Compile Data Set for Download or QSAR

Found 772 hits with Last Name = 'koch' 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
Coagulation factor X (Homo sapiens (Human))	BDBM18991 (6-[4-(2-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}phe...) Show SMILES COc1ccc(cc1)-n1nc(C(N)=O)c2CCN(C(=O)c12)c1ccc(cc1)-c1ccccc1CN1CC[C@@H](O)C1 |r| Show InChI InChI=1S/C31H31N5O4/c1-40-25-12-10-23(11-13-25)36-29-27(28(33-36)30(32)38)15-17-35(31(29)39)22-8-6-20(7-9-22)26-5-3-2-4-21(26)18-34-16-14-24(37)19-34/h2-13,24,37H,14-19H2,1H3,(H2,32,38)/t24-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.0700	-57.4	n/a	n/a	n/a	n/a	n/a	7.0	22
Bristol-Myers Squibb Company					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				J Med Chem 50: 5339-56 (2007) Article DOI: 10.1021/jm070245n BindingDB Entry DOI: 10.7270/Q2Q23XJ9
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM19023 (1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-y...) Show SMILES COc1ccc(cc1)-n1nc(C(N)=O)c2CCN(C(=O)c12)c1ccc(cc1)N1CCCCC1=O Show InChI InChI=1S/C25H25N5O4/c1-34-19-11-9-18(10-12-19)30-23-20(22(27-30)24(26)32)13-15-29(25(23)33)17-7-5-16(6-8-17)28-14-3-2-4-21(28)31/h5-12H,2-4,13-15H2,1H3,(H2,26,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	0.0800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				J Med Chem 50: 5339-56 (2007) Article DOI: 10.1021/jm070245n BindingDB Entry DOI: 10.7270/Q2Q23XJ9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Coagulation factor X (Homo sapiens (Human))	BDBM19010 (6-(4-{2-[(diethylamino)methyl]phenyl}phenyl)-1-(4-...) Show SMILES CCN(CC)Cc1ccccc1-c1ccc(cc1)N1CCc2c(nn(c2C1=O)-c1ccc(OC)cc1)C(N)=O Show InChI InChI=1S/C31H33N5O3/c1-4-34(5-2)20-22-8-6-7-9-26(22)21-10-12-23(13-11-21)35-19-18-27-28(30(32)37)33-36(29(27)31(35)38)24-14-16-25(39-3)17-15-24/h6-17H,4-5,18-20H2,1-3H3,(H2,32,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.0800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				J Med Chem 50: 5339-56 (2007) Article DOI: 10.1021/jm070245n BindingDB Entry DOI: 10.7270/Q2Q23XJ9
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM19008 (1-(4-methoxyphenyl)-6-(4-{2-[(methylamino)methyl]p...) Show SMILES CNCc1ccccc1-c1ccc(cc1)N1CCc2c(nn(c2C1=O)-c1ccc(OC)cc1)C(N)=O Show InChI InChI=1S/C28H27N5O3/c1-30-17-19-5-3-4-6-23(19)18-7-9-20(10-8-18)32-16-15-24-25(27(29)34)31-33(26(24)28(32)35)21-11-13-22(36-2)14-12-21/h3-14,30H,15-17H2,1-2H3,(H2,29,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				J Med Chem 50: 5339-56 (2007) Article DOI: 10.1021/jm070245n BindingDB Entry DOI: 10.7270/Q2Q23XJ9
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM12743 (6-[4-(2-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}phe...) Show SMILES COc1ccc(cc1)-n1nc(c2CCN(C(=O)c12)c1ccc(cc1)-c1ccccc1CN1CC[C@@H](O)C1)C(F)(F)F |r| Show InChI InChI=1S/C31H29F3N4O3/c1-41-25-12-10-23(11-13-25)38-28-27(29(35-38)31(32,33)34)15-17-37(30(28)40)22-8-6-20(7-9-22)26-5-3-2-4-21(26)18-36-16-14-24(39)19-36/h2-13,24,39H,14-19H2,1H3/t24-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.180	-55.1	n/a	n/a	n/a	n/a	n/a	7.0	22
