Compile Data Set for Download or QSAR

Found 1528 hits with Last Name = 'green' and Initial = 's'   

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
Aurora kinase A/Targeting protein for Xklp2 (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 NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.000600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description In vitro inhibition constant for Aurora-A				J Med Chem 49: 955-70 (2006) Article DOI: 10.1021/jm050786h BindingDB Entry DOI: 10.7270/Q24J0FXV
					More data for this Ligand-Target Pair				3D Structure (crystal)
Serine/threonine-protein kinase Aurora-C (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 NCI pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.00460	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description In vitro inhibition constant for Aurora-C				J Med Chem 49: 955-70 (2006) Article DOI: 10.1021/jm050786h BindingDB Entry DOI: 10.7270/Q24J0FXV
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aurora kinase B (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 Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.0180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description In vitro inhibition constant for Aurora-B				J Med Chem 49: 955-70 (2006) Article DOI: 10.1021/jm050786h BindingDB Entry DOI: 10.7270/Q24J0FXV
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase receptor FLT3 (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 Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	0.0300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description In vitro inhibition constant for FLT-3				J Med Chem 49: 955-70 (2006) Article DOI: 10.1021/jm050786h BindingDB Entry DOI: 10.7270/Q24J0FXV
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50365855 (CHEMBL1957843) Show SMILES CC[C@]1([C@H]2CN(CC3Cc4ccccc4C3O)C[C@@H]12)c1cccc(NS(C)(=O)=O)c1 Show InChI InChI=1S/C24H30N2O3S/c1-3-24(18-8-6-9-19(12-18)25-30(2,28)29)21-14-26(15-22(21)24)13-17-11-16-7-4-5-10-20(16)23(17)27/h4-10,12,17,21-23,25,27H,3,11,13-15H2,1-2H3/t17?,21-,22+,23?,24+	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem	Article PubMed	0.0800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc Curated by ChEMBL					Assay Description Antagonist activity at human mu opioid receptor by GTP-gamma S binding assay				Bioorg Med Chem Lett 22: 2200-3 (2012) Article DOI: 10.1016/j.bmcl.2012.01.099 BindingDB Entry DOI: 10.7270/Q2M90958
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50365855 (CHEMBL1957843) Show SMILES CC[C@]1([C@H]2CN(CC3Cc4ccccc4C3O)C[C@@H]12)c1cccc(NS(C)(=O)=O)c1 Show InChI InChI=1S/C24H30N2O3S/c1-3-24(18-8-6-9-19(12-18)25-30(2,28)29)21-14-26(15-22(21)24)13-17-11-16-7-4-5-10-20(16)23(17)27/h4-10,12,17,21-23,25,27H,3,11,13-15H2,1-2H3/t17?,21-,22+,23?,24+	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem	Article PubMed	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc Curated by ChEMBL					Assay Description Displacement of [3H]DAMGO from human mu opioid receptor				Bioorg Med Chem Lett 22: 2200-3 (2012) Article DOI: 10.1016/j.bmcl.2012.01.099 BindingDB Entry DOI: 10.7270/Q2M90958
					More data for this Ligand-Target Pair
Neuromedin-K receptor (Homo sapiens (Human))	BDBM50116078 (3,5-Dichloro-N-[3-(3,4-dichloro-phenyl)-2-methoxyi...) Show SMILES CNC(=O)CC1CCCN(C2CCN(CC[C@@H](\C(CN(C)C(=O)c3cc(Cl)cc(Cl)c3)=N\OC)c3ccc(Cl)c(Cl)c3)CC2)C1=O Show InChI InChI=1S/C33H41Cl4N5O4/c1-38-31(43)18-22-5-4-11-42(33(22)45)26-8-12-41(13-9-26)14-10-27(21-6-7-28(36)29(37)17-21)30(39-46-3)20-40(2)32(44)23-15-24(34)19-25(35)16-23/h6-7,15-17,19,22,26-27H,4-5,8-14,18,20H2,1-3H3,(H,38,43)/b39-30+/t22?,27-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by PDSP Ki Database									Eur J Pharmacol 450: 191-202 (2002) Article DOI: 10.1016/s0014-2999(02)02124-6 BindingDB Entry DOI: 10.7270/Q2862F1R
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50365853 (CHEMBL1957717) Show SMILES C[C@]1([C@H]2CN(CC3Cc4ccccc4C3)C[C@@H]12)c1cccc(NS(C)(=O)=O)c1 Show InChI InChI=1S/C23H28N2O2S/c1-23(19-8-5-9-20(12-19)24-28(2,26)27)21-14-25(15-22(21)23)13-16-10-17-6-3-4-7-18(17)11-16/h3-9,12,16,21-22,24H,10-11,13-15H2,1-2H3/t21-,22+,23+	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc Curated by ChEMBL					Assay Description Antagonist activity at human mu opioid receptor by GTP-gamma S binding assay				Bioorg Med Chem Lett 22: 2200-3 (2012) Article DOI: 10.1016/j.bmcl.2012.01.099 BindingDB Entry DOI: 10.7270/Q2M90958
					More data for this Ligand-Target Pair
