Compile Data Set for Download or QSAR

Found 322 hits with Last Name = 'mcmenamin' and Initial = 'r'   

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
Platelet-activating factor acetylhydrolase (Homo sapiens (Human))	BDBM50125265 (CHEMBL204021 | N-(2-Diethylamino-ethyl)-2-[2-(4-fl...) Show SMILES CCN(CC)CCN(Cc1ccc(cc1)-c1ccc(cc1)C(F)(F)F)C(=O)Cn1c2CCCc2c(=O)nc1SCc1ccc(F)cc1 Show InChI InChI=1S/C36H38F4N4O2S/c1-3-42(4-2)20-21-43(22-25-8-12-27(13-9-25)28-14-16-29(17-15-28)36(38,39)40)33(45)23-44-32-7-5-6-31(32)34(46)41-35(44)47-24-26-10-18-30(37)19-11-26/h8-19H,3-7,20-24H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	0.0350	n/a	n/a	n/a	n/a	n/a	n/a
Astex Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of Lp-PLA2 in whole human plasma pre-incubated for 15 mins before 2-thio-PAF substrate addition				J Med Chem 59: 10738-10749 (2016) Article DOI: 10.1021/acs.jmedchem.6b01427 BindingDB Entry DOI: 10.7270/Q27946ND
					More data for this Ligand-Target Pair				3D Structure (crystal)
Platelet-activating factor acetylhydrolase (Homo sapiens (Human))	BDBM50125265 (CHEMBL204021 | N-(2-Diethylamino-ethyl)-2-[2-(4-fl...) Show SMILES CCN(CC)CCN(Cc1ccc(cc1)-c1ccc(cc1)C(F)(F)F)C(=O)Cn1c2CCCc2c(=O)nc1SCc1ccc(F)cc1 Show InChI InChI=1S/C36H38F4N4O2S/c1-3-42(4-2)20-21-43(22-25-8-12-27(13-9-25)28-14-16-29(17-15-28)36(38,39)40)33(45)23-44-32-7-5-6-31(32)34(46)41-35(44)47-24-26-10-18-30(37)19-11-26/h8-19H,3-7,20-24H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	0.0490	n/a	n/a	n/a	n/a	n/a	n/a
Astex Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of recombinant human Lp-PLA2 pre-incubated for 30 mins before PED6 fluorogenic substrate				J Med Chem 59: 10738-10749 (2016) Article DOI: 10.1021/acs.jmedchem.6b01427 BindingDB Entry DOI: 10.7270/Q27946ND
					More data for this Ligand-Target Pair				3D Structure (crystal)
Platelet-activating factor acetylhydrolase (Homo sapiens (Human))	BDBM50125265 (CHEMBL204021 | N-(2-Diethylamino-ethyl)-2-[2-(4-fl...) Show SMILES CCN(CC)CCN(Cc1ccc(cc1)-c1ccc(cc1)C(F)(F)F)C(=O)Cn1c2CCCc2c(=O)nc1SCc1ccc(F)cc1 Show InChI InChI=1S/C36H38F4N4O2S/c1-3-42(4-2)20-21-43(22-25-8-12-27(13-9-25)28-14-16-29(17-15-28)36(38,39)40)33(45)23-44-32-7-5-6-31(32)34(46)41-35(44)47-24-26-10-18-30(37)19-11-26/h8-19H,3-7,20-24H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	0.0490	n/a	n/a	n/a	n/a	n/a	n/a
Astex Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of human recombinant Lp-PLA2 using 2-thio-PAF as substrate after 20 mins by CPM-based fluorescence assay				J Med Chem 59: 5356-67 (2016) Article DOI: 10.1021/acs.jmedchem.6b00212 BindingDB Entry DOI: 10.7270/Q2Z60R0G
					More data for this Ligand-Target Pair				3D Structure (crystal)
Platelet-activating factor acetylhydrolase (Homo sapiens (Human))	BDBM50125265 (CHEMBL204021 | N-(2-Diethylamino-ethyl)-2-[2-(4-fl...) Show SMILES CCN(CC)CCN(Cc1ccc(cc1)-c1ccc(cc1)C(F)(F)F)C(=O)Cn1c2CCCc2c(=O)nc1SCc1ccc(F)cc1 Show InChI InChI=1S/C36H38F4N4O2S/c1-3-42(4-2)20-21-43(22-25-8-12-27(13-9-25)28-14-16-29(17-15-28)36(38,39)40)33(45)23-44-32-7-5-6-31(32)34(46)41-35(44)47-24-26-10-18-30(37)19-11-26/h8-19H,3-7,20-24H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	0.0490	n/a	n/a	n/a	n/a	n/a	n/a
Astex Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of recombinant human Lp-PLA2 incubated for 20 mins by Thio-PAF assay				J Med Chem 59: 10738-10749 (2016) Article DOI: 10.1021/acs.jmedchem.6b01427 BindingDB Entry DOI: 10.7270/Q27946ND
					More data for this Ligand-Target Pair				3D Structure (crystal)
Platelet-activating factor acetylhydrolase (Homo sapiens (Human))	BDBM50182422 (CHEMBL3818650) Show SMILES COC(CO)Cn1ccc(Nc2cc(c(C)cc2OCCN)-c2ccccc2C)n1 Show InChI InChI=1S/C23H30N4O3/c1-16-6-4-5-7-19(16)20-13-21(22(12-17(20)2)30-11-9-24)25-23-8-10-27(26-23)14-18(15-28)29-3/h4-8,10,12-13,18,28H,9,11,14-15,24H2,1-3H3,(H,25,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
Astex Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of human recombinant Lp-PLA2 using 2-thio-PAF as substrate after 20 mins by CPM-based fluorescence assay				J Med Chem 59: 5356-67 (2016) Article DOI: 10.1021/acs.jmedchem.6b00212 BindingDB Entry DOI: 10.7270/Q2Z60R0G
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aurora kinase A (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 AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	1.40	n/a	n/a	n/a	n/a	7.0	22
Astex					Assay Description Assays for Aurora kinase was performed in a DELFIA format. Aurora enzyme was incubated with test compound and cross-tide substrate in the reaction bu...				J Med Chem 52: 379-88 (2009) Article DOI: 10.1021/jm800984v BindingDB Entry DOI: 10.7270/Q2P55KT7