Bristol-Myers Squibb Company					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				J Med Chem 50: 5339-56 (2007) Article DOI: 10.1021/jm070245n BindingDB Entry DOI: 10.7270/Q2Q23XJ9
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM19020 (1-{4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl...) Show SMILES COc1ccc(cc1)-n1nc(c2CCN(C(=O)c12)c1ccc(cc1)N1CCCCC1=O)C(F)(F)F Show InChI InChI=1S/C25H23F3N4O3/c1-35-19-11-9-18(10-12-19)32-22-20(23(29-32)25(26,27)28)13-15-31(24(22)34)17-7-5-16(6-8-17)30-14-3-2-4-21(30)33/h5-12H,2-4,13-15H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.230	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				J Med Chem 50: 5339-56 (2007) Article DOI: 10.1021/jm070245n BindingDB Entry DOI: 10.7270/Q2Q23XJ9
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM19009 (6-(4-{2-[(dimethylamino)methyl]phenyl}phenyl)-1-(4...) Show SMILES COc1ccc(cc1)-n1nc(C(N)=O)c2CCN(C(=O)c12)c1ccc(cc1)-c1ccccc1CN(C)C Show InChI InChI=1S/C29H29N5O3/c1-32(2)18-20-6-4-5-7-24(20)19-8-10-21(11-9-19)33-17-16-25-26(28(30)35)31-34(27(25)29(33)36)22-12-14-23(37-3)15-13-22/h4-15H,16-18H2,1-3H3,(H2,30,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.240	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				J Med Chem 50: 5339-56 (2007) Article DOI: 10.1021/jm070245n BindingDB Entry DOI: 10.7270/Q2Q23XJ9
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM18988 (6-[4-(2-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}phe...) Show SMILES COc1ccc(cc1)-n1nc(c2CCN(C(=O)c12)c1ccc(cc1)-c1ccccc1CN1CC[C@@H](O)C1)S(C)(=O)=O |r| Show InChI InChI=1S/C31H32N4O5S/c1-40-26-13-11-24(12-14-26)35-29-28(30(32-35)41(2,38)39)16-18-34(31(29)37)23-9-7-21(8-10-23)27-6-4-3-5-22(27)19-33-17-15-25(36)20-33/h3-14,25,36H,15-20H2,1-2H3/t25-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.25	-54.3	n/a	n/a	n/a	n/a	n/a	7.0	22
Bristol-Myers Squibb Company					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				J Med Chem 50: 5339-56 (2007) Article DOI: 10.1021/jm070245n BindingDB Entry DOI: 10.7270/Q2Q23XJ9
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM19004 (6-[4-(2-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}phe...) Show SMILES COc1ccc(cc1)-n1nc(Cn2cncn2)c2CCN(C(=O)c12)c1ccc(cc1)-c1ccccc1CN1CC[C@@H](O)C1 |r| Show InChI InChI=1S/C33H33N7O3/c1-43-28-12-10-26(11-13-28)40-32-30(31(36-40)20-38-22-34-21-35-38)15-17-39(33(32)42)25-8-6-23(7-9-25)29-5-3-2-4-24(29)18-37-16-14-27(41)19-37/h2-13,21-22,27,41H,14-20H2,1H3/t27-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.25	-54.3	n/a	n/a	n/a	n/a	n/a	7.0	22
Bristol-Myers Squibb Company					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				J Med Chem 50: 5339-56 (2007) Article DOI: 10.1021/jm070245n BindingDB Entry DOI: 10.7270/Q2Q23XJ9
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM19012 (6-(4-{2-[(4-hydroxypiperidin-1-yl)methyl]phenyl}ph...) Show SMILES COc1ccc(cc1)-n1nc(C(N)=O)c2CCN(C(=O)c12)c1ccc(cc1)-c1ccccc1CN1CCC(O)CC1 Show InChI InChI=1S/C32H33N5O4/c1-41-26-12-10-24(11-13-26)37-30-28(29(34-37)31(33)39)16-19-36(32(30)40)23-8-6-21(7-9-23)27-5-3-2-4-22(27)20-35-17-14-25(38)15-18-35/h2-13,25,38H,14-20H2,1H3,(H2,33,39)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.290	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				J Med Chem 50: 5339-56 (2007) Article DOI: 10.1021/jm070245n BindingDB Entry DOI: 10.7270/Q2Q23XJ9
