Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with all data for entry = 972   

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
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM7672 (4-[(4-{imidazo[1,2-a]pyridazin-3-yl}pyrimidin-2-yl...) Show SMILES CNS(=O)(=O)c1ccc(Nc2nccc(n2)-c2cnc3cccnn23)cc1 Show InChI InChI=1S/C17H15N7O2S/c1-18-27(25,26)13-6-4-12(5-7-13)22-17-19-10-8-14(23-17)15-11-20-16-3-2-9-21-24(15)16/h2-11,18H,1H3,(H,19,22,23)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<3	n/a	n/a	n/a	n/a	7.0	22
AstraZeneca					Assay Description The kinase activity was assayed using an in vitro scintillation proximity assay (SPA) for measuring incorporation of [gamma-33P] ATP into GST-Rb.				Bioorg Med Chem Lett 14: 2249-52 (2004) Article DOI: 10.1016/j.bmcl.2004.02.008 BindingDB Entry DOI: 10.7270/Q2XG9PCF
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM7675 (Imidazo[1,2-b]pyridazine deriv. 2e | N-[3-(dimethy...) Show SMILES CN(C)CCCNS(=O)(=O)c1ccc(Nc2nccc(n2)-c2cnc3cccnn23)cc1 Show InChI InChI=1S/C21H24N8O2S/c1-28(2)14-4-12-25-32(30,31)17-8-6-16(7-9-17)26-21-22-13-10-18(27-21)19-15-23-20-5-3-11-24-29(19)20/h3,5-11,13,15,25H,4,12,14H2,1-2H3,(H,22,26,27)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	<3	n/a	n/a	n/a	n/a	7.0	22
AstraZeneca					Assay Description The kinase activity was assayed using an in vitro scintillation proximity assay (SPA) for measuring incorporation of [gamma-33P] ATP into GST-Rb.				Bioorg Med Chem Lett 14: 2249-52 (2004) Article DOI: 10.1016/j.bmcl.2004.02.008 BindingDB Entry DOI: 10.7270/Q2XG9PCF
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM7673 (4-[(4-{imidazo[1,2-a]pyridazin-3-yl}pyrimidin-2-yl...) Show SMILES COCCNS(=O)(=O)c1ccc(Nc2nccc(n2)-c2cnc3cccnn23)cc1 Show InChI InChI=1S/C19H19N7O3S/c1-29-12-11-23-30(27,28)15-6-4-14(5-7-15)24-19-20-10-8-16(25-19)17-13-21-18-3-2-9-22-26(17)18/h2-10,13,23H,11-12H2,1H3,(H,20,24,25)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<3	n/a	n/a	n/a	n/a	7.0	22
AstraZeneca					Assay Description The kinase activity was assayed using an in vitro scintillation proximity assay (SPA) for measuring incorporation of [gamma-33P] ATP into GST-Rb.				Bioorg Med Chem Lett 14: 2249-52 (2004) Article DOI: 10.1016/j.bmcl.2004.02.008 BindingDB Entry DOI: 10.7270/Q2XG9PCF
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM7679 (Imidazo[1,2-b]pyridazine deriv. 4b | N-(2-methoxye...) Show SMILES COCCNS(=O)(=O)c1ccc(Nc2nccc(n2)-c2c(C)nc3cccnn23)cc1 Show InChI InChI=1S/C20H21N7O3S/c1-14-19(27-18(24-14)4-3-10-22-27)17-9-11-21-20(26-17)25-15-5-7-16(8-6-15)31(28,29)23-12-13-30-2/h3-11,23H,12-13H2,1-2H3,(H,21,25,26)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	7.0	22
AstraZeneca					Assay Description The kinase activity was assayed using an in vitro scintillation proximity assay (SPA) for measuring incorporation of [gamma-33P] ATP into GST-Rb.				Bioorg Med Chem Lett 14: 2249-52 (2004) Article DOI: 10.1016/j.bmcl.2004.02.008 BindingDB Entry DOI: 10.7270/Q2XG9PCF
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM7671 (4-[(4-{imidazo[1,2-a]pyridazin-3-yl}pyrimidin-2-yl...) Show SMILES NS(=O)(=O)c1ccc(Nc2nccc(n2)-c2cnc3cccnn23)cc1 Show InChI InChI=1S/C16H13N7O2S/c17-26(24,25)12-5-3-11(4-6-12)21-16-18-9-7-13(22-16)14-10-19-15-2-1-8-20-23(14)15/h1-10H,(H2,17,24,25)(H,18,21,22)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<3	n/a	n/a	n/a	n/a	7.0	22