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aurora kinase A (Homo sapiens (Human))	BDBM27083 (1-(2,6-difluorophenyl)-3-{3-[5-(morpholin-4-ylmeth...) Show SMILES Fc1cccc(F)c1NC(=O)Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1 Show InChI InChI=1S/C22H21F2N7O2/c23-14-2-1-3-15(24)19(14)29-22(32)28-18-11-25-30-20(18)21-26-16-5-4-13(10-17(16)27-21)12-31-6-8-33-9-7-31/h1-5,10-11H,6-9,12H2,(H,25,30)(H,26,27)(H2,28,29,32)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.5	n/a	n/a	n/a	n/a	7.0	22
Astex					Assay Description Assays for Aurora kinase was performed in a DELFIA format. Aurora enzyme was incubated with test compound and cross-tide substrate in the reaction bu...				J Med Chem 52: 379-88 (2009) Article DOI: 10.1021/jm800984v BindingDB Entry DOI: 10.7270/Q2P55KT7
					More data for this Ligand-Target Pair				3D Structure (docked)
Platelet-activating factor acetylhydrolase (Homo sapiens (Human))	BDBM50182421 (CHEMBL3817896) Show SMILES COC(CO)Cc1csc(Nc2cc(c(C)cc2OCCN)-c2ccccc2C)n1 Show InChI InChI=1S/C23H29N3O3S/c1-15-6-4-5-7-19(15)20-12-21(22(10-16(20)2)29-9-8-24)26-23-25-17(14-30-23)11-18(13-27)28-3/h4-7,10,12,14,18,27H,8-9,11,13,24H2,1-3H3,(H,25,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.40	n/a	n/a	n/a	n/a	n/a	n/a
Astex Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of human recombinant Lp-PLA2 using 2-thio-PAF as substrate after 20 mins by CPM-based fluorescence assay				J Med Chem 59: 5356-67 (2016) Article DOI: 10.1021/acs.jmedchem.6b00212 BindingDB Entry DOI: 10.7270/Q2Z60R0G
					More data for this Ligand-Target Pair
Aurora kinase B (Homo sapiens (Human))	BDBM27083 (1-(2,6-difluorophenyl)-3-{3-[5-(morpholin-4-ylmeth...) Show SMILES Fc1cccc(F)c1NC(=O)Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1 Show InChI InChI=1S/C22H21F2N7O2/c23-14-2-1-3-15(24)19(14)29-22(32)28-18-11-25-30-20(18)21-26-16-5-4-13(10-17(16)27-21)12-31-6-8-33-9-7-31/h1-5,10-11H,6-9,12H2,(H,25,30)(H,26,27)(H2,28,29,32)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.60	n/a	n/a	n/a	n/a	8.5	22
Astex					Assay Description Assays for Aurora kinase was performed in a DELFIA format. Aurora enzyme was incubated with test compound and cross-tide substrate in the reaction bu...				J Med Chem 52: 379-88 (2009) Article DOI: 10.1021/jm800984v BindingDB Entry DOI: 10.7270/Q2P55KT7
					More data for this Ligand-Target Pair
Aurora kinase A (Homo sapiens (Human))	BDBM27082 (1-(2-fluorophenyl)-3-{3-[5-(morpholin-4-ylmethyl)-...) Show SMILES Fc1ccccc1NC(=O)Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1 Show InChI InChI=1S/C22H22FN7O2/c23-15-3-1-2-4-16(15)27-22(31)28-19-12-24-29-20(19)21-25-17-6-5-14(11-18(17)26-21)13-30-7-9-32-10-8-30/h1-6,11-12H,7-10,13H2,(H,24,29)(H,25,26)(H2,27,28,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.80	n/a	n/a	n/a	n/a	7.0	22
Astex					Assay Description Assays for Aurora kinase was performed in a DELFIA format. Aurora enzyme was incubated with test compound and cross-tide substrate in the reaction bu...				J Med Chem 52: 379-88 (2009) Article DOI: 10.1021/jm800984v BindingDB Entry DOI: 10.7270/Q2P55KT7
					More data for this Ligand-Target Pair				3D Structure (docked)
Cyclin-A2/Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM24644 (4-N-(2,6-difluorobenzene)-3-N-(4-fluorophenyl)-1H-...) Show SMILES Fc1ccc(NC(=O)c2[nH]ncc2NC(=O)c2c(F)cccc2F)cc1 Show InChI InChI=1S/C17H11F3N4O2/c18-9-4-6-10(7-5-9)22-17(26)15-13(8-21-24-15)23-16(25)14-11(19)2-1-3-12(14)20/h1-8H,(H,21,24)(H,22,26)(H,23,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	7.2	22
Astex					Assay Description CDK2/cyclin A activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1....				J Med Chem 51: 4986-99 (2008) Article DOI: 10.1021/jm800382h BindingDB Entry DOI: 10.7270/Q24X563W
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aurora kinase A (Homo sapiens (Human))	BDBM27079 (N-{3-[5-(morpholin-4-ylmethyl)-1H-1,3-benzodiazol-...) Show SMILES O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)c1ccccc1 Show InChI InChI=1S/C22H22N6O2/c29-22(16-4-2-1-3-5-16)26-19-13-23-27-20(19)21-24-17-7-6-15(12-18(17)25-21)14-28-8-10-30-11-9-28/h1-7,12-13H,8-11,14H2,(H,23,27)(H,24,25)(H,26,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.5	n/a	n/a	n/a	n/a	7.0	22
Astex					Assay Description Assays for Aurora kinase was performed in a DELFIA format. Aurora enzyme was incubated with test compound and cross-tide substrate in the reaction bu...				J Med Chem 52: 379-88 (2009) Article DOI: 10.1021/jm800984v BindingDB Entry DOI: 10.7270/Q2P55KT7
					More data for this Ligand-Target Pair				3D Structure (docked)
