Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with all data for entry = 3574   

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
Mitogen-activated protein kinase 14 (Homo sapiens (Human))	BDBM36462 (3-(4-((3-(Aminomethyl)cyclohexyl)methylamino)-6-(3...) Show SMILES CONC(=O)c1ccc(C)c(Nc2nc(NCC3CCCC(CN)C3)nc(NC(C)C(C)(C)C)n2)c1 Show InChI InChI=1S/C26H42N8O2/c1-16-10-11-20(22(35)34-36-6)13-21(16)30-25-32-23(28-15-19-9-7-8-18(12-19)14-27)31-24(33-25)29-17(2)26(3,4)5/h10-11,13,17-19H,7-9,12,14-15,27H2,1-6H3,(H,34,35)(H3,28,29,30,31,32,33)	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	<2	n/a	n/a	n/a	n/a	9.5	16
Praecis Pharmaceuticals					Assay Description Selection of DNA-encoded libraries (DELs), which are covalent attachment of encoding double stranded DNA to small-molecule created using a combinatio...				Nat Chem Biol 5: 647-54 (2009) Article DOI: 10.1038/nchembio.211 BindingDB Entry DOI: 10.7270/Q2MP51NX
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 14 (Homo sapiens (Human))	BDBM36463 (3-(4-((3-(Aminomethyl)cyclohexyl)methylamino)-6-(3...) Show SMILES CONC(=O)c1ccc(C)c(Nc2nc(NCC3CCCC(CN)C3)nc(NC3CCCCC3)n2)c1 Show InChI InChI=1S/C26H40N8O2/c1-17-11-12-20(23(35)34-36-2)14-22(17)30-26-32-24(28-16-19-8-6-7-18(13-19)15-27)31-25(33-26)29-21-9-4-3-5-10-21/h11-12,14,18-19,21H,3-10,13,15-16,27H2,1-2H3,(H,34,35)(H3,28,29,30,31,32,33)	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	n/a	n/a	n/a	n/a	9.5	16
Praecis Pharmaceuticals					Assay Description Selection of DNA-encoded libraries (DELs), which are covalent attachment of encoding double stranded DNA to small-molecule created using a combinatio...				Nat Chem Biol 5: 647-54 (2009) Article DOI: 10.1038/nchembio.211 BindingDB Entry DOI: 10.7270/Q2MP51NX
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 14 (Homo sapiens (Human))	BDBM36464 (3-(4-(3,3-Dimethylbutan-2-ylamino)-6-(3-methylbenz...) Show SMILES CONC(=O)c1ccc(C)c(Nc2nc(NCc3cccc(C)c3)nc(NC(C)C(C)(C)C)n2)c1 Show InChI InChI=1S/C26H35N7O2/c1-16-9-8-10-19(13-16)15-27-23-30-24(28-18(3)26(4,5)6)32-25(31-23)29-21-14-20(12-11-17(21)2)22(34)33-35-7/h8-14,18H,15H2,1-7H3,(H,33,34)(H3,27,28,29,30,31,32)	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	15	n/a	n/a	n/a	n/a	9.5	16
Praecis Pharmaceuticals					Assay Description Selection of DNA-encoded libraries (DELs), which are covalent attachment of encoding double stranded DNA to small-molecule created using a combinatio...				Nat Chem Biol 5: 647-54 (2009) Article DOI: 10.1038/nchembio.211 BindingDB Entry DOI: 10.7270/Q2MP51NX