Substance-K receptor (Homo sapiens (Human))	BDBM50116078 (3,5-Dichloro-N-[3-(3,4-dichloro-phenyl)-2-methoxyi...) Show SMILES CNC(=O)CC1CCCN(C2CCN(CC[C@@H](\C(CN(C)C(=O)c3cc(Cl)cc(Cl)c3)=N\OC)c3ccc(Cl)c(Cl)c3)CC2)C1=O Show InChI InChI=1S/C33H41Cl4N5O4/c1-38-31(43)18-22-5-4-11-42(33(22)45)26-8-12-41(13-9-26)14-10-27(21-6-7-28(36)29(37)17-21)30(39-46-3)20-40(2)32(44)23-15-24(34)19-25(35)16-23/h6-7,15-17,19,22,26-27H,4-5,8-14,18,20H2,1-3H3,(H,38,43)/b39-30+/t22?,27-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by PDSP Ki Database									Eur J Pharmacol 450: 191-202 (2002) Article DOI: 10.1016/s0014-2999(02)02124-6 BindingDB Entry DOI: 10.7270/Q2862F1R
					More data for this Ligand-Target Pair
Substance-K receptor (Homo sapiens (Human))	BDBM50071112 (CHEMBL56835 | N-[4-(4-Acetylamino-4-phenyl-piperid...) Show SMILES CN(CC(CCN1CCC(CC1)(NC(C)=O)c1ccccc1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1 Show InChI InChI=1S/C31H35Cl2N3O2/c1-23(37)34-31(27-11-7-4-8-12-27)16-19-36(20-17-31)18-15-26(25-13-14-28(32)29(33)21-25)22-35(2)30(38)24-9-5-3-6-10-24/h3-14,21,26H,15-20,22H2,1-2H3,(H,34,37)	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by PDSP Ki Database									Eur J Pharmacol 450: 191-202 (2002) Article DOI: 10.1016/s0014-2999(02)02124-6 BindingDB Entry DOI: 10.7270/Q2862F1R
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50365853 (CHEMBL1957717) Show SMILES C[C@]1([C@H]2CN(CC3Cc4ccccc4C3)C[C@@H]12)c1cccc(NS(C)(=O)=O)c1 Show InChI InChI=1S/C23H28N2O2S/c1-23(19-8-5-9-20(12-19)24-28(2,26)27)21-14-25(15-22(21)23)13-16-10-17-6-3-4-7-18(17)11-16/h3-9,12,16,21-22,24H,10-11,13-15H2,1-2H3/t21-,22+,23+	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.810	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc Curated by ChEMBL					Assay Description Displacement of [3H]DAMGO from human mu opioid receptor				Bioorg Med Chem Lett 22: 2200-3 (2012) Article DOI: 10.1016/j.bmcl.2012.01.099 BindingDB Entry DOI: 10.7270/Q2M90958
					More data for this Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1) (Homo sapiens (Human))	BDBM2579 ((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...) Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar	Purchase CHEBI CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	1	-50.9	n/a	n/a	n/a	n/a	n/a	7.4	22
GlaxoSmithKline					Assay Description In vitro CDK enzymatic assay using purified CDK mixed with cyclin A, was incubated with substrate, and test compounds in the presence of 1.4 uM ATP/ ...				J Biol Chem 277: 46609-15 (2002) Article DOI: 10.1074/jbc.M201233200 BindingDB Entry DOI: 10.7270/Q2D798PF
					More data for this Ligand-Target Pair
Aurora kinase B (Homo sapiens (Human))	BDBM26307 (4-aminopyrazole quinazoline, 7 | N-(3-fluorophenyl...) Show SMILES OC[C@H]1CCCN1CCCOc1ccc2c(Nc3cnn(CC(=O)Nc4cccc(F)c4)c3)ncnc2c1 Show InChI InChI=1S/C27H30FN7O3/c28-19-4-1-5-20(12-19)32-26(37)16-35-15-21(14-31-35)33-27-24-8-7-23(13-25(24)29-18-30-27)38-11-3-10-34-9-2-6-22(34)17-36/h1,4-5,7-8,12-15,18,22,36H,2-3,6,9-11,16-17H2,(H,32,37)(H,29,30,33)/t22-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar	PC cid PC sid UniChem Similars	Article PubMed	<1	<-50.9	n/a	n/a	n/a	n/a	n/a	7.5	22
AstraZeneca					Assay Description In vitro kinase assay using recombinant Aurora B bound to INCENP was incubated at room temperature with substrate, and test compounds in the presence...				Bioorg Med Chem Lett 18: 1904-9 (2008) Article DOI: 10.1016/j.bmcl.2008.02.002 BindingDB Entry DOI: 10.7270/Q2BZ64C7
					More data for this Ligand-Target Pair
Aurora kinase B (Homo sapiens (Human))	BDBM26284 (N-(2,3-difluorophenyl)-2-{3-[(7-{3-[(2R)-2-(hydrox...) Show SMILES COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)n[nH]3)ncnc2cc1OCCCN1CCC[C@@H]1CO Show InChI InChI=1S/C28H31F2N7O4/c1-40-23-13-19-22(14-24(23)41-10-4-9-37-8-3-5-18(37)15-38)31-16-32-28(19)34-25-11-17(35-36-25)12-26(39)33-21-7-2-6-20(29)27(21)30/h2,6-7,11,13-14,16,18,38H,3-5,8-10,12,15H2,1H3,(H,33,39)(H2,31,32,34,35,36)/t18-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar	PC cid PC sid UniChem Similars	Article PubMed	1	-50.9	n/a	n/a	n/a	n/a	n/a	7.5	22
AstraZeneca					Assay Description In vitro kinase assay using recombinant Aurora B bound to INCENP was incubated at room temperature with substrate, and test compounds in the presence...				J Med Chem 50: 2213-24 (2007) Article DOI: 10.1021/jm061335f BindingDB Entry DOI: 10.7270/Q2GQ6W24
					More data for this Ligand-Target Pair
Aurora kinase B (Homo sapiens (Human))	BDBM26285 (N-(2,3-difluorophenyl)-2-{3-[(7-{3-[(2S)-2-(hydrox...) Show SMILES COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)n[nH]3)ncnc2cc1OCCCN1CCC[C@H]1CO Show InChI InChI=1S/C28H31F2N7O4/c1-40-23-13-19-22(14-24(23)41-10-4-9-37-8-3-5-18(37)15-38)31-16-32-28(19)34-25-11-17(35-36-25)12-26(39)33-21-7-2-6-20(29)27(21)30/h2,6-7,11,13-14,16,18,38H,3-5,8-10,12,15H2,1H3,(H,33,39)(H2,31,32,34,35,36)/t18-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar	PC cid PC sid UniChem Similars	Article PubMed	<1	<-50.9	n/a	n/a	n/a	n/a	n/a	7.5	22