Platelet-activating factor acetylhydrolase (Homo sapiens (Human))	BDBM50182420 (CHEMBL3819600) Show SMILES COC(CO)Cc1csc(Nc2cc(c(C)cc2OC)-c2ccccc2C)n1 Show InChI InChI=1S/C22H26N2O3S/c1-14-7-5-6-8-18(14)19-11-20(21(27-4)9-15(19)2)24-22-23-16(13-28-22)10-17(12-25)26-3/h5-9,11,13,17,25H,10,12H2,1-4H3,(H,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	3.60	n/a	n/a	n/a	n/a	n/a	n/a
Astex Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of human recombinant Lp-PLA2 using 2-thio-PAF as substrate after 20 mins by CPM-based fluorescence assay				J Med Chem 59: 5356-67 (2016) Article DOI: 10.1021/acs.jmedchem.6b00212 BindingDB Entry DOI: 10.7270/Q2Z60R0G
					More data for this Ligand-Target Pair
Aurora kinase B (Homo sapiens (Human))	BDBM27084 (1-cyclohexyl-3-{3-[5-(morpholin-4-ylmethyl)-1H-1,3...) Show SMILES O=C(NC1CCCCC1)Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1 Show InChI InChI=1S/C22H29N7O2/c30-22(24-16-4-2-1-3-5-16)27-19-13-23-28-20(19)21-25-17-7-6-15(12-18(17)26-21)14-29-8-10-31-11-9-29/h6-7,12-13,16H,1-5,8-11,14H2,(H,23,28)(H,25,26)(H2,24,27,30)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	5.20	n/a	n/a	n/a	n/a	8.5	22
Astex					Assay Description Assays for Aurora kinase was performed in a DELFIA format. Aurora enzyme was incubated with test compound and cross-tide substrate in the reaction bu...				J Med Chem 52: 379-88 (2009) Article DOI: 10.1021/jm800984v BindingDB Entry DOI: 10.7270/Q2P55KT7
					More data for this Ligand-Target Pair
Aurora kinase A (Homo sapiens (Human))	BDBM27084 (1-cyclohexyl-3-{3-[5-(morpholin-4-ylmethyl)-1H-1,3...) Show SMILES O=C(NC1CCCCC1)Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1 Show InChI InChI=1S/C22H29N7O2/c30-22(24-16-4-2-1-3-5-16)27-19-13-23-28-20(19)21-25-17-7-6-15(12-18(17)26-21)14-29-8-10-31-11-9-29/h6-7,12-13,16H,1-5,8-11,14H2,(H,23,28)(H,25,26)(H2,24,27,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	5.70	n/a	n/a	n/a	n/a	7.0	22
Astex					Assay Description Assays for Aurora kinase was performed in a DELFIA format. Aurora enzyme was incubated with test compound and cross-tide substrate in the reaction bu...				J Med Chem 52: 379-88 (2009) Article DOI: 10.1021/jm800984v BindingDB Entry DOI: 10.7270/Q2P55KT7
					More data for this Ligand-Target Pair				3D Structure (docked)
Aurora kinase A (Homo sapiens (Human))	BDBM27078 (N-[3-(1H-1,3-benzodiazol-2-yl)-1H-pyrazol-4-yl]ben...) Show SMILES O=C(Nc1c[nH]nc1-c1nc2ccccc2[nH]1)c1ccccc1 Show InChI InChI=1S/C17H13N5O/c23-17(11-6-2-1-3-7-11)21-14-10-18-22-15(14)16-19-12-8-4-5-9-13(12)20-16/h1-10H,(H,18,22)(H,19,20)(H,21,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	5.90	n/a	n/a	n/a	n/a	7.0	22
Astex					Assay Description Assays for Aurora kinase was performed in a DELFIA format. Aurora enzyme was incubated with test compound and cross-tide substrate in the reaction bu...				J Med Chem 52: 379-88 (2009) Article DOI: 10.1021/jm800984v BindingDB Entry DOI: 10.7270/Q2P55KT7
					More data for this Ligand-Target Pair				3D Structure (crystal)
Maternal embryonic leucine zipper kinase (Homo sapiens (Human))	BDBM50043378 (CHEMBL3355064) Show SMILES FC(F)(F)c1cc(OCC#Cc2ccc3ccncc3c2)ccc1CN1CCNCC1 Show InChI InChI=1S/C24H22F3N3O/c25-24(26,27)23-15-22(6-5-20(23)17-30-11-9-28-10-12-30)31-13-1-2-18-3-4-19-7-8-29-16-21(19)14-18/h3-8,14-16,28H,9-13,17H2	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.60	n/a	n/a	n/a	n/a	n/a	n/a
Astex Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of MELK (unknown origin) using KKLNRTLSFAEPG substrate by Millipore/scintillation counting analysis				ACS Med Chem Lett 6: 31-6 (2015) Article DOI: 10.1021/ml5001273 BindingDB Entry DOI: 10.7270/Q26111XQ
					More data for this Ligand-Target Pair
Platelet-activating factor acetylhydrolase (Homo sapiens (Human))	BDBM50182419 (CHEMBL3819444) Show SMILES COC(CO)Cc1csc(Nc2ccc(C)c(c2)-c2ccccc2C)n1 Show InChI InChI=1S/C21H24N2O2S/c1-14-6-4-5-7-19(14)20-11-16(9-8-15(20)2)22-21-23-17(13-26-21)10-18(12-24)25-3/h4-9,11,13,18,24H,10,12H2,1-3H3,(H,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	9.5	n/a	n/a	n/a	n/a	n/a	n/a
Astex Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of human recombinant Lp-PLA2 using 2-thio-PAF as substrate after 20 mins by CPM-based fluorescence assay				J Med Chem 59: 5356-67 (2016) Article DOI: 10.1021/acs.jmedchem.6b00212 BindingDB Entry DOI: 10.7270/Q2Z60R0G
					More data for this Ligand-Target Pair
Aurora kinase A (Homo sapiens (Human))	BDBM27080 (4-fluoro-N-{3-[5-(morpholin-4-ylmethyl)-1H-1,3-ben...) Show SMILES Fc1ccc(cc1)C(=O)Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1 Show InChI InChI=1S/C22H21FN6O2/c23-16-4-2-15(3-5-16)22(30)27-19-12-24-28-20(19)21-25-17-6-1-14(11-18(17)26-21)13-29-7-9-31-10-8-29/h1-6,11-12H,7-10,13H2,(H,24,28)(H,25,26)(H,27,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	7.0	22