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 14 (Homo sapiens (Human))	BDBM50156750 (CHEMBL376506 | DEL-A, 5 | N-methoxy-4-methyl-3-(4-...) Show SMILES CONC(=O)c1ccc(C)c(Nc2nc(nc(n2)N2CCNCC2)N(C)CC(C)(C)C)c1 Show InChI InChI=1S/C22H34N8O2/c1-15-7-8-16(18(31)28-32-6)13-17(15)24-19-25-20(29(5)14-22(2,3)4)27-21(26-19)30-11-9-23-10-12-30/h7-8,13,23H,9-12,14H2,1-6H3,(H,28,31)(H,24,25,26,27)	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	18	n/a	n/a	n/a	n/a	9.5	16
Praecis Pharmaceuticals					Assay Description Selection of DNA-encoded libraries (DELs), which are covalent attachment of encoding double stranded DNA to small-molecule created using a combinatio...				Nat Chem Biol 5: 647-54 (2009) Article DOI: 10.1038/nchembio.211 BindingDB Entry DOI: 10.7270/Q2MP51NX
					More data for this Ligand-Target Pair
Aurora kinase A (Homo sapiens (Human))	BDBM36470 (2-(4-(3,4-Dimethoxyphenylamino)-6-(quinolin-6-ylam...) Show SMILES COc1ccc(Nc2nc(NC(Cc3c[nH]c4ncccc34)C(N)=O)nc(Nc3ccc4ncccc4c3)n2)cc1OC Show InChI InChI=1S/C30H28N10O3/c1-42-24-10-8-20(15-25(24)43-2)36-29-38-28(35-19-7-9-22-17(13-19)5-3-11-32-22)39-30(40-29)37-23(26(31)41)14-18-16-34-27-21(18)6-4-12-33-27/h3-13,15-16,23H,14H2,1-2H3,(H2,31,41)(H,33,34)(H3,35,36,37,38,39,40)	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	270	n/a	n/a	n/a	n/a	9.5	16
Praecis Pharmaceuticals					Assay Description Selection of DNA-encoded libraries (DELs) which are covalent attachment of encoding double stranded DNA to small-molecule created using a combination...				Nat Chem Biol 5: 647-54 (2009) Article DOI: 10.1038/nchembio.211 BindingDB Entry DOI: 10.7270/Q2MP51NX
					More data for this Ligand-Target Pair
Aurora kinase A (Homo sapiens (Human))	BDBM36466 (DEL-A, 7 | N2-(2-(1H-Pyrrolo[2,3-b]pyridin-3-yl)et...) Show SMILES CCCCN(C)c1nc(NCCc2c[nH]c3ncccc23)nc(NCCc2ccccc2OC)n1 Show InChI InChI=1S/C26H34N8O/c1-4-5-17-34(2)26-32-24(28-15-12-19-9-6-7-11-22(19)35-3)31-25(33-26)29-16-13-20-18-30-23-21(20)10-8-14-27-23/h6-11,14,18H,4-5,12-13,15-17H2,1-3H3,(H,27,30)(H2,28,29,31,32,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	1.20E+3	n/a	n/a	n/a	n/a	9.5	16
Praecis Pharmaceuticals					Assay Description Selection of DNA-encoded libraries (DELs) which are covalent attachment of encoding double stranded DNA to small-molecule created using a combination...				Nat Chem Biol 5: 647-54 (2009) Article DOI: 10.1038/nchembio.211 BindingDB Entry DOI: 10.7270/Q2MP51NX
					More data for this Ligand-Target Pair
Aurora kinase A (Homo sapiens (Human))	BDBM36469 (DEL-A, 10 | N2-(3,4-Dimethoxyphenyl)-N4-(2-fluorop...) Show SMILES COc1cc(Nc2nc(NCCc3ccccc3F)nc(Nc3ccc4ncccc4c3)n2)ccc1C Show InChI InChI=1S/C28H26FN7O/c1-18-9-10-22(17-25(18)37-2)33-28-35-26(31-15-13-19-6-3-4-8-23(19)29)34-27(36-28)32-21-11-12-24-20(16-21)7-5-14-30-24/h3-12,14,16-17H,13,15H2,1-2H3,(H3,31,32,33,34,35,36)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.10E+3	n/a	n/a	n/a	n/a	9.5	16