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM19011 (1-(4-methoxyphenyl)-7-oxo-6-{4-[2-(pyrrolidin-1-yl...) Show SMILES COc1ccc(cc1)-n1nc(C(N)=O)c2CCN(C(=O)c12)c1ccc(cc1)-c1ccccc1CN1CCCC1 Show InChI InChI=1S/C31H31N5O3/c1-39-25-14-12-24(13-15-25)36-29-27(28(33-36)30(32)37)16-19-35(31(29)38)23-10-8-21(9-11-23)26-7-3-2-6-22(26)20-34-17-4-5-18-34/h2-3,6-15H,4-5,16-20H2,1H3,(H2,32,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	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
Bristol-Myers Squibb Company					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				J Med Chem 50: 5339-56 (2007) Article DOI: 10.1021/jm070245n BindingDB Entry DOI: 10.7270/Q2Q23XJ9
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM18999 (3-(dimethylamino)-6-[4-(2-{[(3R)-3-hydroxypyrrolid...) Show SMILES COc1ccc(cc1)-n1nc(N(C)C)c2CCN(C(=O)c12)c1ccc(cc1)-c1ccccc1CN1CC[C@@H](O)C1 |r| Show InChI InChI=1S/C32H35N5O3/c1-34(2)31-29-17-19-36(32(39)30(29)37(33-31)25-12-14-27(40-3)15-13-25)24-10-8-22(9-11-24)28-7-5-4-6-23(28)20-35-18-16-26(38)21-35/h4-15,26,38H,16-21H2,1-3H3/t26-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.310	-53.7	n/a	n/a	n/a	n/a	n/a	7.0	22
Bristol-Myers Squibb Company					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				J Med Chem 50: 5339-56 (2007) Article DOI: 10.1021/jm070245n BindingDB Entry DOI: 10.7270/Q2Q23XJ9
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM18994 (6-[4-(2-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}phe...) Show SMILES COc1ccc(cc1)-n1nc(C#N)c2CCN(C(=O)c12)c1ccc(cc1)-c1ccccc1CN1CC[C@@H](O)C1 |r| Show InChI InChI=1S/C31H29N5O3/c1-39-26-12-10-24(11-13-26)36-30-28(29(18-32)33-36)15-17-35(31(30)38)23-8-6-21(7-9-23)27-5-3-2-4-22(27)19-34-16-14-25(37)20-34/h2-13,25,37H,14-17,19-20H2,1H3/t25-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.330	-53.6	n/a	n/a	n/a	n/a	n/a	7.0	22
Bristol-Myers Squibb Company					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				J Med Chem 50: 5339-56 (2007) Article DOI: 10.1021/jm070245n BindingDB Entry DOI: 10.7270/Q2Q23XJ9
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM19013 (6-[4-(2-{[bis(2-hydroxyethyl)amino]methyl}phenyl)p...) Show SMILES COc1ccc(cc1)-n1nc(C(N)=O)c2CCN(C(=O)c12)c1ccc(cc1)-c1ccccc1CN(CCO)CCO Show InChI InChI=1S/C31H33N5O5/c1-41-25-12-10-24(11-13-25)36-29-27(28(33-36)30(32)39)14-15-35(31(29)40)23-8-6-21(7-9-23)26-5-3-2-4-22(26)20-34(16-18-37)17-19-38/h2-13,37-38H,14-20H2,1H3,(H2,32,39)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	0.360	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				J Med Chem 50: 5339-56 (2007) Article DOI: 10.1021/jm070245n BindingDB Entry DOI: 10.7270/Q2Q23XJ9
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM19021 (1-{4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl...) Show SMILES COc1ccc(cc1)-n1nc(c2CCN(C(=O)c12)c1ccc(cc1)N1CCCCCC1=O)C(F)(F)F Show InChI InChI=1S/C26H25F3N4O3/c1-36-20-12-10-19(11-13-20)33-23-21(24(30-33)26(27,28)29)14-16-32(25(23)35)18-8-6-17(7-9-18)31-15-4-2-3-5-22(31)34/h6-13H,2-5,14-16H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.470	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				J Med Chem 50: 5339-56 (2007) Article DOI: 10.1021/jm070245n BindingDB Entry DOI: 10.7270/Q2Q23XJ9