Astex					Assay Description Assays for Aurora kinase was performed in a DELFIA format. Aurora enzyme was incubated with test compound and cross-tide substrate in the reaction bu...				J Med Chem 52: 379-88 (2009) Article DOI: 10.1021/jm800984v BindingDB Entry DOI: 10.7270/Q2P55KT7
					More data for this Ligand-Target Pair				3D Structure (docked)
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1 (Homo sapiens (Human))	BDBM24644 (4-N-(2,6-difluorobenzene)-3-N-(4-fluorophenyl)-1H-...) Show SMILES Fc1ccc(NC(=O)c2[nH]ncc2NC(=O)c2c(F)cccc2F)cc1 Show InChI InChI=1S/C17H11F3N4O2/c18-9-4-6-10(7-5-9)22-17(26)15-13(8-21-24-15)23-16(25)14-11(19)2-1-3-12(14)20/h1-8H,(H,21,24)(H,22,26)(H,23,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Astex					Assay Description CDK1/cyclin B activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1....				J Med Chem 51: 4986-99 (2008) Article DOI: 10.1021/jm800382h BindingDB Entry DOI: 10.7270/Q24X563W
					More data for this Ligand-Target Pair				3D Structure (crystal)
Kelch-like ECH-associated protein 1 (Homo sapiens (Human))	BDBM304727 (3-(7-methoxy-1-methyl-1H-benzo[d][1,2,3]triazol-5-...) Show SMILES COc1cc(cc2nnn(C)c12)C(CC(O)=O)c1ccc(C)c(CN2C[C@@H](C)Oc3ccccc3S2(=O)=O)c1 |r| Show InChI InChI=1S/C28H30N4O6S/c1-17-9-10-19(22(14-27(33)34)20-12-23-28(25(13-20)37-4)31(3)30-29-23)11-21(17)16-32-15-18(2)38-24-7-5-6-8-26(24)39(32,35)36/h5-13,18,22H,14-16H2,1-4H3,(H,33,34)/t18-,22?/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Astex Pharmaceuticals Curated by ChEMBL					Assay Description Displacement of 5'-TAMRA-labelled NRF2 peptide from human N-terminal His6-tagged KEAP1 Kelch domain (321 to 609 residues) expressed in baculovirus in...				J Med Chem 62: 4683-4702 (2019) Article DOI: 10.1021/acs.jmedchem.9b00279 BindingDB Entry DOI: 10.7270/Q2PK0KKB
					More data for this Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret (Homo sapiens (Human))	BDBM50043380 (CHEMBL3355065) Show SMILES CNc1cc2ccc(cc2cn1)C#CCOc1ccc(CN2CCNCC2)c(c1)C(F)(F)F Show InChI InChI=1S/C25H25F3N4O/c1-29-24-14-19-5-4-18(13-21(19)16-31-24)3-2-12-33-22-7-6-20(23(15-22)25(26,27)28)17-32-10-8-30-9-11-32/h4-7,13-16,30H,8-12,17H2,1H3,(H,29,31)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Astex Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of RET (unknown origin)				ACS Med Chem Lett 6: 31-6 (2015) Article DOI: 10.1021/ml5001273 BindingDB Entry DOI: 10.7270/Q26111XQ
					More data for this Ligand-Target Pair
Aurora kinase B (Homo sapiens (Human))	BDBM27086 (3-{3-[5-(morpholin-4-ylmethyl)-1H-1,3-benzodiazol-...) Show SMILES O=C(NC1CCOCC1)Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1 Show InChI InChI=1S/C21H27N7O3/c29-21(23-15-3-7-30-8-4-15)26-18-12-22-27-19(18)20-24-16-2-1-14(11-17(16)25-20)13-28-5-9-31-10-6-28/h1-2,11-12,15H,3-10,13H2,(H,22,27)(H,24,25)(H2,23,26,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	8.5	22
Astex					Assay Description Assays for Aurora kinase was performed in a DELFIA format. Aurora enzyme was incubated with test compound and cross-tide substrate in the reaction bu...				J Med Chem 52: 379-88 (2009) Article DOI: 10.1021/jm800984v BindingDB Entry DOI: 10.7270/Q2P55KT7
					More data for this Ligand-Target Pair
Aurora kinase B (Homo sapiens (Human))	BDBM27082 (1-(2-fluorophenyl)-3-{3-[5-(morpholin-4-ylmethyl)-...) Show SMILES Fc1ccccc1NC(=O)Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1 Show InChI InChI=1S/C22H22FN7O2/c23-15-3-1-2-4-16(15)27-22(31)28-19-12-24-29-20(19)21-25-17-6-5-14(11-18(17)26-21)13-30-7-9-32-10-8-30/h1-6,11-12H,7-10,13H2,(H,24,29)(H,25,26)(H2,27,28,31)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	8.5	22
Astex					Assay Description Assays for Aurora kinase was performed in a DELFIA format. Aurora enzyme was incubated with test compound and cross-tide substrate in the reaction bu...				J Med Chem 52: 379-88 (2009) Article DOI: 10.1021/jm800984v BindingDB Entry DOI: 10.7270/Q2P55KT7
					More data for this Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM24646 (3-N-cyclohexyl-4-N-(2,6-difluorobenzene)-1H-pyrazo...) Show SMILES Fc1cccc(F)c1C(=O)Nc1cn[nH]c1C(=O)NC1CCCCC1 Show InChI InChI=1S/C17H18F2N4O2/c18-11-7-4-8-12(19)14(11)16(24)22-13-9-20-23-15(13)17(25)21-10-5-2-1-3-6-10/h4,7-10H,1-3,5-6H2,(H,20,23)(H,21,25)(H,22,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	7.2	22
