Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with Target = 'Src Mutant (T338M)'   

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
Proto-oncogene tyrosine-protein kinase Src [251-533,T338M] (Gallus gallus (Chicken))	BDBM31824 (1-(1-(3-Aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl)...) Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(n1)-c1cccc(N)c1 Show InChI InChI=1S/C20H22ClN5O/c1-20(2,3)17-12-18(26(25-17)16-6-4-5-14(22)11-16)24-19(27)23-15-9-7-13(21)8-10-15/h4-12H,22H2,1-3H3,(H2,23,24,27)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.78E+4	n/a	n/a	n/a	n/a	7.0	23
Chemical Genomics Centre of the Max Planck Society					Assay Description IC50 determinations for cSrc kinases were measured with the HTRF KinEASE-TK assay from Cisbio according to the manufacturer instructions. A biotinyla...				J Med Chem 52: 3915-26 (2009) Article DOI: 10.1021/jm9002928 BindingDB Entry DOI: 10.7270/Q2VT1QD3
					More data for this Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src [251-533,T338M] (Gallus gallus (Chicken))	BDBM31825 (1-(1-(3-Aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl)...) Show SMILES CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(n1)-c1cccc(N)c1 Show InChI InChI=1S/C24H25N5O/c1-24(2,3)21-15-22(29(28-21)18-11-7-10-17(25)14-18)27-23(30)26-20-13-6-9-16-8-4-5-12-19(16)20/h4-15H,25H2,1-3H3,(H2,26,27,30)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	n/a	n/a	n/a	n/a	n/a	7.0	23
Chemical Genomics Centre of the Max Planck Society					Assay Description IC50 determinations for cSrc kinases were measured with the HTRF KinEASE-TK assay from Cisbio according to the manufacturer instructions. A biotinyla...				J Med Chem 52: 3915-26 (2009) Article DOI: 10.1021/jm9002928 BindingDB Entry DOI: 10.7270/Q2VT1QD3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Proto-oncogene tyrosine-protein kinase Src [251-533,T338M] (Gallus gallus (Chicken))	BDBM31826 (4-aminoquinazoline, 2a | BMC163482 Compound 3 | CH...) Show SMILES CCC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 Show InChI InChI=1S/C17H15BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h3-10H,2H2,1H3,(H,21,23)(H,19,20,22)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	n/a	n/a	n/a	7.0	23
Chemical Genomics Centre of the Max Planck Society					Assay Description IC50 determinations for cSrc kinases were measured with the HTRF KinEASE-TK assay from Cisbio according to the manufacturer instructions. A biotinyla...				J Med Chem 52: 3915-26 (2009) Article DOI: 10.1021/jm9002928 BindingDB Entry DOI: 10.7270/Q2VT1QD3
					More data for this Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src [251-533,T338M] (Gallus gallus (Chicken))	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	MMDB PDB Article PubMed	n/a	n/a	480	n/a	n/a	n/a	n/a	7.0	23
Chemical Genomics Centre of the Max Planck Society					Assay Description IC50 determinations for cSrc kinases were measured with the HTRF KinEASE-TK assay from Cisbio according to the manufacturer instructions. A biotinyla...				J Med Chem 52: 3915-26 (2009) Article DOI: 10.1021/jm9002928 BindingDB Entry DOI: 10.7270/Q2VT1QD3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Proto-oncogene tyrosine-protein kinase Src [251-533,T338M] (Gallus gallus (Chicken))	BDBM31831 (quinazoline-pyrazolourea hybrid compound, 3e) Show SMILES Cc1cccc(c1)-n1nc(cc1NC(=O)Nc1cccc(Nc2ncnc3ccc(N)cc23)c1)C(C)(C)C Show InChI InChI=1S/C29H30N8O/c1-18-7-5-10-22(13-18)37-26(16-25(36-37)29(2,3)4)35-28(38)34-21-9-6-8-20(15-21)33-27-23-14-19(30)11-12-24(23)31-17-32-27/h5-17H,30H2,1-4H3,(H,31,32,33)(H2,34,35,38)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	3.68E+4	n/a	n/a	n/a	n/a	7.0	23