Praecis Pharmaceuticals					Assay Description Selection of DNA-encoded libraries (DELs) which are covalent attachment of encoding double stranded DNA to small-molecule created using a combination...				Nat Chem Biol 5: 647-54 (2009) Article DOI: 10.1038/nchembio.211 BindingDB Entry DOI: 10.7270/Q2MP51NX
					More data for this Ligand-Target Pair
Aurora kinase A (Homo sapiens (Human))	BDBM36468 (2-(4-(2-Methoxyphenethylamino)-6-(quinolin-6-ylami...) Show SMILES COc1ccccc1CCNc1nc(NC(Cc2c[nH]c3ncccc23)C(N)=O)nc(Nc2ccc3ncccc3c2)n1 Show InChI InChI=1S/C31H30N10O2/c1-43-26-9-3-2-6-19(26)12-15-35-29-39-30(37-22-10-11-24-20(16-22)7-4-13-33-24)41-31(40-29)38-25(27(32)42)17-21-18-36-28-23(21)8-5-14-34-28/h2-11,13-14,16,18,25H,12,15,17H2,1H3,(H2,32,42)(H,34,36)(H3,35,37,38,39,40,41)	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	3.70E+3	n/a	n/a	n/a	n/a	9.5	16
Praecis Pharmaceuticals					Assay Description Selection of DNA-encoded libraries (DELs) which are covalent attachment of encoding double stranded DNA to small-molecule created using a combination...				Nat Chem Biol 5: 647-54 (2009) Article DOI: 10.1038/nchembio.211 BindingDB Entry DOI: 10.7270/Q2MP51NX
					More data for this Ligand-Target Pair
Aurora kinase A (Homo sapiens (Human))	BDBM36465 (2-(4-(Butyl(methyl)amino)-6-(2-methoxyphenethylami...) Show SMILES CCCCN(C)c1nc(NCCc2ccccc2OC)nc(NC(Cc2c[nH]c3ncccc23)C(N)=O)n1 Show InChI InChI=1S/C27H35N9O2/c1-4-5-15-36(2)27-34-25(30-14-12-18-9-6-7-11-22(18)38-3)33-26(35-27)32-21(23(28)37)16-19-17-31-24-20(19)10-8-13-29-24/h6-11,13,17,21H,4-5,12,14-16H2,1-3H3,(H2,28,37)(H,29,31)(H2,30,32,33,34,35)	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	3.80E+3	n/a	n/a	n/a	n/a	9.5	16
Praecis Pharmaceuticals					Assay Description Selection of DNA-encoded libraries (DELs) which are covalent attachment of encoding double stranded DNA to small-molecule created using a combination...				Nat Chem Biol 5: 647-54 (2009) Article DOI: 10.1038/nchembio.211 BindingDB Entry DOI: 10.7270/Q2MP51NX
					More data for this Ligand-Target Pair
Aurora kinase A (Homo sapiens (Human))	BDBM36471 (DEL-A, 12 | N2-(2-Methoxyphenethyl)-N4-methyl-N6-(...) Show SMILES CNc1nc(NCCc2ccccc2OC)nc(Nc2ccc3ncccc3c2)n1 Show InChI InChI=1S/C22H23N7O/c1-23-20-27-21(25-13-11-15-6-3-4-8-19(15)30-2)29-22(28-20)26-17-9-10-18-16(14-17)7-5-12-24-18/h3-10,12,14H,11,13H2,1-2H3,(H3,23,25,26,27,28,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	5.10E+3	n/a	n/a	n/a	n/a	9.5	16
Praecis Pharmaceuticals					Assay Description Selection of DNA-encoded libraries (DELs) which are covalent attachment of encoding double stranded DNA to small-molecule created using a combination...				Nat Chem Biol 5: 647-54 (2009) Article DOI: 10.1038/nchembio.211 BindingDB Entry DOI: 10.7270/Q2MP51NX