Astex					Assay Description CDK2/cyclin A activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1....				J Med Chem 51: 4986-99 (2008) Article DOI: 10.1021/jm800382h BindingDB Entry DOI: 10.7270/Q24X563W
					More data for this Ligand-Target Pair				3D Structure (docked)
Aurora kinase A (Homo sapiens (Human))	BDBM27081 (3-{3-[5-(morpholin-4-ylmethyl)-1H-1,3-benzodiazol-...) Show SMILES O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)Nc1ccccc1 Show InChI InChI=1S/C22H23N7O2/c30-22(24-16-4-2-1-3-5-16)27-19-13-23-28-20(19)21-25-17-7-6-15(12-18(17)26-21)14-29-8-10-31-11-9-29/h1-7,12-13H,8-11,14H2,(H,23,28)(H,25,26)(H2,24,27,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	7.0	22
Astex					Assay Description Assays for Aurora kinase was performed in a DELFIA format. Aurora enzyme was incubated with test compound and cross-tide substrate in the reaction bu...				J Med Chem 52: 379-88 (2009) Article DOI: 10.1021/jm800984v BindingDB Entry DOI: 10.7270/Q2P55KT7
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aurora kinase A (Homo sapiens (Human))	BDBM27085 (3-{3-[5-(morpholin-4-ylmethyl)-1H-1,3-benzodiazol-...) Show SMILES O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)Nc1cccnc1 Show InChI InChI=1S/C21H22N8O2/c30-21(24-15-2-1-5-22-11-15)27-18-12-23-28-19(18)20-25-16-4-3-14(10-17(16)26-20)13-29-6-8-31-9-7-29/h1-5,10-12H,6-9,13H2,(H,23,28)(H,25,26)(H2,24,27,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	7.0	22
Astex					Assay Description Assays for Aurora kinase was performed in a DELFIA format. Aurora enzyme was incubated with test compound and cross-tide substrate in the reaction bu...				J Med Chem 52: 379-88 (2009) Article DOI: 10.1021/jm800984v BindingDB Entry DOI: 10.7270/Q2P55KT7
					More data for this Ligand-Target Pair				3D Structure (docked)
Aurora kinase B (Homo sapiens (Human))	BDBM27079 (N-{3-[5-(morpholin-4-ylmethyl)-1H-1,3-benzodiazol-...) Show SMILES O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)c1ccccc1 Show InChI InChI=1S/C22H22N6O2/c29-22(16-4-2-1-3-5-16)26-19-13-23-27-20(19)21-24-17-7-6-15(12-18(17)25-21)14-28-8-10-30-11-9-28/h1-7,12-13H,8-11,14H2,(H,23,27)(H,24,25)(H,26,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	8.5	22
Astex					Assay Description Assays for Aurora kinase was performed in a DELFIA format. Aurora enzyme was incubated with test compound and cross-tide substrate in the reaction bu...				J Med Chem 52: 379-88 (2009) Article DOI: 10.1021/jm800984v BindingDB Entry DOI: 10.7270/Q2P55KT7
					More data for this Ligand-Target Pair
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 AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	8.5	22
Astex					Assay Description Assays for Aurora kinase was performed in a DELFIA format. Aurora enzyme was incubated with test compound and cross-tide substrate in the reaction bu...				J Med Chem 52: 379-88 (2009) Article DOI: 10.1021/jm800984v BindingDB Entry DOI: 10.7270/Q2P55KT7
					More data for this Ligand-Target Pair				3D Structure (crystal)
Platelet-activating factor acetylhydrolase (Homo sapiens (Human))	BDBM50182422 (CHEMBL3818650) Show SMILES COC(CO)Cn1ccc(Nc2cc(c(C)cc2OCCN)-c2ccccc2C)n1 Show InChI InChI=1S/C23H30N4O3/c1-16-6-4-5-7-19(16)20-13-21(22(12-17(20)2)30-11-9-24)25-23-8-10-27(26-23)14-18(15-28)29-3/h4-8,10,12-13,18,28H,9,11,14-15,24H2,1-3H3,(H,25,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Astex Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of Lp-PLA2 in human whole plasma using 2-thio-PAF as substrate preincubated for 15 mins followed by substrate addition measured after 3 mi...				J Med Chem 59: 5356-67 (2016) Article DOI: 10.1021/acs.jmedchem.6b00212 BindingDB Entry DOI: 10.7270/Q2Z60R0G
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cyclin-dependent kinase 5 activator 1 (Homo sapiens (Human))	BDBM24654 (4-N-(2,6-dichlorobenzene)-3-N-(piperidin-4-yl)-1H-...) Show SMILES Clc1cccc(Cl)c1C(=O)Nc1cn[nH]c1C(=O)NC1CCNCC1 Show InChI InChI=1S/C16H17Cl2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Astex					Assay Description CDK5/p35 activity was determined in DELFIA format using a biotinylated Histone H1 peptide. The phosphorylated peptide was quantified using rabbit pho...				J Med Chem 51: 4986-99 (2008) Article DOI: 10.1021/jm800382h BindingDB Entry DOI: 10.7270/Q24X563W
					More data for this Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM24647 (4-N-(2,6-difluorobenzene)-3-N-(4-hydroxycyclohexyl...) Show SMILES O[C@H]1CC[C@@H](CC1)NC(=O)c1[nH]ncc1NC(=O)c1c(F)cccc1F |r,wU:1.0,wD:4.7,(3.17,8.82,;2.37,7.51,;3.11,6.16,;2.31,4.84,;.77,4.87,;.03,6.22,;.83,7.54,;0,3.54,;-1.54,3.54,;-2.01,5,;-2.63,2.45,;-2.34,.94,;-3.7,.2,;-4.81,1.26,;-4.15,2.65,;-4.89,4,;-6.43,4.04,;-7.23,2.73,;-7.16,5.4,;-6.5,6.78,;-4.96,6.9,;-7.37,8.06,;-8.9,7.94,;-9.57,6.55,;-8.7,5.28,;-9.47,3.94,)| Show InChI InChI=1S/C17H18F2N4O3/c18-11-2-1-3-12(19)14(11)16(25)22-13-8-20-23-15(13)17(26)21-9-4-6-10(24)7-5-9/h1-3,8-10,24H,4-7H2,(H,20,23)(H,21,26)(H,22,25)/t9-,10-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	7.2	22