Chemical Genomics Centre of the Max Planck Society					Assay Description IC50 determinations for cSrc kinases were measured with the HTRF KinEASE-TK assay from Cisbio according to the manufacturer instructions. A biotinyla...				J Med Chem 52: 3915-26 (2009) Article DOI: 10.1021/jm9002928 BindingDB Entry DOI: 10.7270/Q2VT1QD3
					More data for this Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src [251-533,T338M] (Gallus gallus (Chicken))	BDBM31828 (quinazoline-pyrazolourea hybrid compound, 3b) Show SMILES Cc1cccc(c1)-n1nc(cc1NC(=O)Nc1ccc(Nc2ncnc3ccc(N)cc23)cc1)C(C)(C)C Show InChI InChI=1S/C29H30N8O/c1-18-6-5-7-22(14-18)37-26(16-25(36-37)29(2,3)4)35-28(38)34-21-11-9-20(10-12-21)33-27-23-15-19(30)8-13-24(23)31-17-32-27/h5-17H,30H2,1-4H3,(H,31,32,33)(H2,34,35,38)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	34	n/a	n/a	n/a	n/a	7.0	23
Chemical Genomics Centre of the Max Planck Society					Assay Description IC50 determinations for cSrc kinases were measured with the HTRF KinEASE-TK assay from Cisbio according to the manufacturer instructions. A biotinyla...				J Med Chem 52: 3915-26 (2009) Article DOI: 10.1021/jm9002928 BindingDB Entry DOI: 10.7270/Q2VT1QD3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Proto-oncogene tyrosine-protein kinase Src [251-533,T338M] (Gallus gallus (Chicken))	BDBM31829 (RL46 | quinazoline-pyrazolourea hybrid compound, 3...) Show SMILES CCC(=O)Nc1ccc2ncnc(Nc3ccc(NC(=O)Nc4cc(nn4-c4cccc(C)c4)C(C)(C)C)cc3)c2c1 Show InChI InChI=1S/C32H34N8O2/c1-6-29(41)35-23-14-15-26-25(17-23)30(34-19-33-26)36-21-10-12-22(13-11-21)37-31(42)38-28-18-27(32(3,4)5)39-40(28)24-9-7-8-20(2)16-24/h7-19H,6H2,1-5H3,(H,35,41)(H,33,34,36)(H2,37,38,42)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	7.0	23
Chemical Genomics Centre of the Max Planck Society					Assay Description IC50 determinations for cSrc kinases were measured with the HTRF KinEASE-TK assay from Cisbio according to the manufacturer instructions. A biotinyla...				J Med Chem 52: 3915-26 (2009) Article DOI: 10.1021/jm9002928 BindingDB Entry DOI: 10.7270/Q2VT1QD3
					More data for this Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src [251-533,T338M] (Gallus gallus (Chicken))	BDBM31830 (quinazoline-pyrazolourea hybrid compound, 3d) Show SMILES Cc1cccc(c1)-n1nc(cc1NC(=O)Nc1cccc(Nc2ncnc3ccc(cc23)[N+]([O-])=O)c1)C(C)(C)C Show InChI InChI=1S/C29H28N8O3/c1-18-7-5-10-21(13-18)36-26(16-25(35-36)29(2,3)4)34-28(38)33-20-9-6-8-19(14-20)32-27-23-15-22(37(39)40)11-12-24(23)30-17-31-27/h5-17H,1-4H3,(H,30,31,32)(H2,33,34,38)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	n/a	n/a	n/a	7.0	23
Chemical Genomics Centre of the Max Planck Society					Assay Description IC50 determinations for cSrc kinases were measured with the HTRF KinEASE-TK assay from Cisbio according to the manufacturer instructions. A biotinyla...				J Med Chem 52: 3915-26 (2009) Article DOI: 10.1021/jm9002928 BindingDB Entry DOI: 10.7270/Q2VT1QD3
					More data for this Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src [251-533,T338M] (Gallus gallus (Chicken))	BDBM31827 (quinazoline-pyrazolourea hybrid compound, 3a) Show SMILES Cc1cccc(c1)-n1nc(cc1NC(=O)Nc1ccc(Nc2ncnc3ccc(cc23)[N+]([O-])=O)cc1)C(C)(C)C Show InChI InChI=1S/C29H28N8O3/c1-18-6-5-7-21(14-18)36-26(16-25(35-36)29(2,3)4)34-28(38)33-20-10-8-19(9-11-20)32-27-23-15-22(37(39)40)12-13-24(23)30-17-31-27/h5-17H,1-4H3,(H,30,31,32)(H2,33,34,38)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	101	n/a	n/a	n/a	n/a	7.0	23
Chemical Genomics Centre of the Max Planck Society					Assay Description IC50 determinations for cSrc kinases were measured with the HTRF KinEASE-TK assay from Cisbio according to the manufacturer instructions. A biotinyla...				J Med Chem 52: 3915-26 (2009) Article DOI: 10.1021/jm9002928 BindingDB Entry DOI: 10.7270/Q2VT1QD3
					More data for this Ligand-Target Pair