AstraZeneca					Assay Description The kinase activity was assayed using an in vitro scintillation proximity assay (SPA) for measuring incorporation of [gamma-33P] ATP into GST-Rb.				Bioorg Med Chem Lett 14: 2249-52 (2004) Article DOI: 10.1016/j.bmcl.2004.02.008 BindingDB Entry DOI: 10.7270/Q2XG9PCF
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM7669 (4-({4-[6-(ethylsulfanyl)imidazo[1,2-a]pyridin-3-yl...) Show SMILES CCSc1ccc2ncc(-c3ccnc(Nc4ccc(cc4)S(=O)(=O)NCCOC)n3)n2c1 Show InChI InChI=1S/C22H24N6O3S2/c1-3-32-17-6-9-21-24-14-20(28(21)15-17)19-10-11-23-22(27-19)26-16-4-7-18(8-5-16)33(29,30)25-12-13-31-2/h4-11,14-15,25H,3,12-13H2,1-2H3,(H,23,26,27)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<3	n/a	n/a	n/a	n/a	7.0	22
AstraZeneca					Assay Description The kinase activity was assayed using an in vitro scintillation proximity assay (SPA) for measuring incorporation of [gamma-33P] ATP into GST-Rb.				Bioorg Med Chem Lett 14: 2249-52 (2004) Article DOI: 10.1016/j.bmcl.2004.02.008 BindingDB Entry DOI: 10.7270/Q2XG9PCF
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM7667 (4-[(4-{6-bromoimidazo[1,2-a]pyridin-3-yl}pyrimidin...) Show SMILES COCCNS(=O)(=O)c1ccc(Nc2nccc(n2)-c2cnc3ccc(Br)cn23)cc1 Show InChI InChI=1S/C20H19BrN6O3S/c1-30-11-10-24-31(28,29)16-5-3-15(4-6-16)25-20-22-9-8-17(26-20)18-12-23-19-7-2-14(21)13-27(18)19/h2-9,12-13,24H,10-11H2,1H3,(H,22,25,26)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<3	n/a	n/a	n/a	n/a	7.0	22
AstraZeneca					Assay Description The kinase activity was assayed using an in vitro scintillation proximity assay (SPA) for measuring incorporation of [gamma-33P] ATP into GST-Rb.				Bioorg Med Chem Lett 14: 2249-52 (2004) Article DOI: 10.1016/j.bmcl.2004.02.008 BindingDB Entry DOI: 10.7270/Q2XG9PCF
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM7668 (4-[(4-{6-cyanoimidazo[1,2-a]pyridin-3-yl}pyrimidin...) Show SMILES COCCNS(=O)(=O)c1ccc(Nc2nccc(n2)-c2cnc3ccc(cn23)C#N)cc1 Show InChI InChI=1S/C21H19N7O3S/c1-31-11-10-25-32(29,30)17-5-3-16(4-6-17)26-21-23-9-8-18(27-21)19-13-24-20-7-2-15(12-22)14-28(19)20/h2-9,13-14,25H,10-11H2,1H3,(H,23,26,27)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<3	n/a	n/a	n/a	n/a	7.0	22
AstraZeneca					Assay Description The kinase activity was assayed using an in vitro scintillation proximity assay (SPA) for measuring incorporation of [gamma-33P] ATP into GST-Rb.				Bioorg Med Chem Lett 14: 2249-52 (2004) Article DOI: 10.1016/j.bmcl.2004.02.008 BindingDB Entry DOI: 10.7270/Q2XG9PCF
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM7674 (CHEMBL484571 | Imidazo[1,2-b]pyridazine deriv. 2d ...) Show SMILES CN(C)CCNS(=O)(=O)c1ccc(Nc2nccc(n2)-c2cnc3cccnn23)cc1 Show InChI InChI=1S/C20H22N8O2S/c1-27(2)13-12-24-31(29,30)16-7-5-15(6-8-16)25-20-21-11-9-17(26-20)18-14-22-19-4-3-10-23-28(18)19/h3-11,14,24H,12-13H2,1-2H3,(H,21,25,26)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	7.0	22
AstraZeneca					Assay Description The kinase activity was assayed using an in vitro scintillation proximity assay (SPA) for measuring incorporation of [gamma-33P] ATP into GST-Rb.				Bioorg Med Chem Lett 14: 2249-52 (2004) Article DOI: 10.1016/j.bmcl.2004.02.008 BindingDB Entry DOI: 10.7270/Q2XG9PCF
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM7670 (Imidazo[1,2-a]pyridine deriv. 4g | N-(2-methoxyeth...) Show SMILES COCCNS(=O)(=O)c1ccc(Nc2nccc(n2)-c2cnc3ccc(Sc4ccccc4)cn23)cc1 Show InChI InChI=1S/C26H24N6O3S2/c1-35-16-15-29-37(33,34)22-10-7-19(8-11-22)30-26-27-14-13-23(31-26)24-17-28-25-12-9-21(18-32(24)25)36-20-5-3-2-4-6-20/h2-14,17-18,29H,15-16H2,1H3,(H,27,30,31)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	7.0	22