Astex					Assay Description CDK2/cyclin A activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1....				J Med Chem 51: 4986-99 (2008) Article DOI: 10.1021/jm800382h BindingDB Entry DOI: 10.7270/Q24X563W
					More data for this Ligand-Target Pair				3D Structure (docked)
Maternal embryonic leucine zipper kinase (Homo sapiens (Human))	BDBM50043380 (CHEMBL3355065) Show SMILES CNc1cc2ccc(cc2cn1)C#CCOc1ccc(CN2CCNCC2)c(c1)C(F)(F)F Show InChI InChI=1S/C25H25F3N4O/c1-29-24-14-19-5-4-18(13-21(19)16-31-24)3-2-12-33-22-7-6-20(23(15-22)25(26,27)28)17-32-10-8-30-9-11-32/h4-7,13-16,30H,8-12,17H2,1H3,(H,29,31)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
Astex Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of MELK (unknown origin) using KKLNRTLSFAEPG substrate by Millipore/scintillation counting analysis				ACS Med Chem Lett 6: 31-6 (2015) Article DOI: 10.1021/ml5001273 BindingDB Entry DOI: 10.7270/Q26111XQ
					More data for this Ligand-Target Pair
Maternal embryonic leucine zipper kinase (Homo sapiens (Human))	BDBM50043380 (CHEMBL3355065) Show SMILES CNc1cc2ccc(cc2cn1)C#CCOc1ccc(CN2CCNCC2)c(c1)C(F)(F)F Show InChI InChI=1S/C25H25F3N4O/c1-29-24-14-19-5-4-18(13-21(19)16-31-24)3-2-12-33-22-7-6-20(23(15-22)25(26,27)28)17-32-10-8-30-9-11-32/h4-7,13-16,30H,8-12,17H2,1H3,(H,29,31)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Astex Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of MELK (unknown origin)				ACS Med Chem Lett 6: 31-6 (2015) Article DOI: 10.1021/ml5001273 BindingDB Entry DOI: 10.7270/Q26111XQ
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 1 (Homo sapiens (Human))	BDBM50043380 (CHEMBL3355065) Show SMILES CNc1cc2ccc(cc2cn1)C#CCOc1ccc(CN2CCNCC2)c(c1)C(F)(F)F Show InChI InChI=1S/C25H25F3N4O/c1-29-24-14-19-5-4-18(13-21(19)16-31-24)3-2-12-33-22-7-6-20(23(15-22)25(26,27)28)17-32-10-8-30-9-11-32/h4-7,13-16,30H,8-12,17H2,1H3,(H,29,31)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Astex Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of Flt1 (unknown origin)				ACS Med Chem Lett 6: 31-6 (2015) Article DOI: 10.1021/ml5001273 BindingDB Entry DOI: 10.7270/Q26111XQ
					More data for this Ligand-Target Pair
Kelch-like ECH-associated protein 1 (Homo sapiens (Human))	BDBM304721 (3-(7-methoxy-1-methyl-1H-benzo[d][1,2,3]triazol-5-...) Show SMILES COc1cc(cc2nnn(C)c12)C(CC(O)=O)c1ccc(C)c(CN2CC(C)Oc3ccccc3S2(=O)=O)c1 Show InChI InChI=1S/C28H30N4O6S/c1-17-9-10-19(22(14-27(33)34)20-12-23-28(25(13-20)37-4)31(3)30-29-23)11-21(17)16-32-15-18(2)38-24-7-5-6-8-26(24)39(32,35)36/h5-13,18,22H,14-16H2,1-4H3,(H,33,34)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Astex Pharmaceuticals Curated by ChEMBL					Assay Description Displacement of 5'-TAMRA-labelled NRF2 peptide from human N-terminal His6-tagged KEAP1 Kelch domain (321 to 609 residues) expressed in baculovirus in...				J Med Chem 62: 4683-4702 (2019) Article DOI: 10.1021/acs.jmedchem.9b00279 BindingDB Entry DOI: 10.7270/Q2PK0KKB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Urokinase-type plasminogen activator (Homo sapiens (Human))	BDBM50231520 ((R)-N-[(S)-1-(4-carbamimidoyl-benzylcarbamoyl)-2-h...) Show SMILES NC(=N)c1ccc(CNC(=O)[C@H](CO)NC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1 Show InChI InChI=1S/C21H27N5O6S/c22-19(23)16-8-6-14(7-9-16)10-24-20(29)17(11-27)25-21(30)18(12-28)26-33(31,32)13-15-4-2-1-3-5-15/h1-9,17-18,26-28H,10-13H2,(H3,22,23)(H,24,29)(H,25,30)/t17-,18+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Astex Therapeutics Ltd Curated by ChEMBL					Assay Description Inhibition of uPA				J Med Chem 51: 183-6 (2008) Article DOI: 10.1021/jm701359z BindingDB Entry DOI: 10.7270/Q2XG9QWK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aurora kinase B (Homo sapiens (Human))	BDBM27085 (3-{3-[5-(morpholin-4-ylmethyl)-1H-1,3-benzodiazol-...) Show SMILES O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)Nc1cccnc1 Show InChI InChI=1S/C21H22N8O2/c30-21(24-15-2-1-5-22-11-15)27-18-12-23-28-19(18)20-25-16-4-3-14(10-17(16)26-20)13-29-6-8-31-9-7-29/h1-5,10-12H,6-9,13H2,(H,23,28)(H,25,26)(H2,24,27,30)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	8.5	22
Astex					Assay Description Assays for Aurora kinase was performed in a DELFIA format. Aurora enzyme was incubated with test compound and cross-tide substrate in the reaction bu...				J Med Chem 52: 379-88 (2009) Article DOI: 10.1021/jm800984v BindingDB Entry DOI: 10.7270/Q2P55KT7