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM19003 (6-[4-(2-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}phe...) Show SMILES COc1ccc(cc1)-n1nc(Cn2nccn2)c2CCN(C(=O)c12)c1ccc(cc1)-c1ccccc1CN1CC[C@@H](O)C1 |r| Show InChI InChI=1S/C33H33N7O3/c1-43-28-12-10-26(11-13-28)40-32-30(31(36-40)22-39-34-16-17-35-39)15-19-38(33(32)42)25-8-6-23(7-9-25)29-5-3-2-4-24(29)20-37-18-14-27(41)21-37/h2-13,16-17,27,41H,14-15,18-22H2,1H3/t27-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.480	-52.7	n/a	n/a	n/a	n/a	n/a	7.0	22
Bristol-Myers Squibb Company					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				J Med Chem 50: 5339-56 (2007) Article DOI: 10.1021/jm070245n BindingDB Entry DOI: 10.7270/Q2Q23XJ9
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM19017 (N-{4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl...) Show SMILES COc1ccc(cc1)-n1nc(c2CCN(C(=O)c12)c1ccc(cc1)N(C)C(C)=O)C(F)(F)F Show InChI InChI=1S/C23H21F3N4O3/c1-14(31)28(2)15-4-6-16(7-5-15)29-13-12-19-20(22(29)32)30(27-21(19)23(24,25)26)17-8-10-18(33-3)11-9-17/h4-11H,12-13H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				J Med Chem 50: 5339-56 (2007) Article DOI: 10.1021/jm070245n BindingDB Entry DOI: 10.7270/Q2Q23XJ9
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM19022 (1-(4-methoxyphenyl)-6-[4-(N-methylacetamido)phenyl...) Show SMILES COc1ccc(cc1)-n1nc(C(N)=O)c2CCN(C(=O)c12)c1ccc(cc1)N(C)C(C)=O Show InChI InChI=1S/C23H23N5O4/c1-14(29)26(2)15-4-6-16(7-5-15)27-13-12-19-20(22(24)30)25-28(21(19)23(27)31)17-8-10-18(32-3)11-9-17/h4-11H,12-13H2,1-3H3,(H2,24,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.610	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				J Med Chem 50: 5339-56 (2007) Article DOI: 10.1021/jm070245n BindingDB Entry DOI: 10.7270/Q2Q23XJ9
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM19001 (6-[4-(2-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}phe...) Show SMILES COc1ccc(cc1)-n1nc(c2CCN(C(=O)c12)c1ccc(cc1)-c1ccccc1CN1CC[C@@H](O)C1)-c1nnn[nH]1 |r| Show InChI InChI=1S/C31H30N8O3/c1-42-25-12-10-23(11-13-25)39-29-27(28(34-39)30-32-35-36-33-30)15-17-38(31(29)41)22-8-6-20(7-9-22)26-5-3-2-4-21(26)18-37-16-14-24(40)19-37/h2-13,24,40H,14-19H2,1H3,(H,32,33,35,36)/t24-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.630	-52.0	n/a	n/a	n/a	n/a	n/a	7.0	22
Bristol-Myers Squibb Company					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				J Med Chem 50: 5339-56 (2007) Article DOI: 10.1021/jm070245n BindingDB Entry DOI: 10.7270/Q2Q23XJ9
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM19002 (6-[4-(2-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}phe...) Show SMILES COc1ccc(cc1)-n1nc(Cn2ccnn2)c2CCN(C(=O)c12)c1ccc(cc1)-c1ccccc1CN1CC[C@@H](O)C1 |r| Show InChI InChI=1S/C33H33N7O3/c1-43-28-12-10-26(11-13-28)40-32-30(31(35-40)22-38-19-16-34-36-38)15-18-39(33(32)42)25-8-6-23(7-9-25)29-5-3-2-4-24(29)20-37-17-14-27(41)21-37/h2-13,16,19,27,41H,14-15,17-18,20-22H2,1H3/t27-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.670	-51.8	n/a	n/a	n/a	n/a	n/a	7.0	22