AstraZeneca					Assay Description In vitro kinase assay using recombinant Aurora B bound to INCENP was incubated at room temperature with substrate, and test compounds in the presence...				J Med Chem 50: 2213-24 (2007) Article DOI: 10.1021/jm061335f BindingDB Entry DOI: 10.7270/Q2GQ6W24
					More data for this Ligand-Target Pair
Aurora kinase B (Homo sapiens (Human))	BDBM26286 (N-(2,3-difluorophenyl)-2-{3-[(7-{3-[4-(2-hydroxyet...) Show SMILES COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)n[nH]3)ncnc2cc1OCCCN1CCN(CCO)CC1 Show InChI InChI=1S/C29H34F2N8O4/c1-42-24-16-20-23(17-25(24)43-13-3-6-38-7-9-39(10-8-38)11-12-40)32-18-33-29(20)35-26-14-19(36-37-26)15-27(41)34-22-5-2-4-21(30)28(22)31/h2,4-5,14,16-18,40H,3,6-13,15H2,1H3,(H,34,41)(H2,32,33,35,36,37)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar	PC cid PC sid UniChem Similars	Article PubMed	<1	<-50.9	n/a	n/a	n/a	n/a	n/a	7.5	22
AstraZeneca					Assay Description In vitro kinase assay using recombinant Aurora B bound to INCENP was incubated at room temperature with substrate, and test compounds in the presence...				J Med Chem 50: 2213-24 (2007) Article DOI: 10.1021/jm061335f BindingDB Entry DOI: 10.7270/Q2GQ6W24
					More data for this Ligand-Target Pair
Aurora kinase B (Homo sapiens (Human))	BDBM26287 (N-(2,3-difluorophenyl)-2-[3-({7-[3-(4-hydroxypiper...) Show SMILES COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)n[nH]3)ncnc2cc1OCCCN1CCC(O)CC1 Show InChI InChI=1S/C28H31F2N7O4/c1-40-23-14-19-22(15-24(23)41-11-3-8-37-9-6-18(38)7-10-37)31-16-32-28(19)34-25-12-17(35-36-25)13-26(39)33-21-5-2-4-20(29)27(21)30/h2,4-5,12,14-16,18,38H,3,6-11,13H2,1H3,(H,33,39)(H2,31,32,34,35,36)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar	PC cid PC sid UniChem Similars	Article PubMed	<1	<-50.9	n/a	n/a	n/a	n/a	n/a	7.5	22
AstraZeneca					Assay Description In vitro kinase assay using recombinant Aurora B bound to INCENP was incubated at room temperature with substrate, and test compounds in the presence...				J Med Chem 50: 2213-24 (2007) Article DOI: 10.1021/jm061335f BindingDB Entry DOI: 10.7270/Q2GQ6W24
					More data for this Ligand-Target Pair
Aurora kinase B (Homo sapiens (Human))	BDBM26288 (N-(2,3-difluorophenyl)-2-{3-[(7-{3-[4-(2-hydroxyet...) Show SMILES COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)n[nH]3)ncnc2cc1OCCCN1CCC(CCO)CC1 Show InChI InChI=1S/C30H35F2N7O4/c1-42-25-16-21-24(17-26(25)43-13-3-9-39-10-6-19(7-11-39)8-12-40)33-18-34-30(21)36-27-14-20(37-38-27)15-28(41)35-23-5-2-4-22(31)29(23)32/h2,4-5,14,16-19,40H,3,6-13,15H2,1H3,(H,35,41)(H2,33,34,36,37,38)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar	PC cid PC sid UniChem Similars	Article PubMed	<1	<-50.9	n/a	n/a	n/a	n/a	n/a	7.5	22
AstraZeneca					Assay Description In vitro kinase assay using recombinant Aurora B bound to INCENP was incubated at room temperature with substrate, and test compounds in the presence...				J Med Chem 50: 2213-24 (2007) Article DOI: 10.1021/jm061335f BindingDB Entry DOI: 10.7270/Q2GQ6W24
					More data for this Ligand-Target Pair
Aurora kinase B (Homo sapiens (Human))	BDBM26289 (N-(3-fluorophenyl)-2-{3-[(7-{3-[(2R)-2-(hydroxymet...) Show SMILES COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)n[nH]3)ncnc2cc1OCCCN1CCC[C@@H]1CO Show InChI InChI=1S/C28H32FN7O4/c1-39-24-14-22-23(15-25(24)40-10-4-9-36-8-3-7-21(36)16-37)30-17-31-28(22)33-26-12-20(34-35-26)13-27(38)32-19-6-2-5-18(29)11-19/h2,5-6,11-12,14-15,17,21,37H,3-4,7-10,13,16H2,1H3,(H,32,38)(H2,30,31,33,34,35)/t21-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar	PC cid PC sid UniChem Similars	Article PubMed	1	-50.9	n/a	n/a	n/a	n/a	n/a	7.5	22
AstraZeneca					Assay Description In vitro kinase assay using recombinant Aurora B bound to INCENP was incubated at room temperature with substrate, and test compounds in the presence...				J Med Chem 50: 2213-24 (2007) Article DOI: 10.1021/jm061335f BindingDB Entry DOI: 10.7270/Q2GQ6W24
					More data for this Ligand-Target Pair
Aurora kinase B (Homo sapiens (Human))	BDBM26290 (N-(3-fluorophenyl)-2-{3-[(7-{3-[(2-hydroxyethyl)am...) Show SMILES COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)n[nH]3)ncnc2cc1OCCCNCCO Show InChI InChI=1S/C25H28FN7O4/c1-36-21-13-19-20(14-22(21)37-9-3-6-27-7-8-34)28-15-29-25(19)31-23-11-18(32-33-23)12-24(35)30-17-5-2-4-16(26)10-17/h2,4-5,10-11,13-15,27,34H,3,6-9,12H2,1H3,(H,30,35)(H2,28,29,31,32,33)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar	PC cid PC sid UniChem Similars	Article PubMed	1	-50.9	n/a	n/a	n/a	n/a	n/a	7.5	22
AstraZeneca					Assay Description In vitro kinase assay using recombinant Aurora B bound to INCENP was incubated at room temperature with substrate, and test compounds in the presence...				J Med Chem 50: 2213-24 (2007) Article DOI: 10.1021/jm061335f BindingDB Entry DOI: 10.7270/Q2GQ6W24
					More data for this Ligand-Target Pair