					More data for this Ligand-Target Pair
Kelch-like ECH-associated protein 1 (Homo sapiens (Human))	BDBM304748 (BDBM304749 | US10144731, Example 34a) Show SMILES COc1cc(cc2nnn(C)c12)[C@H](CC(O)=O)c1ccc(C)c(CN2C[C@@H](C)Oc3ccccc3S2(=O)=O)c1 |r| Show InChI InChI=1S/C28H30N4O6S/c1-17-9-10-19(22(14-27(33)34)20-12-23-28(25(13-20)37-4)31(3)30-29-23)11-21(17)16-32-15-18(2)38-24-7-5-6-8-26(24)39(32,35)36/h5-13,18,22H,14-16H2,1-4H3,(H,33,34)/t18-,22-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
Astex Pharmaceuticals Curated by ChEMBL					Assay Description Displacement of 5'-TAMRA-labelled NRF2 peptide from human N-terminal His6-tagged KEAP1 Kelch domain (321 to 609 residues) expressed in baculovirus in...				J Med Chem 62: 4683-4702 (2019) Article DOI: 10.1021/acs.jmedchem.9b00279 BindingDB Entry DOI: 10.7270/Q2PK0KKB
					More data for this Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM24645 (3-N-(cyclopropylmethyl)-4-N-(2,6-difluorobenzene)-...) Show SMILES Fc1cccc(F)c1C(=O)Nc1cn[nH]c1C(=O)NCC1CC1 Show InChI InChI=1S/C15H14F2N4O2/c16-9-2-1-3-10(17)12(9)14(22)20-11-7-19-21-13(11)15(23)18-6-8-4-5-8/h1-3,7-8H,4-6H2,(H,18,23)(H,19,21)(H,20,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	7.2	22
Astex					Assay Description CDK2/cyclin A activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1....				J Med Chem 51: 4986-99 (2008) Article DOI: 10.1021/jm800382h BindingDB Entry DOI: 10.7270/Q24X563W
					More data for this Ligand-Target Pair				3D Structure (docked)
Aurora kinase A (Homo sapiens (Human))	BDBM27086 (3-{3-[5-(morpholin-4-ylmethyl)-1H-1,3-benzodiazol-...) Show SMILES O=C(NC1CCOCC1)Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1 Show InChI InChI=1S/C21H27N7O3/c29-21(23-15-3-7-30-8-4-15)26-18-12-22-27-19(18)20-24-16-2-1-14(11-17(16)25-20)13-28-5-9-31-10-6-28/h1-2,11-12,15H,3-10,13H2,(H,22,27)(H,24,25)(H2,23,26,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	26	n/a	n/a	n/a	n/a	7.0	22
Astex					Assay Description Assays for Aurora kinase was performed in a DELFIA format. Aurora enzyme was incubated with test compound and cross-tide substrate in the reaction bu...				J Med Chem 52: 379-88 (2009) Article DOI: 10.1021/jm800984v BindingDB Entry DOI: 10.7270/Q2P55KT7
					More data for this Ligand-Target Pair				3D Structure (docked)
Cyclin-dependent kinase 6/G1/S-specific cyclin-D3 (Homo sapiens (Human))	BDBM50420304 (CHEMBL2089065 | US8598217, 165) Show SMILES CN(C)C1CCN(CC1)c1ccc2[nH]c(nc2n1)C(=O)c1ccc(C#N)c(c1)-c1cncc2ccccc12 Show InChI InChI=1S/C30H27N7O/c1-36(2)22-11-13-37(14-12-22)27-10-9-26-29(34-27)35-30(33-26)28(38)19-7-8-20(16-31)24(15-19)25-18-32-17-21-5-3-4-6-23(21)25/h3-10,15,17-18,22H,11-14H2,1-2H3,(H,33,34,35)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	26	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human CDK6/cyclin D3 assessed as inhibition of pRb Ser780 phosphorylation after 120 mins by TR-FRET assay				ACS Med Chem Lett 3: 445-449 (2012) Article DOI: 10.1021/ml200241a BindingDB Entry DOI: 10.7270/Q2P270DJ
					More data for this Ligand-Target Pair
Platelet-activating factor acetylhydrolase (Homo sapiens (Human))	BDBM50182421 (CHEMBL3817896) Show SMILES COC(CO)Cc1csc(Nc2cc(c(C)cc2OCCN)-c2ccccc2C)n1 Show InChI InChI=1S/C23H29N3O3S/c1-15-6-4-5-7-19(15)20-12-21(22(10-16(20)2)29-9-8-24)26-23-25-17(14-30-23)11-18(13-27)28-3/h4-7,10,12,14,18,27H,8-9,11,13,24H2,1-3H3,(H,25,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	28	n/a	n/a	n/a	n/a	n/a	n/a
Astex Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of Lp-PLA2 in human whole plasma using 2-thio-PAF as substrate preincubated for 15 mins followed by substrate addition measured after 3 mi...				J Med Chem 59: 5356-67 (2016) Article DOI: 10.1021/acs.jmedchem.6b00212 BindingDB Entry DOI: 10.7270/Q2Z60R0G
					More data for this Ligand-Target Pair
Tyrosine-protein kinase Yes (Homo sapiens (Human))	BDBM50043380 (CHEMBL3355065) Show SMILES CNc1cc2ccc(cc2cn1)C#CCOc1ccc(CN2CCNCC2)c(c1)C(F)(F)F Show InChI InChI=1S/C25H25F3N4O/c1-29-24-14-19-5-4-18(13-21(19)16-31-24)3-2-12-33-22-7-6-20(23(15-22)25(26,27)28)17-32-10-8-30-9-11-32/h4-7,13-16,30H,8-12,17H2,1H3,(H,29,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
Astex Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of Yes1 (unknown origin)				ACS Med Chem Lett 6: 31-6 (2015) Article DOI: 10.1021/ml5001273 BindingDB Entry DOI: 10.7270/Q26111XQ
