ABL Mutant (Q252H)'   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Tyrosine-protein kinase ABL1 [201-500,Q252H] (Homo sapiens (Human))	BDBM13216 (BMS-354825 | CHEMBL1421 | DASATINIB | N-(2-Chloro-...) Show SMILES Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1 Show InChI InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	1	n/a	n/a	n/a	7.4	25
Ambit, Inc.					Assay Description Competition binding assay was used to measure the interaction between the phage-tagged kinase, immobilized competitive ligand, and unlinked test comp...				Proc Natl Acad Sci U S A 102: 11011-6 (2005) Article DOI: 10.1073/pnas.0504952102 BindingDB Entry DOI: 10.7270/Q29C6VNB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase ABL1 [201-500,Q252H] (Homo sapiens (Human))	BDBM6572 (6-(2,6-dichlorophenyl)-2-[(4-fluoro-3-methylphenyl...) Show SMILES Cc1cc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)ccc1F |(-2.83,-3.52,;-4.17,-2.76,;-4.17,-1.22,;-5.51,-.46,;-5.51,1.08,;-4.18,1.86,;-4.18,3.4,;-2.84,4.17,;-1.51,3.4,;-.18,4.17,;1.16,3.4,;2.49,4.17,;2.49,5.71,;1.16,6.48,;3.83,6.48,;5.16,5.71,;5.16,4.17,;3.83,3.39,;3.83,1.85,;1.16,1.86,;2.49,1.09,;-.18,1.09,;-.18,-.45,;-1.51,1.86,;-2.84,1.09,;-6.84,-1.23,;-6.83,-2.77,;-5.5,-3.54,;-5.49,-5.08,)| Show InChI InChI=1S/C21H15Cl2FN4O/c1-11-8-13(6-7-17(11)24)26-21-25-10-12-9-14(20(29)28(2)19(12)27-21)18-15(22)4-3-5-16(18)23/h3-10H,1-2H3,(H,25,26,27)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a
Ambit, Inc.					Assay Description Competition binding assay was used to measure the interaction between the phage-tagged kinase, immobilized competitive ligand, and unlinked test comp...				Proc Natl Acad Sci U S A 102: 11011-6 (2005) Article DOI: 10.1073/pnas.0504952102 BindingDB Entry DOI: 10.7270/Q29C6VNB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase ABL1 [201-500,Q252H] (Homo sapiens (Human))	BDBM13534 (CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...) Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1 Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a
Ambit, Inc.					Assay Description Competition binding assay was used to measure the interaction between the phage-tagged kinase, immobilized competitive ligand, and unlinked test comp...				Proc Natl Acad Sci U S A 102: 11011-6 (2005) Article DOI: 10.1073/pnas.0504952102 BindingDB Entry DOI: 10.7270/Q29C6VNB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase ABL1 [201-500,Q252H] (Homo sapiens (Human))	BDBM13530 (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)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	20	n/a	n/a	n/a	7.4	25
Ambit, Inc.					Assay Description Competition binding assay was used to measure the interaction between the phage-tagged kinase, immobilized competitive ligand, and unlinked test comp...				Proc Natl Acad Sci U S A 102: 11011-6 (2005) Article DOI: 10.1073/pnas.0504952102 BindingDB Entry DOI: 10.7270/Q29C6VNB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase ABL1 [201-500,Q252H] (Homo sapiens (Human))	BDBM4814 (CHEMBL535 | N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fl...) Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C Show InChI InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a
Ambit, Inc.					Assay Description Competition binding assay was used to measure the interaction between the phage-tagged kinase, immobilized competitive ligand, and unlinked test comp...				Proc Natl Acad Sci U S A 102: 11011-6 (2005) Article DOI: 10.1073/pnas.0504952102 BindingDB Entry DOI: 10.7270/Q29C6VNB
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ABL1 [201-500,Q252H] (Homo sapiens (Human))	BDBM13533 (1-[2-(4-methylphenyl)-5-tert-butyl-pyrazol-3-yl]-3...) Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12)C(C)(C)C Show InChI InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	4.00E+3	n/a	n/a	n/a	n/a	n/a
Ambit, Inc.					Assay Description Competition binding assay was used to measure the interaction between the phage-tagged kinase, immobilized competitive ligand, and unlinked test comp...				Proc Natl Acad Sci U S A 102: 11011-6 (2005) Article DOI: 10.1073/pnas.0504952102 BindingDB Entry DOI: 10.7270/Q29C6VNB
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ABL1 [201-500,Q252H] (Homo sapiens (Human))	BDBM13535 (4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin...) Show SMILES COc1cc2c(ncnc2cc1OCCCN1CCCCC1)N1CCN(CC1)C(=O)Nc1ccc(OC(C)C)cc1 Show InChI InChI=1S/C31H42N6O4/c1-23(2)41-25-10-8-24(9-11-25)34-31(38)37-17-15-36(16-18-37)30-26-20-28(39-3)29(21-27(26)32-22-33-30)40-19-7-14-35-12-5-4-6-13-35/h8-11,20-23H,4-7,12-19H2,1-3H3,(H,34,38)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a
Ambit, Inc.					Assay Description Competition binding assay was used to measure the interaction between the phage-tagged kinase, immobilized competitive ligand, and unlinked test comp...				Proc Natl Acad Sci U S A 102: 11011-6 (2005) Article DOI: 10.1073/pnas.0504952102 BindingDB Entry DOI: 10.7270/Q29C6VNB
					More data for this Ligand-Target Pair