Aurora kinase B (Homo sapiens (Human))	BDBM26291 (N-(3-fluorophenyl)-2-{3-[(7-{3-[(2-hydroxyethyl)(m...) Show SMILES COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)n[nH]3)ncnc2cc1OCCCN(C)CCO Show InChI InChI=1S/C26H30FN7O4/c1-34(8-9-35)7-4-10-38-23-15-21-20(14-22(23)37-2)26(29-16-28-21)31-24-12-19(32-33-24)13-25(36)30-18-6-3-5-17(27)11-18/h3,5-6,11-12,14-16,35H,4,7-10,13H2,1-2H3,(H,30,36)(H2,28,29,31,32,33)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar	PC cid PC sid UniChem Similars	Article PubMed	<1	<-50.9	n/a	n/a	n/a	n/a	n/a	7.5	22
AstraZeneca					Assay Description In vitro kinase assay using recombinant Aurora B bound to INCENP was incubated at room temperature with substrate, and test compounds in the presence...				J Med Chem 50: 2213-24 (2007) Article DOI: 10.1021/jm061335f BindingDB Entry DOI: 10.7270/Q2GQ6W24
					More data for this Ligand-Target Pair
Aurora kinase B (Homo sapiens (Human))	BDBM26292 (2-{3-[(7-{3-[ethyl(2-hydroxyethyl)amino]propoxy}-6...) Show SMILES CCN(CCO)CCCOc1cc2ncnc(Nc3cc(CC(=O)Nc4cccc(F)c4)n[nH]3)c2cc1OC Show InChI InChI=1S/C27H32FN7O4/c1-3-35(9-10-36)8-5-11-39-24-16-22-21(15-23(24)38-2)27(30-17-29-22)32-25-13-20(33-34-25)14-26(37)31-19-7-4-6-18(28)12-19/h4,6-7,12-13,15-17,36H,3,5,8-11,14H2,1-2H3,(H,31,37)(H2,29,30,32,33,34)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1	-50.9	n/a	n/a	n/a	n/a	n/a	7.5	22
AstraZeneca					Assay Description In vitro kinase assay using recombinant Aurora B bound to INCENP was incubated at room temperature with substrate, and test compounds in the presence...				J Med Chem 50: 2213-24 (2007) Article DOI: 10.1021/jm061335f BindingDB Entry DOI: 10.7270/Q2GQ6W24
					More data for this Ligand-Target Pair
Aurora kinase B (Homo sapiens (Human))	BDBM26294 (CHEMBL214848 | N-(2,3-difluorophenyl)-2-{3-[(7-{3-...) Show SMILES CCN(CCO)CCCOc1cc2ncnc(Nc3cc(CC(=O)Nc4cccc(F)c4F)n[nH]3)c2cc1OC Show InChI InChI=1S/C27H31F2N7O4/c1-3-36(9-10-37)8-5-11-40-23-15-21-18(14-22(23)39-2)27(31-16-30-21)33-24-12-17(34-35-24)13-25(38)32-20-7-4-6-19(28)26(20)29/h4,6-7,12,14-16,37H,3,5,8-11,13H2,1-2H3,(H,32,38)(H2,30,31,33,34,35)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	<1	<-50.9	n/a	n/a	n/a	n/a	n/a	7.5	22
AstraZeneca					Assay Description In vitro kinase assay using recombinant Aurora B bound to INCENP was incubated at room temperature with substrate, and test compounds in the presence...				J Med Chem 50: 2213-24 (2007) Article DOI: 10.1021/jm061335f BindingDB Entry DOI: 10.7270/Q2GQ6W24
					More data for this Ligand-Target Pair
Aurora kinase B (Homo sapiens (Human))	BDBM26295 (CHEMBL214849 | N-(2,3-difluorophenyl)-2-{3-[(7-{3-...) Show SMILES CCCN(CCO)CCCOc1cc2ncnc(Nc3cc(CC(=O)Nc4cccc(F)c4F)n[nH]3)c2cc1OC Show InChI InChI=1S/C28H33F2N7O4/c1-3-8-37(10-11-38)9-5-12-41-24-16-22-19(15-23(24)40-2)28(32-17-31-22)34-25-13-18(35-36-25)14-26(39)33-21-7-4-6-20(29)27(21)30/h4,6-7,13,15-17,38H,3,5,8-12,14H2,1-2H3,(H,33,39)(H2,31,32,34,35,36)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	<1	<-50.9	n/a	n/a	n/a	n/a	n/a	7.5	22
AstraZeneca					Assay Description In vitro kinase assay using recombinant Aurora B bound to INCENP was incubated at room temperature with substrate, and test compounds in the presence...				J Med Chem 50: 2213-24 (2007) Article DOI: 10.1021/jm061335f BindingDB Entry DOI: 10.7270/Q2GQ6W24
					More data for this Ligand-Target Pair
Aurora kinase B (Homo sapiens (Human))	BDBM26296 (CHEMBL216053 | N-(2,3-difluorophenyl)-2-{3-[(7-{3-...) Show SMILES COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)n[nH]3)ncnc2cc1OCCCN(CCO)CC(C)C Show InChI InChI=1S/C29H35F2N7O4/c1-18(2)16-38(9-10-39)8-5-11-42-25-15-23-20(14-24(25)41-3)29(33-17-32-23)35-26-12-19(36-37-26)13-27(40)34-22-7-4-6-21(30)28(22)31/h4,6-7,12,14-15,17-18,39H,5,8-11,13,16H2,1-3H3,(H,34,40)(H2,32,33,35,36,37)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	<1	<-50.9	n/a	n/a	n/a	n/a	n/a	7.5	22
AstraZeneca					Assay Description In vitro kinase assay using recombinant Aurora B bound to INCENP was incubated at room temperature with substrate, and test compounds in the presence...				J Med Chem 50: 2213-24 (2007) Article DOI: 10.1021/jm061335f BindingDB Entry DOI: 10.7270/Q2GQ6W24
					More data for this Ligand-Target Pair
Aurora kinase B (Homo sapiens (Human))	BDBM26308 (4-aminopyrazole quinazoline, 8 | N-(2,3-difluoroph...) Show SMILES OC[C@H]1CCCN1CCCOc1ccc2c(Nc3cnn(CC(=O)Nc4cccc(F)c4F)c3)ncnc2c1 Show InChI InChI=1S/C27H29F2N7O3/c28-22-5-1-6-23(26(22)29)34-25(38)15-36-14-18(13-32-36)33-27-21-8-7-20(12-24(21)30-17-31-27)39-11-3-10-35-9-2-4-19(35)16-37/h1,5-8,12-14,17,19,37H,2-4,9-11,15-16H2,(H,34,38)(H,30,31,33)/t19-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar	PC cid PC sid UniChem Similars	Article PubMed	<1	<-50.9	n/a	n/a	n/a	n/a	n/a	7.5	22