					More data for this Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM24633 (5-[(4-aminocyclohexyl)amino]-7-(propan-2-ylamino)p...) Show SMILES CC(C)Nc1cc(N[C@H]2CC[C@H](N)CC2)nc2c(cnn12)C#N |r,wU:8.7,wD:11.11,(3.63,.72,;2.39,1.63,;2.55,3.16,;.98,1,;-.26,1.91,;-.1,3.44,;-1.35,4.34,;-1.19,5.87,;.15,6.64,;.25,8.18,;1.63,8.86,;2.91,8.01,;4.29,8.69,;2.81,6.47,;1.43,5.79,;-2.76,3.72,;-2.92,2.18,;-4.16,1.28,;-3.69,-.18,;-2.15,-.18,;-1.67,1.28,;-5.63,1.76,;-7.11,2.15,)| Show InChI InChI=1S/C16H23N7/c1-10(2)20-15-7-14(21-13-5-3-12(18)4-6-13)22-16-11(8-17)9-19-23(15)16/h7,9-10,12-13,20H,3-6,18H2,1-2H3,(H,21,22)/t12-,13-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	DrugBank PC cid PC sid PDB UniChem Similars	DrugBank PDB Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	7.2	22
Astex					Assay Description CDK2/cyclin A activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1....				J Med Chem 51: 4986-99 (2008) Article DOI: 10.1021/jm800382h BindingDB Entry DOI: 10.7270/Q24X563W
					More data for this Ligand-Target Pair				3D Structure (crystal)
Vascular endothelial growth factor receptor 3 (Homo sapiens (Human))	BDBM50043380 (CHEMBL3355065) Show SMILES CNc1cc2ccc(cc2cn1)C#CCOc1ccc(CN2CCNCC2)c(c1)C(F)(F)F Show InChI InChI=1S/C25H25F3N4O/c1-29-24-14-19-5-4-18(13-21(19)16-31-24)3-2-12-33-22-7-6-20(23(15-22)25(26,27)28)17-32-10-8-30-9-11-32/h4-7,13-16,30H,8-12,17H2,1H3,(H,29,31)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
Astex Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of Flt4 (unknown origin)				ACS Med Chem Lett 6: 31-6 (2015) Article DOI: 10.1021/ml5001273 BindingDB Entry DOI: 10.7270/Q26111XQ
					More data for this Ligand-Target Pair
Platelet-activating factor acetylhydrolase (Homo sapiens (Human))	BDBM50197673 (CHEMBL3922315) Show SMILES CC1(CCS(=O)(=O)CC1)[C@H]1CN(CCOc2ccc(F)c(c2)C#N)C(=O)C1 |r| Show InChI InChI=1S/C19H23FN2O4S/c1-19(4-8-27(24,25)9-5-19)15-11-18(23)22(13-15)6-7-26-16-2-3-17(20)14(10-16)12-21/h2-3,10,15H,4-9,11,13H2,1H3/t15-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	32	n/a	n/a	n/a	n/a	n/a	n/a
Astex Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of Lp-PLA2 in whole human plasma pre-incubated for 15 mins before 2-thio-PAF substrate addition				J Med Chem 59: 10738-10749 (2016) Article DOI: 10.1021/acs.jmedchem.6b01427 BindingDB Entry DOI: 10.7270/Q27946ND
					More data for this Ligand-Target Pair				3D Structure (crystal)
Platelet-activating factor acetylhydrolase (Homo sapiens (Human))	BDBM50125265 (CHEMBL204021 | N-(2-Diethylamino-ethyl)-2-[2-(4-fl...) Show SMILES CCN(CC)CCN(Cc1ccc(cc1)-c1ccc(cc1)C(F)(F)F)C(=O)Cn1c2CCCc2c(=O)nc1SCc1ccc(F)cc1 Show InChI InChI=1S/C36H38F4N4O2S/c1-3-42(4-2)20-21-43(22-25-8-12-27(13-9-25)28-14-16-29(17-15-28)36(38,39)40)33(45)23-44-32-7-5-6-31(32)34(46)41-35(44)47-24-26-10-18-30(37)19-11-26/h8-19H,3-7,20-24H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	35	n/a	n/a	n/a	n/a	n/a	n/a
Astex Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of Lp-PLA2 in human whole plasma using 2-thio-PAF as substrate preincubated for 15 mins followed by substrate addition measured after 3 mi...				J Med Chem 59: 5356-67 (2016) Article DOI: 10.1021/acs.jmedchem.6b00212 BindingDB Entry DOI: 10.7270/Q2Z60R0G
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cyclin-A2/Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM24652 (4-N-(2-fluoro-6-methoxybenzene)-3-N-(piperidin-4-y...) Show SMILES COc1cccc(F)c1C(=O)Nc1cn[nH]c1C(=O)NC1CCNCC1 Show InChI InChI=1S/C17H20FN5O3/c1-26-13-4-2-3-11(18)14(13)16(24)22-12-9-20-23-15(12)17(25)21-10-5-7-19-8-6-10/h2-4,9-10,19H,5-8H2,1H3,(H,20,23)(H,21,25)(H,22,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	35	n/a	n/a	n/a	n/a	7.2	22
Astex					Assay Description CDK2/cyclin A activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1....				J Med Chem 51: 4986-99 (2008) Article DOI: 10.1021/jm800382h BindingDB Entry DOI: 10.7270/Q24X563W
					More data for this Ligand-Target Pair				3D Structure (docked)
Maternal embryonic leucine zipper kinase (Homo sapiens (Human))	BDBM50043341 (CHEMBL3355059) Show SMILES COc1cc(ccc1C(=O)Nc1ccc2CCNCCc2c1)-c1cn[nH]c1 Show InChI InChI=1S/C21H22N4O2/c1-27-20-11-15(17-12-23-24-13-17)3-5-19(20)21(26)25-18-4-2-14-6-8-22-9-7-16(14)10-18/h2-5,10-13,22H,6-9H2,1H3,(H,23,24)(H,25,26)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	37	n/a	n/a	n/a	n/a	n/a	n/a
Astex Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of MELK kinase (unknown origin) using biotinylated ZIP-tide peptide/gamma[33P]ATP by scintillation counting analysis				ACS Med Chem Lett 6: 25-30 (2015) Article DOI: 10.1021/ml5001245 BindingDB Entry DOI: 10.7270/Q29P3388
					More data for this Ligand-Target Pair

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