AstraZeneca					Assay Description The kinase activity was assayed using an in vitro scintillation proximity assay (SPA) for measuring incorporation of [gamma-33P] ATP into GST-Rb.				Bioorg Med Chem Lett 14: 2249-52 (2004) Article DOI: 10.1016/j.bmcl.2004.02.008 BindingDB Entry DOI: 10.7270/Q2XG9PCF
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM7678 (Imidazo[1,2-b]pyridazine deriv. 4a | N-(2-methoxye...) Show SMILES COCCNS(=O)(=O)c1ccc(Nc2nccc(n2)-c2cnc3ccc(OC)nn23)cc1 Show InChI InChI=1S/C20H21N7O4S/c1-30-12-11-23-32(28,29)15-5-3-14(4-6-15)24-20-21-10-9-16(25-20)17-13-22-18-7-8-19(31-2)26-27(17)18/h3-10,13,23H,11-12H2,1-2H3,(H,21,24,25)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	600	n/a	n/a	n/a	n/a	7.0	22
AstraZeneca					Assay Description The kinase activity was assayed using an in vitro scintillation proximity assay (SPA) for measuring incorporation of [gamma-33P] ATP into GST-Rb.				Bioorg Med Chem Lett 14: 2249-52 (2004) Article DOI: 10.1016/j.bmcl.2004.02.008 BindingDB Entry DOI: 10.7270/Q2XG9PCF
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM7676 (4-[(4-{imidazo[1,2-a]pyridazin-3-yl}pyrimidin-2-yl...) Show SMILES COCCN(C)S(=O)(=O)c1ccc(Nc2nccc(n2)-c2cnc3cccnn23)cc1 Show InChI InChI=1S/C20H21N7O3S/c1-26(12-13-30-2)31(28,29)16-7-5-15(6-8-16)24-20-21-11-9-17(25-20)18-14-22-19-4-3-10-23-27(18)19/h3-11,14H,12-13H2,1-2H3,(H,21,24,25)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	600	n/a	n/a	n/a	n/a	7.0	22
AstraZeneca					Assay Description The kinase activity was assayed using an in vitro scintillation proximity assay (SPA) for measuring incorporation of [gamma-33P] ATP into GST-Rb.				Bioorg Med Chem Lett 14: 2249-52 (2004) Article DOI: 10.1016/j.bmcl.2004.02.008 BindingDB Entry DOI: 10.7270/Q2XG9PCF
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM7677 (4-{imidazo[1,2-a]pyridazin-3-yl}-N-phenylpyrimidin...) Show SMILES N(c1ccccc1)c1nccc(n1)-c1cnc2cccnn12 Show InChI InChI=1S/C16H12N6/c1-2-5-12(6-3-1)20-16-17-10-8-13(21-16)14-11-18-15-7-4-9-19-22(14)15/h1-11H,(H,17,20,21)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	7.0	22
AstraZeneca					Assay Description The kinase activity was assayed using an in vitro scintillation proximity assay (SPA) for measuring incorporation of [gamma-33P] ATP into GST-Rb.				Bioorg Med Chem Lett 14: 2249-52 (2004) Article DOI: 10.1016/j.bmcl.2004.02.008 BindingDB Entry DOI: 10.7270/Q2XG9PCF
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1 (Homo sapiens (Human))	BDBM7666 (4-[(4-{imidazo[1,2-a]pyridin-3-yl}-5-(phenylsulfan...) Show SMILES COCCNS(=O)(=O)c1ccc(Nc2ncc(Sc3ccccc3)c(n2)-c2cnc3ccccn23)cc1 Show InChI InChI=1S/C26H24N6O3S2/c1-35-16-14-29-37(33,34)21-12-10-19(11-13-21)30-26-28-18-23(36-20-7-3-2-4-8-20)25(31-26)22-17-27-24-9-5-6-15-32(22)24/h2-13,15,17-18,29H,14,16H2,1H3,(H,28,30,31)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	7.0	22
AstraZeneca					Assay Description The kinase activity was assayed using an in vitro scintillation proximity assay (SPA) for measuring incorporation of [gamma-33P] ATP into GST-Rb.				Bioorg Med Chem Lett 14: 2249-52 (2004) Article DOI: 10.1016/j.bmcl.2004.02.008 BindingDB Entry DOI: 10.7270/Q2XG9PCF
					More data for this Ligand-Target Pair