AstraZeneca					Assay Description In vitro kinase assay using recombinant Aurora B bound to INCENP was incubated at room temperature with substrate, and test compounds in the presence...				Bioorg Med Chem Lett 18: 1904-9 (2008) Article DOI: 10.1016/j.bmcl.2008.02.002 BindingDB Entry DOI: 10.7270/Q2BZ64C7
					More data for this Ligand-Target Pair
Aurora kinase B (Homo sapiens (Human))	BDBM26297 (CHEMBL215322 | N-(2,3-difluorophenyl)-2-{3-[(7-{3-...) Show SMILES CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)n[nH]3)ncnc2c1 Show InChI InChI=1S/C26H29F2N7O3/c1-2-35(10-11-36)9-4-12-38-18-7-8-19-22(15-18)29-16-30-26(19)32-23-13-17(33-34-23)14-24(37)31-21-6-3-5-20(27)25(21)28/h3,5-8,13,15-16,36H,2,4,9-12,14H2,1H3,(H,31,37)(H2,29,30,32,33,34)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	<1	<-51.4	n/a	n/a	n/a	n/a	n/a	n/a	25
AstraZeneca					Assay Description In vitro kinase assay using recombinant Aurora B bound to INCENP was incubated at room temperature with substrate, and test compounds in the presence...				J Med Chem 50: 2213-24 (2007) Article DOI: 10.1021/jm061335f BindingDB Entry DOI: 10.7270/Q2GQ6W24
					More data for this Ligand-Target Pair
Aurora kinase B (Homo sapiens (Human))	BDBM26298 (N-(2,3-difluorophenyl)-2-{3-[(7-{3-[(2-hydroxyethy...) Show SMILES CCCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)n[nH]3)ncnc2c1 Show InChI InChI=1S/C27H31F2N7O3/c1-2-9-36(11-12-37)10-4-13-39-19-7-8-20-23(16-19)30-17-31-27(20)33-24-14-18(34-35-24)15-25(38)32-22-6-3-5-21(28)26(22)29/h3,5-8,14,16-17,37H,2,4,9-13,15H2,1H3,(H,32,38)(H2,30,31,33,34,35)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar	PC cid PC sid UniChem Similars	Article PubMed	<1	<-51.4	n/a	n/a	n/a	n/a	n/a	n/a	25
AstraZeneca					Assay Description In vitro kinase assay using recombinant Aurora B bound to INCENP was incubated at room temperature with substrate, and test compounds in the presence...				J Med Chem 50: 2213-24 (2007) Article DOI: 10.1021/jm061335f BindingDB Entry DOI: 10.7270/Q2GQ6W24
					More data for this Ligand-Target Pair
Aurora kinase B (Homo sapiens (Human))	BDBM26299 (N-(2,3-difluorophenyl)-2-{3-[(7-{3-[(2R)-2-(hydrox...) Show SMILES OC[C@H]1CCCN1CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)n[nH]3)ncnc2c1 Show InChI InChI=1S/C27H29F2N7O3/c28-21-5-1-6-22(26(21)29)32-25(38)13-17-12-24(35-34-17)33-27-20-8-7-19(14-23(20)30-16-31-27)39-11-3-10-36-9-2-4-18(36)15-37/h1,5-8,12,14,16,18,37H,2-4,9-11,13,15H2,(H,32,38)(H2,30,31,33,34,35)/t18-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar	PC cid PC sid UniChem Similars	Article PubMed	<1	<-51.4	n/a	n/a	n/a	n/a	n/a	n/a	25
AstraZeneca					Assay Description In vitro kinase assay using recombinant Aurora B bound to INCENP was incubated at room temperature with substrate, and test compounds in the presence...				J Med Chem 50: 2213-24 (2007) Article DOI: 10.1021/jm061335f BindingDB Entry DOI: 10.7270/Q2GQ6W24
					More data for this Ligand-Target Pair
Aurora kinase B (Homo sapiens (Human))	BDBM26300 (2-{3-[(7-{3-[ethyl(2-hydroxyethyl)amino]propoxy}qu...) Show SMILES CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)n[nH]3)ncnc2c1 Show InChI InChI=1S/C26H30FN7O3/c1-2-34(10-11-35)9-4-12-37-21-7-8-22-23(16-21)28-17-29-26(22)31-24-14-20(32-33-24)15-25(36)30-19-6-3-5-18(27)13-19/h3,5-8,13-14,16-17,35H,2,4,9-12,15H2,1H3,(H,30,36)(H2,28,29,31,32,33)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	<1	<-51.4	n/a	n/a	n/a	n/a	n/a	n/a	25
AstraZeneca					Assay Description In vitro kinase assay using recombinant Aurora B bound to INCENP was incubated at room temperature with substrate, and test compounds in the presence...				J Med Chem 50: 2213-24 (2007) Article DOI: 10.1021/jm061335f BindingDB Entry DOI: 10.7270/Q2GQ6W24
					More data for this Ligand-Target Pair
Aurora kinase B (Homo sapiens (Human))	BDBM26301 (N-(3-fluorophenyl)-2-{3-[(7-{3-[(2-hydroxyethyl)(p...) Show SMILES CCCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)n[nH]3)ncnc2c1 Show InChI InChI=1S/C27H32FN7O3/c1-2-9-35(11-12-36)10-4-13-38-22-7-8-23-24(17-22)29-18-30-27(23)32-25-15-21(33-34-25)16-26(37)31-20-6-3-5-19(28)14-20/h3,5-8,14-15,17-18,36H,2,4,9-13,16H2,1H3,(H,31,37)(H2,29,30,32,33,34)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar	PC cid PC sid UniChem Similars	Article PubMed	<1	<-51.4	n/a	n/a	n/a	n/a	n/a	n/a	25
AstraZeneca					Assay Description In vitro kinase assay using recombinant Aurora B bound to INCENP was incubated at room temperature with substrate, and test compounds in the presence...				J Med Chem 50: 2213-24 (2007) Article DOI: 10.1021/jm061335f BindingDB Entry DOI: 10.7270/Q2GQ6W24
					More data for this Ligand-Target Pair
Aurora kinase B (Homo sapiens (Human))	BDBM26302 (N-(3-fluorophenyl)-2-{3-[(7-{3-[(2R)-2-(hydroxymet...) Show SMILES OC[C@H]1CCCN1CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)n[nH]3)ncnc2c1 Show InChI InChI=1S/C27H30FN7O3/c28-18-4-1-5-19(12-18)31-26(37)14-20-13-25(34-33-20)32-27-23-8-7-22(15-24(23)29-17-30-27)38-11-3-10-35-9-2-6-21(35)16-36/h1,4-5,7-8,12-13,15,17,21,36H,2-3,6,9-11,14,16H2,(H,31,37)(H2,29,30,32,33,34)/t21-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar	PC cid PC sid UniChem Similars	Article PubMed	<1	<-51.4	n/a	n/a	n/a	n/a	n/a	n/a	25