Bristol-Myers Squibb Company					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				J Med Chem 50: 5339-56 (2007) Article DOI: 10.1021/jm070245n BindingDB Entry DOI: 10.7270/Q2Q23XJ9
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50136680 (CHEMBL424660 | N-methyl-3-(1-naphthyloxy)-3-(2-thi...) Show SMILES CNCCC(Oc1cccc2ccccc12)c1cccs1 Show InChI InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	0.800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Lilly Research Laboratories Curated by PDSP Ki Database									Neuropharmacology 45: 935-44 (2003) Article DOI: 10.1016/s0028-3908(03)00268-5 BindingDB Entry DOI: 10.7270/Q2VQ318R
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM19005 (6-[4-(2-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}phe...) Show SMILES COc1ccc(cc1)-n1nc(Cn2cnnn2)c2CCN(C(=O)c12)c1ccc(cc1)-c1ccccc1CN1CC[C@@H](O)C1 |r| Show InChI InChI=1S/C32H32N8O3/c1-43-27-12-10-25(11-13-27)40-31-29(30(34-40)20-38-21-33-35-36-38)15-17-39(32(31)42)24-8-6-22(7-9-24)28-5-3-2-4-23(28)18-37-16-14-26(41)19-37/h2-13,21,26,41H,14-20H2,1H3/t26-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.850	-51.3	n/a	n/a	n/a	n/a	n/a	7.0	22
Bristol-Myers Squibb Company					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				J Med Chem 50: 5339-56 (2007) Article DOI: 10.1021/jm070245n BindingDB Entry DOI: 10.7270/Q2Q23XJ9
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM86421 (CAS_79617-96-2 | NSC_68617 | SERTRALINE) Show SMILES CNC1CCC(c2ccc(Cl)c(Cl)c2)c2ccccc12 Show InChI InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Lilly Research Laboratories Curated by PDSP Ki Database									Neuropharmacology 45: 935-44 (2003) Article DOI: 10.1016/s0028-3908(03)00268-5 BindingDB Entry DOI: 10.7270/Q2VQ318R
					More data for this Ligand-Target Pair				3D Structure (crystal)
Coagulation factor X (Homo sapiens (Human))	BDBM19007 (6-{4-[2-(aminomethyl)phenyl]phenyl}-1-(4-methoxyph...) Show SMILES COc1ccc(cc1)-n1nc(C(N)=O)c2CCN(C(=O)c12)c1ccc(cc1)-c1ccccc1CN Show InChI InChI=1S/C27H25N5O3/c1-35-21-12-10-20(11-13-21)32-25-23(24(30-32)26(29)33)14-15-31(27(25)34)19-8-6-17(7-9-19)22-5-3-2-4-18(22)16-28/h2-13H,14-16,28H2,1H3,(H2,29,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.970	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				J Med Chem 50: 5339-56 (2007) Article DOI: 10.1021/jm070245n BindingDB Entry DOI: 10.7270/Q2Q23XJ9
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM19006 (6-[4-(2-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}phe...) Show SMILES COc1ccc(cc1)-n1nc(Cn2ncnn2)c2CCN(C(=O)c12)c1ccc(cc1)-c1ccccc1CN1CC[C@@H](O)C1 |r| Show InChI InChI=1S/C32H32N8O3/c1-43-27-12-10-25(11-13-27)40-31-29(30(35-40)20-39-34-21-33-36-39)15-17-38(32(31)42)24-8-6-22(7-9-24)28-5-3-2-4-23(28)18-37-16-14-26(41)19-37/h2-13,21,26,41H,14-20H2,1H3/t26-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.10	-50.6	n/a	n/a	n/a	n/a	n/a	7.0	22