					More data for this Ligand-Target Pair
Aurora kinase A (Homo sapiens (Human))	BDBM36467 (2-(4-(2-Methoxyphenethylamino)-6-(methyl((S)-1-phe...) Show SMILES COc1ccccc1CCNc1nc(NC(Cc2c[nH]c3ncccc23)C(N)=O)nc(n1)N(C)[C@@H](C)c1ccccc1 Show InChI InChI=1S/C31H35N9O2/c1-20(21-10-5-4-6-11-21)40(2)31-38-29(34-17-15-22-12-7-8-14-26(22)42-3)37-30(39-31)36-25(27(32)41)18-23-19-35-28-24(23)13-9-16-33-28/h4-14,16,19-20,25H,15,17-18H2,1-3H3,(H2,32,41)(H,33,35)(H2,34,36,37,38,39)/t20-,25?/m0/s1	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	6.30E+3	n/a	n/a	n/a	n/a	9.5	16
Praecis Pharmaceuticals					Assay Description Selection of DNA-encoded libraries (DELs) which are covalent attachment of encoding double stranded DNA to small-molecule created using a combination...				Nat Chem Biol 5: 647-54 (2009) Article DOI: 10.1038/nchembio.211 BindingDB Entry DOI: 10.7270/Q2MP51NX
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 14 (Homo sapiens (Human))	BDBM36472 ((S)-3-(2,2-Dimethyl-4H-benzo[d][1,3]dioxin-6-yl)-2...) Show SMILES CNC(=O)[C@H](Cc1ccc2OC(C)(C)OCc2c1)Nc1nc(NCC(C)C)nc(n1)-n1cnc2cc(ccc12)C(=O)N1CCCc2ccccc12 Show InChI InChI=1S/C38H43N9O4/c1-23(2)20-40-35-43-36(42-29(33(48)39-5)18-24-12-15-32-27(17-24)21-50-38(3,4)51-32)45-37(44-35)47-22-41-28-19-26(13-14-31(28)47)34(49)46-16-8-10-25-9-6-7-11-30(25)46/h6-7,9,11-15,17,19,22-23,29H,8,10,16,18,20-21H2,1-5H3,(H,39,48)(H2,40,42,43,44,45)/t29-/m0/s1	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	n/a	n/a	250	n/a	n/a	9.5	16
Praecis Pharmaceuticals					Assay Description Selection of DNA-encoded libraries (DELs), which are covalent attachment of encoding double stranded DNA to small-molecule created using a combinatio...				Nat Chem Biol 5: 647-54 (2009) Article DOI: 10.1038/nchembio.211 BindingDB Entry DOI: 10.7270/Q2MP51NX
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 14 (Homo sapiens (Human))	BDBM36473 ((S)-3-(2,2-Dimethyl-4H-benzo[d][1,3]dioxin-6-yl)-2...) Show SMILES CCOc1nc(N[C@@H](Cc2ccc3OC(C)(C)OCc3c2)C(=O)NC)nc(n1)-n1cnc2cc(ccc12)C(=O)N1CCCc2ccccc12 Show InChI InChI=1S/C36H38N8O5/c1-5-47-35-41-33(39-27(31(45)37-4)18-22-12-15-30-25(17-22)20-48-36(2,3)49-30)40-34(42-35)44-21-38-26-19-24(13-14-29(26)44)32(46)43-16-8-10-23-9-6-7-11-28(23)43/h6-7,9,11-15,17,19,21,27H,5,8,10,16,18,20H2,1-4H3,(H,37,45)(H,39,40,41,42)/t27-/m0/s1	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	n/a	n/a	2.70E+3	n/a	n/a	9.5	16
Praecis Pharmaceuticals					Assay Description Selection of DNA-encoded libraries (DELs), which are covalent attachment of encoding double stranded DNA to small-molecule created using a combinatio...				Nat Chem Biol 5: 647-54 (2009) Article DOI: 10.1038/nchembio.211 BindingDB Entry DOI: 10.7270/Q2MP51NX