AstraZeneca					Assay Description In vitro kinase assay using recombinant Aurora B bound to INCENP was incubated at room temperature with substrate, and test compounds in the presence...				J Med Chem 50: 2213-24 (2007) Article DOI: 10.1021/jm061335f BindingDB Entry DOI: 10.7270/Q2GQ6W24
					More data for this Ligand-Target Pair
Aurora kinase B (Homo sapiens (Human))	BDBM26303 (4-aminopyrazole quinazoline, 3 | N-(2,3-difluoroph...) Show SMILES COc1cc2c(Nc3cnn(CC(=O)Nc4cccc(F)c4F)c3)ncnc2cc1OCCCN1CCC[C@@H]1CO Show InChI InChI=1S/C28H31F2N7O4/c1-40-24-11-20-23(12-25(24)41-10-4-9-36-8-3-5-19(36)16-38)31-17-32-28(20)34-18-13-33-37(14-18)15-26(39)35-22-7-2-6-21(29)27(22)30/h2,6-7,11-14,17,19,38H,3-5,8-10,15-16H2,1H3,(H,35,39)(H,31,32,34)/t19-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar	PC cid PC sid UniChem Similars	Article PubMed	<1	<-50.9	n/a	n/a	n/a	n/a	n/a	7.5	22
AstraZeneca					Assay Description In vitro kinase assay using recombinant Aurora B bound to INCENP was incubated at room temperature with substrate, and test compounds in the presence...				Bioorg Med Chem Lett 18: 1904-9 (2008) Article DOI: 10.1016/j.bmcl.2008.02.002 BindingDB Entry DOI: 10.7270/Q2BZ64C7
					More data for this Ligand-Target Pair
Aurora kinase B (Homo sapiens (Human))	BDBM26304 (4-aminopyrazole quinazoline, 4 | N-(2,3-difluoroph...) Show SMILES CCN(CCO)CCCOc1cc2ncnc(Nc3cnn(CC(=O)Nc4cccc(F)c4F)c3)c2cc1OC Show InChI InChI=1S/C27H31F2N7O4/c1-3-35(9-10-37)8-5-11-40-24-13-22-19(12-23(24)39-2)27(31-17-30-22)33-18-14-32-36(15-18)16-25(38)34-21-7-4-6-20(28)26(21)29/h4,6-7,12-15,17,37H,3,5,8-11,16H2,1-2H3,(H,34,38)(H,30,31,33)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar	PC cid PC sid UniChem Similars	Article PubMed	<1	<-50.9	n/a	n/a	n/a	n/a	n/a	7.5	22
AstraZeneca					Assay Description In vitro kinase assay using recombinant Aurora B bound to INCENP was incubated at room temperature with substrate, and test compounds in the presence...				Bioorg Med Chem Lett 18: 1904-9 (2008) Article DOI: 10.1016/j.bmcl.2008.02.002 BindingDB Entry DOI: 10.7270/Q2BZ64C7
					More data for this Ligand-Target Pair
Aurora kinase B (Homo sapiens (Human))	BDBM26305 (4-aminopyrazole quinazoline, 5 | N-(3-fluorophenyl...) Show SMILES COc1cc2c(Nc3cnn(CC(=O)Nc4cccc(F)c4)c3)ncnc2cc1OCCCN1CCC[C@@H]1CO Show InChI InChI=1S/C28H32FN7O4/c1-39-25-12-23-24(13-26(25)40-10-4-9-35-8-3-7-22(35)17-37)30-18-31-28(23)34-21-14-32-36(15-21)16-27(38)33-20-6-2-5-19(29)11-20/h2,5-6,11-15,18,22,37H,3-4,7-10,16-17H2,1H3,(H,33,38)(H,30,31,34)/t22-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar	PC cid PC sid UniChem Similars	Article PubMed	1	-50.9	n/a	n/a	n/a	n/a	n/a	7.5	22
AstraZeneca					Assay Description In vitro kinase assay using recombinant Aurora B bound to INCENP was incubated at room temperature with substrate, and test compounds in the presence...				Bioorg Med Chem Lett 18: 1904-9 (2008) Article DOI: 10.1016/j.bmcl.2008.02.002 BindingDB Entry DOI: 10.7270/Q2BZ64C7
					More data for this Ligand-Target Pair
Aurora kinase B (Homo sapiens (Human))	BDBM26306 (2-{4-[(7-{3-[ethyl(2-hydroxyethyl)amino]propoxy}-6...) Show SMILES CCN(CCO)CCCOc1cc2ncnc(Nc3cnn(CC(=O)Nc4cccc(F)c4)c3)c2cc1OC Show InChI InChI=1S/C27H32FN7O4/c1-3-34(9-10-36)8-5-11-39-25-14-23-22(13-24(25)38-2)27(30-18-29-23)33-21-15-31-35(16-21)17-26(37)32-20-7-4-6-19(28)12-20/h4,6-7,12-16,18,36H,3,5,8-11,17H2,1-2H3,(H,32,37)(H,29,30,33)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar	PC cid PC sid UniChem Similars	Article PubMed	1	-50.9	n/a	n/a	n/a	n/a	n/a	7.5	22
AstraZeneca					Assay Description In vitro kinase assay using recombinant Aurora B bound to INCENP was incubated at room temperature with substrate, and test compounds in the presence...				Bioorg Med Chem Lett 18: 1904-9 (2008) Article DOI: 10.1016/j.bmcl.2008.02.002 BindingDB Entry DOI: 10.7270/Q2BZ64C7
					More data for this Ligand-Target Pair
Aurora kinase B (Homo sapiens (Human))	BDBM26277 (N-(3,5-difluorophenyl)-2-{3-[(7-{3-[4-(hydroxymeth...) Show SMILES COc1cc2c(Nc3cc(CC(=O)Nc4cc(F)cc(F)c4)n[nH]3)ncnc2cc1OCCCN1CCC(CO)CC1 Show InChI InChI=1S/C29H33F2N7O4/c1-41-25-14-23-24(15-26(25)42-8-2-5-38-6-3-18(16-39)4-7-38)32-17-33-29(23)35-27-12-22(36-37-27)13-28(40)34-21-10-19(30)9-20(31)11-21/h9-12,14-15,17-18,39H,2-8,13,16H2,1H3,(H,34,40)(H2,32,33,35,36,37)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar	PC cid PC sid UniChem Similars	Article PubMed	1	-50.9	n/a	n/a	n/a	n/a	n/a	7.5	22