Bristol-Myers Squibb Company					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				J Med Chem 50: 5339-56 (2007) Article DOI: 10.1021/jm070245n BindingDB Entry DOI: 10.7270/Q2Q23XJ9
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM18993 (6-[4-(2-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}phe...) Show SMILES COc1ccc(cc1)-n1nc(C(=O)N(C)C)c2CCN(C(=O)c12)c1ccc(cc1)-c1ccccc1CN1CC[C@@H](O)C1 |r| Show InChI InChI=1S/C33H35N5O4/c1-35(2)32(40)30-29-17-19-37(33(41)31(29)38(34-30)25-12-14-27(42-3)15-13-25)24-10-8-22(9-11-24)28-7-5-4-6-23(28)20-36-18-16-26(39)21-36/h4-15,26,39H,16-21H2,1-3H3/t26-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.70	-49.6	n/a	n/a	n/a	n/a	n/a	7.0	22
Bristol-Myers Squibb Company					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				J Med Chem 50: 5339-56 (2007) Article DOI: 10.1021/jm070245n BindingDB Entry DOI: 10.7270/Q2Q23XJ9
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM18998 (6-[4-(2-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}phe...) Show SMILES CNc1nn(c2c1CCN(C2=O)c1ccc(cc1)-c1ccccc1CN1CC[C@@H](O)C1)-c1ccc(OC)cc1 |r| Show InChI InChI=1S/C31H33N5O3/c1-32-30-28-16-18-35(31(38)29(28)36(33-30)24-11-13-26(39-2)14-12-24)23-9-7-21(8-10-23)27-6-4-3-5-22(27)19-34-17-15-25(37)20-34/h3-14,25,37H,15-20H2,1-2H3,(H,32,33)/t25-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.70	-49.6	n/a	n/a	n/a	n/a	n/a	7.0	22
Bristol-Myers Squibb Company					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				J Med Chem 50: 5339-56 (2007) Article DOI: 10.1021/jm070245n BindingDB Entry DOI: 10.7270/Q2Q23XJ9
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM18997 (Pyrazolopyridinone analogue, 23 | tert-butyl N-{6-...) Show SMILES COc1ccc(cc1)-n1nc(N(C)C(=O)OC(C)(C)C)c2CCN(C(=O)c12)c1ccc(cc1)-c1ccccc1CN1CC[C@@H](O)C1 |r| Show InChI InChI=1S/C36H41N5O5/c1-36(2,3)46-35(44)38(4)33-31-19-21-40(34(43)32(31)41(37-33)27-14-16-29(45-5)17-15-27)26-12-10-24(11-13-26)30-9-7-6-8-25(30)22-39-20-18-28(42)23-39/h6-17,28,42H,18-23H2,1-5H3/t28-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2	-49.2	n/a	n/a	n/a	n/a	n/a	7.0	22
Bristol-Myers Squibb Company					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				J Med Chem 50: 5339-56 (2007) Article DOI: 10.1021/jm070245n BindingDB Entry DOI: 10.7270/Q2Q23XJ9
					More data for this Ligand-Target Pair
Retinoic acid receptor RXR-alpha (Homo sapiens (Human))	BDBM50052588 ((2E,4E,6Z)-7-(3-Methoxy-5,5,8,8-tetramethyl-5,6,7,...) Show SMILES COc1cc2c(cc1\C(C)=C/C=C/C(/C)=C/C(O)=O)C(C)(C)CCC2(C)C Show InChI InChI=1S/C24H32O3/c1-16(13-22(25)26)9-8-10-17(2)18-14-19-20(15-21(18)27-7)24(5,6)12-11-23(19,3)4/h8-10,13-15H,11-12H2,1-7H3,(H,25,26)/b9-8+,16-13+,17-10-	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	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Ligand Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of [3H]-Targretin binding to Retinoid X receptor RXR alpha				J Med Chem 39: 3229-34 (1996) Article DOI: 10.1021/jm960311d BindingDB Entry DOI: 10.7270/Q2ZW1K14
					More data for this Ligand-Target Pair