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 14 (Homo sapiens (Human))	BDBM36474 ((S)-3-(2,2-Dimethyl-4H-benzo[d][1,3]dioxin-6-yl)-2...) Show SMILES CCOc1nc(N[C@@H](Cc2ccc3OC(C)(C)OCc3c2)C(=O)NC)nc(n1)-n1cnc2ccc(cc12)C(=O)N1CCCc2ccccc12 Show InChI InChI=1S/C36H38N8O5/c1-5-47-35-41-33(39-27(31(45)37-4)18-22-12-15-30-25(17-22)20-48-36(2,3)49-30)40-34(42-35)44-21-38-26-14-13-24(19-29(26)44)32(46)43-16-8-10-23-9-6-7-11-28(23)43/h6-7,9,11-15,17,19,21,27H,5,8,10,16,18,20H2,1-4H3,(H,37,45)(H,39,40,41,42)/t27-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	n/a	n/a	<8	n/a	n/a	9.5	16
Praecis Pharmaceuticals					Assay Description Selection of DNA-encoded libraries (DELs), which are covalent attachment of encoding double stranded DNA to small-molecule created using a combinatio...				Nat Chem Biol 5: 647-54 (2009) Article DOI: 10.1038/nchembio.211 BindingDB Entry DOI: 10.7270/Q2MP51NX
					More data for this Ligand-Target Pair				3D Structure (crystal)
Mitogen-activated protein kinase 14 (Homo sapiens (Human))	BDBM36475 ((S)-3-(2,2-Dimethyl-4H-benzo[d][1,3]dioxin-6-yl)-2...) Show SMILES CNC(=O)[C@H](Cc1ccc2OC(C)(C)OCc2c1)Nc1nc(nc(=O)[nH]1)-n1cnc2cc(ccc12)C(=O)N1CCCc2ccccc12 Show InChI InChI=1S/C34H34N8O5/c1-34(2)46-18-23-15-20(10-13-28(23)47-34)16-25(29(43)35-3)37-31-38-32(40-33(45)39-31)42-19-36-24-17-22(11-12-27(24)42)30(44)41-14-6-8-21-7-4-5-9-26(21)41/h4-5,7,9-13,15,17,19,25H,6,8,14,16,18H2,1-3H3,(H,35,43)(H2,37,38,39,40,45)/t25-/m0/s1	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	n/a	n/a	5.20E+3	n/a	n/a	9.5	16
Praecis Pharmaceuticals					Assay Description Selection of DNA-encoded libraries (DELs), which are covalent attachment of encoding double stranded DNA to small-molecule created using a combinatio...				Nat Chem Biol 5: 647-54 (2009) Article DOI: 10.1038/nchembio.211 BindingDB Entry DOI: 10.7270/Q2MP51NX
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 14 (Homo sapiens (Human))	BDBM36476 ((S)-3-(2,2-Dimethyl-4H-benzo[d][1,3]dioxin-6-yl)-2...) Show SMILES CNC(=O)[C@H](Cc1ccc2OC(C)(C)OCc2c1)Nc1nc(nc(=O)[nH]1)-n1cnc2ccc(cc12)C(=O)N1CCCc2ccccc12 Show InChI InChI=1S/C34H34N8O5/c1-34(2)46-18-23-15-20(10-13-28(23)47-34)16-25(29(43)35-3)37-31-38-32(40-33(45)39-31)42-19-36-24-12-11-22(17-27(24)42)30(44)41-14-6-8-21-7-4-5-9-26(21)41/h4-5,7,9-13,15,17,19,25H,6,8,14,16,18H2,1-3H3,(H,35,43)(H2,37,38,39,40,45)/t25-/m0/s1	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	n/a	n/a	<7	n/a	n/a	9.5	16
Praecis Pharmaceuticals					Assay Description Selection of DNA-encoded libraries (DELs), which are covalent attachment of encoding double stranded DNA to small-molecule created using a combinatio...				Nat Chem Biol 5: 647-54 (2009) Article DOI: 10.1038/nchembio.211 BindingDB Entry DOI: 10.7270/Q2MP51NX
					More data for this Ligand-Target Pair