AstraZeneca					Assay Description In vitro kinase assay using recombinant Aurora B bound to INCENP was incubated at room temperature with substrate, and test compounds in the presence...				J Med Chem 50: 2213-24 (2007) Article DOI: 10.1021/jm061335f BindingDB Entry DOI: 10.7270/Q2GQ6W24
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50116078 (3,5-Dichloro-N-[3-(3,4-dichloro-phenyl)-2-methoxyi...) Show SMILES CNC(=O)CC1CCCN(C2CCN(CC[C@@H](\C(CN(C)C(=O)c3cc(Cl)cc(Cl)c3)=N\OC)c3ccc(Cl)c(Cl)c3)CC2)C1=O Show InChI InChI=1S/C33H41Cl4N5O4/c1-38-31(43)18-22-5-4-11-42(33(22)45)26-8-12-41(13-9-26)14-10-27(21-6-7-28(36)29(37)17-21)30(39-46-3)20-40(2)32(44)23-15-24(34)19-25(35)16-23/h6-7,15-17,19,22,26-27H,4-5,8-14,18,20H2,1-3H3,(H,38,43)/b39-30+/t22?,27-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by PDSP Ki Database									Eur J Pharmacol 450: 191-202 (2002) Article DOI: 10.1016/s0014-2999(02)02124-6 BindingDB Entry DOI: 10.7270/Q2862F1R
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50108680 (CHEMBL3596517) Show SMILES COc1cccc2c3nc(CN4CCN(C[C@H]4C)c4sc(C)nc4C)nn3c(N)nc12 Show InChI InChI=1S/C21H26N8OS/c1-12-10-28(20-13(2)23-14(3)31-20)9-8-27(12)11-17-24-19-15-6-5-7-16(30-4)18(15)25-21(22)29(19)26-17/h5-7,12H,8-11H2,1-4H3,(H2,22,25)/t12-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human adenosine A2A receptor				Bioorg Med Chem Lett 25: 2958-62 (2015) Article DOI: 10.1016/j.bmcl.2015.05.036 BindingDB Entry DOI: 10.7270/Q23F4RFG
					More data for this Ligand-Target Pair
Neuromedin-K receptor (Homo sapiens (Human))	BDBM50051290 (CHEMBL299377 | N-(1-{3-[1-Benzoyl-3-(3,4-dichloro-...) Show SMILES CN(C(C)=O)C1(CCN(CCCC2(CCCN(C2)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1)c1ccccc1 Show InChI InChI=1S/C35H41Cl2N3O2/c1-27(41)38(2)35(29-13-7-4-8-14-29)19-23-39(24-20-35)21-9-17-34(30-15-16-31(36)32(37)25-30)18-10-22-40(26-34)33(42)28-11-5-3-6-12-28/h3-8,11-16,25H,9-10,17-24,26H2,1-2H3	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by PDSP Ki Database									Eur J Pharmacol 450: 191-202 (2002) Article DOI: 10.1016/s0014-2999(02)02124-6 BindingDB Entry DOI: 10.7270/Q2862F1R
					More data for this Ligand-Target Pair
Aurora kinase B (Homo sapiens (Human))	BDBM26293 (CHEMBL217804 | N-(3-fluorophenyl)-2-{3-[(7-{3-[(2-...) Show SMILES CCCN(CCO)CCCOc1cc2ncnc(Nc3cc(CC(=O)Nc4cccc(F)c4)n[nH]3)c2cc1OC Show InChI InChI=1S/C28H34FN7O4/c1-3-8-36(10-11-37)9-5-12-40-25-17-23-22(16-24(25)39-2)28(31-18-30-23)33-26-14-21(34-35-26)15-27(38)32-20-7-4-6-19(29)13-20/h4,6-7,13-14,16-18,37H,3,5,8-12,15H2,1-2H3,(H,32,38)(H2,30,31,33,34,35)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2	-49.2	n/a	n/a	n/a	n/a	n/a	7.5	22
AstraZeneca					Assay Description In vitro kinase assay using recombinant Aurora B bound to INCENP was incubated at room temperature with substrate, and test compounds in the presence...				J Med Chem 50: 2213-24 (2007) Article DOI: 10.1021/jm061335f BindingDB Entry DOI: 10.7270/Q2GQ6W24
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor (RAT)	BDBM50197275 (CHEMBL246023 | N-(2-(4-fluorophenyl)-2-methylpropy...) Show SMILES CC(C)(CNC(=O)c1cnc2ccccc2n1)c1ccc(F)cc1 Show InChI InChI=1S/C19H18FN3O/c1-19(2,13-7-9-14(20)10-8-13)12-22-18(24)17-11-21-15-5-3-4-6-16(15)23-17/h3-11H,12H2,1-2H3,(H,22,24)	PDB Reactome pathway UniProtKB/SwissProt GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc Curated by ChEMBL					Assay Description Antagonist activity at rat mGluR1a expressed in CHO cells assessed as increase in calcium internalisation by FLIPR assay				Bioorg Med Chem Lett 17: 486-90 (2007) Article DOI: 10.1016/j.bmcl.2006.10.015 BindingDB Entry DOI: 10.7270/Q2VX0G5Q
					More data for this Ligand-Target Pair
Aurora kinase B (Homo sapiens (Human))	BDBM26274 (CHEMBL216769 | N-(3-fluorophenyl)-2-{3-[(7-{3-[4-(...) Show SMILES COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)n[nH]3)ncnc2cc1OCCCN1CCC(CO)CC1 Show InChI InChI=1S/C29H34FN7O4/c1-40-25-15-23-24(16-26(25)41-11-3-8-37-9-6-19(17-38)7-10-37)31-18-32-29(23)34-27-13-22(35-36-27)14-28(39)33-21-5-2-4-20(30)12-21/h2,4-5,12-13,15-16,18-19,38H,3,6-11,14,17H2,1H3,(H,33,39)(H2,31,32,34,35,36)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2	-49.2	n/a	n/a	n/a	n/a	n/a	7.5	22
AstraZeneca					Assay Description In vitro kinase assay using recombinant Aurora B bound to INCENP was incubated at room temperature with substrate, and test compounds in the presence...				J Med Chem 50: 2213-24 (2007) Article DOI: 10.1021/jm061335f BindingDB Entry DOI: 10.7270/Q2GQ6W24
					More data for this Ligand-Target Pair
Aurora kinase B (Homo sapiens (Human))	BDBM26276 (N-(2,3-difluorophenyl)-2-{3-[(7-{3-[4-(hydroxymeth...) Show SMILES COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)n[nH]3)ncnc2cc1OCCCN1CCC(CO)CC1 Show InChI InChI=1S/C29H33F2N7O4/c1-41-24-14-20-23(15-25(24)42-11-3-8-38-9-6-18(16-39)7-10-38)32-17-33-29(20)35-26-12-19(36-37-26)13-27(40)34-22-5-2-4-21(30)28(22)31/h2,4-5,12,14-15,17-18,39H,3,6-11,13,16H2,1H3,(H,34,40)(H2,32,33,35,36,37)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar	PC cid PC sid UniChem Similars	Article PubMed	2	-49.2	n/a	n/a	n/a	n/a	n/a	7.5	22