Retinoic acid receptor RXR-beta (Homo sapiens (Human))	BDBM50052588 ((2E,4E,6Z)-7-(3-Methoxy-5,5,8,8-tetramethyl-5,6,7,...) Show SMILES COc1cc2c(cc1\C(C)=C/C=C/C(/C)=C/C(O)=O)C(C)(C)CCC2(C)C Show InChI InChI=1S/C24H32O3/c1-16(13-22(25)26)9-8-10-17(2)18-14-19-20(15-21(18)27-7)24(5,6)12-11-23(19,3)4/h8-10,13-15H,11-12H2,1-7H3,(H,25,26)/b9-8+,16-13+,17-10-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Ligand Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of [3H]-Targretin binding to Retinoid X receptor RXR beta				J Med Chem 39: 3229-34 (1996) Article DOI: 10.1021/jm960311d BindingDB Entry DOI: 10.7270/Q2ZW1K14
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM19019 (1-(4-methoxyphenyl)-6-[4-(piperidin-1-yl)phenyl]-3...) Show SMILES COc1ccc(cc1)-n1nc(c2CCN(C(=O)c12)c1ccc(cc1)N1CCCCC1)C(F)(F)F Show InChI InChI=1S/C25H25F3N4O2/c1-34-20-11-9-19(10-12-20)32-22-21(23(29-32)25(26,27)28)13-16-31(24(22)33)18-7-5-17(6-8-18)30-14-3-2-4-15-30/h5-12H,2-4,13-16H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				J Med Chem 50: 5339-56 (2007) Article DOI: 10.1021/jm070245n BindingDB Entry DOI: 10.7270/Q2Q23XJ9
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM19000 (6-[4-(2-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}phe...) Show SMILES COc1ccc(cc1)-n1nc(c2CCN(C(=O)c12)c1ccc(cc1)-c1ccccc1CN1CC[C@@H](O)C1)-c1nnnn1C |r| Show InChI InChI=1S/C32H32N8O3/c1-37-31(33-35-36-37)29-28-16-18-39(32(42)30(28)40(34-29)24-11-13-26(43-2)14-12-24)23-9-7-21(8-10-23)27-6-4-3-5-22(27)19-38-17-15-25(41)20-38/h3-14,25,41H,15-20H2,1-2H3/t25-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.30	-48.8	n/a	n/a	n/a	n/a	n/a	7.0	22
Bristol-Myers Squibb Company					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				J Med Chem 50: 5339-56 (2007) Article DOI: 10.1021/jm070245n BindingDB Entry DOI: 10.7270/Q2Q23XJ9
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM50426352 (CHEMBL2321996) Show SMILES CN1CC=CC[C@@H](C1)c1ccc(Cl)c(Cl)c1 |r,c:3| Show InChI InChI=1S/C13H15Cl2N/c1-16-7-3-2-4-11(9-16)10-5-6-12(14)13(15)8-10/h2-3,5-6,8,11H,4,7,9H2,1H3/t11-/m0/s1	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	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
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant DAT expressed in HEK cells				ACS Med Chem Lett 4: 46-51 (2013) Article DOI: 10.1021/ml300262e BindingDB Entry DOI: 10.7270/Q2FQ9XXK
					More data for this Ligand-Target Pair
Retinoic acid receptor RXR-alpha (Homo sapiens (Human))	BDBM50290187 ((2E,4E)-3-Methyl-5-[(1R,2S)-2-(5,5,8,8-tetramethyl...) Show SMILES C\C(\C=C\[C@H]1CCC[C@@H]1c1ccc2c(c1)C(C)(C)CCC2(C)C)=C/C(O)=O Show InChI InChI=1S/C25H34O2/c1-17(15-23(26)27)9-10-18-7-6-8-20(18)19-11-12-21-22(16-19)25(4,5)14-13-24(21,2)3/h9-12,15-16,18,20H,6-8,13-14H2,1-5H3,(H,26,27)/b10-9+,17-15+/t18-,20+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of [3H]-9-cis-RA binding to Retinoid X receptor RXR alpha				Bioorg Med Chem Lett 7: 2393-2398 (1997) Article DOI: 10.1016/S0960-894X(97)00437-X BindingDB Entry DOI: 10.7270/Q2FB52XX
					More data for this Ligand-Target Pair