AstraZeneca					Assay Description In vitro kinase assay using recombinant Aurora B bound to INCENP was incubated at room temperature with substrate, and test compounds in the presence...				J Med Chem 50: 2213-24 (2007) Article DOI: 10.1021/jm061335f BindingDB Entry DOI: 10.7270/Q2GQ6W24
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor (RAT)	BDBM50197248 (CHEMBL246244 | N-(2-methyl-2-phenylpropyl)-5,6,7,8...) Show SMILES CC(C)(CNC(=O)c1cnc2CCCCc2n1)c1ccccc1 Show InChI InChI=1S/C19H23N3O/c1-19(2,14-8-4-3-5-9-14)13-21-18(23)17-12-20-15-10-6-7-11-16(15)22-17/h3-5,8-9,12H,6-7,10-11,13H2,1-2H3,(H,21,23)	PDB Reactome pathway UniProtKB/SwissProt GoogleScholar	CHEMBL PC cid PC sid UniChem	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc Curated by ChEMBL					Assay Description Antagonist activity at rat mGluR1a expressed in CHO cells assessed as increase in calcium internalisation by FLIPR assay				Bioorg Med Chem Lett 17: 486-90 (2007) Article DOI: 10.1016/j.bmcl.2006.10.015 BindingDB Entry DOI: 10.7270/Q2VX0G5Q
					More data for this Ligand-Target Pair
CDK2/CycE (Homo sapiens (Human))	BDBM8061 (2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 32 | 4...) Show SMILES Cc1nc(N)sc1-c1ccnc(Nc2cccc(c2)N(=O)=O)n1 Show InChI InChI=1S/C14H12N6O2S/c1-8-12(23-13(15)17-8)11-5-6-16-14(19-11)18-9-3-2-4-10(7-9)20(21)22/h2-7H,1H3,(H2,15,17)(H,16,18,19)	PDB Reactome pathway UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar	KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	2	-50.5	n/a	n/a	n/a	n/a	n/a	n/a	30
Cyclacel Limited					Assay Description In vitro kinase assay using purified enzyme, was incubated at 30 °C with substrate, and test compounds in the presence of 100 uM ATP/ [gamma-32P...				J Med Chem 47: 1662-75 (2004) Article DOI: 10.1021/jm0309957 BindingDB Entry DOI: 10.7270/Q2H993DD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50365854 (CHEMBL1957842) Show SMILES CC[C@]1([C@H]2CN(CC(O)Cc3ccccc3)C[C@@H]12)c1cccc(NS(C)(=O)=O)c1 Show InChI InChI=1S/C23H30N2O3S/c1-3-23(18-10-7-11-19(13-18)24-29(2,27)28)21-15-25(16-22(21)23)14-20(26)12-17-8-5-4-6-9-17/h4-11,13,20-22,24,26H,3,12,14-16H2,1-2H3/t20?,21-,22+,23+	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc Curated by ChEMBL					Assay Description Antagonist activity at human mu opioid receptor by GTP-gamma S binding assay				Bioorg Med Chem Lett 22: 2200-3 (2012) Article DOI: 10.1016/j.bmcl.2012.01.099 BindingDB Entry DOI: 10.7270/Q2M90958
					More data for this Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2) (Homo sapiens (Human))	BDBM2579 ((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...) Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar	Purchase CHEBI CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	2.90	-48.2	n/a	n/a	n/a	n/a	n/a	7.4	22
GlaxoSmithKline					Assay Description In vitro CDK enzymatic assay using purified CDK mixed with cyclin A, was incubated with substrate, and test compounds in the presence of 1.4 uM ATP/ ...				J Biol Chem 277: 46609-15 (2002) Article DOI: 10.1074/jbc.M201233200 BindingDB Entry DOI: 10.7270/Q2D798PF
					More data for this Ligand-Target Pair				3D Structure (docked)
Metabotropic glutamate receptor (RAT)	BDBM50197249 (CHEMBL245819 | N-(2-methyl-2-phenylpropyl)quinoxal...) Show SMILES CC(C)(CNC(=O)c1cnc2ccccc2n1)c1ccccc1 Show InChI InChI=1S/C19H19N3O/c1-19(2,14-8-4-3-5-9-14)13-21-18(23)17-12-20-15-10-6-7-11-16(15)22-17/h3-12H,13H2,1-2H3,(H,21,23)	PDB Reactome pathway UniProtKB/SwissProt GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc Curated by ChEMBL					Assay Description Antagonist activity at rat mGluR1a expressed in CHO cells assessed as increase in calcium internalisation by FLIPR assay				Bioorg Med Chem Lett 17: 486-90 (2007) Article DOI: 10.1016/j.bmcl.2006.10.015 BindingDB Entry DOI: 10.7270/Q2VX0G5Q
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor (RAT)	BDBM50197254 (CHEMBL246250 | N-((1r,4r)-4-methylcyclohexyl)-5-(p...) Show SMILES C[C@H]1CC[C@@H](CC1)NC(=O)c1cnc(cn1)N1CCCCC1 Show InChI InChI=1S/C17H26N4O/c1-13-5-7-14(8-6-13)20-17(22)15-11-19-16(12-18-15)21-9-3-2-4-10-21/h11-14H,2-10H2,1H3,(H,20,22)/t13-,14-	PDB Reactome pathway UniProtKB/SwissProt GoogleScholar	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc Curated by ChEMBL					Assay Description Antagonist activity at rat mGluR1a expressed in CHO cells assessed as increase in calcium internalisation by FLIPR assay				Bioorg Med Chem Lett 17: 486-90 (2007) Article DOI: 10.1016/j.bmcl.2006.10.015 BindingDB Entry DOI: 10.7270/Q2VX0G5Q
					More data for this Ligand-Target Pair

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