Retinoic acid receptor RXR-alpha (Homo sapiens (Human))	BDBM50290192 (3-Methyl-5-[5-(5,5,8,8-tetramethyl-5,6,7,8-tetrahy...) Show SMILES C\C(\C=C\[C@]12CC1(CCC2)c1ccc2c(c1)C(C)(C)CCC2(C)C)=C/C(O)=O Show InChI InChI=1S/C26H34O2/c1-18(15-22(27)28)9-12-25-10-6-11-26(25,17-25)19-7-8-20-21(16-19)24(4,5)14-13-23(20,2)3/h7-9,12,15-16H,6,10-11,13-14,17H2,1-5H3,(H,27,28)/b12-9+,18-15+/t25-,26?/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of [3H]-9-cis-RA binding to Retinoid X receptor RXR alpha				Bioorg Med Chem Lett 7: 2393-2398 (1997) Article DOI: 10.1016/S0960-894X(97)00437-X BindingDB Entry DOI: 10.7270/Q2FB52XX
					More data for this Ligand-Target Pair
Sodium-dependent noradrenaline transporter (Homo sapiens (Human))	BDBM50426355 (CHEMBL2321991) Show SMILES OCC[C@@]1(CCCNC1)c1ccc(Cl)c(Cl)c1 |r| Show InChI InChI=1S/C13H17Cl2NO/c14-11-3-2-10(8-12(11)15)13(5-7-17)4-1-6-16-9-13/h2-3,8,16-17H,1,4-7,9H2/t13-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant NET expressed in HEK cells				ACS Med Chem Lett 4: 46-51 (2013) Article DOI: 10.1021/ml300262e BindingDB Entry DOI: 10.7270/Q2FQ9XXK
					More data for this Ligand-Target Pair
Sodium-dependent noradrenaline transporter (Homo sapiens (Human))	BDBM35229 (3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N-met...) Show SMILES CNCCCN1c2ccccc2CCc2ccccc12 Show InChI InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	3.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Lilly Research Laboratories Curated by PDSP Ki Database									Neuropharmacology 45: 935-44 (2003) Article DOI: 10.1016/s0028-3908(03)00268-5 BindingDB Entry DOI: 10.7270/Q2VQ318R
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM18989 (Pyrazolopyridinone analogue, 11b | ethyl 6-[4-(2-{...) Show SMILES CCOC(=O)c1nn(c2c1CCN(C2=O)c1ccc(cc1)-c1ccccc1CN1CC[C@@H](O)C1)-c1ccc(OC)cc1 |r| Show InChI InChI=1S/C33H34N4O5/c1-3-42-33(40)30-29-17-19-36(32(39)31(29)37(34-30)25-12-14-27(41-2)15-13-25)24-10-8-22(9-11-24)28-7-5-4-6-23(28)20-35-18-16-26(38)21-35/h4-15,26,38H,3,16-21H2,1-2H3/t26-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	3.90	-47.5	n/a	n/a	n/a	n/a	n/a	7.0	22
Bristol-Myers Squibb Company					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				J Med Chem 50: 5339-56 (2007) Article DOI: 10.1021/jm070245n BindingDB Entry DOI: 10.7270/Q2Q23XJ9
					More data for this Ligand-Target Pair
Sodium-dependent noradrenaline transporter (Homo sapiens (Human))	BDBM50021218 ((S)-2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinoli...) Show SMILES CN1C[C@@H](c2ccccc2)c2cccc(N)c2C1 Show InChI InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3/t14-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant NET expressed in HEK cells				ACS Med Chem Lett 4: 46-51 (2013) Article DOI: 10.1021/ml300262e BindingDB Entry DOI: 10.7270/Q2FQ9XXK
					More data for this Ligand-Target Pair
Transporter (Rattus norvegicus (rat))	BDBM50005548 ((+)-2-Methyl-4-phenyl-1,2,3,4-tetrahydro-isoquinol...) Show SMILES CN1CC(c2ccccc2)c2cccc(N)c2C1 Show InChI InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3	Reactome pathway UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid UniChem Patents Similars	Article PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of NET in rat synaptosomal membrane				ACS Med Chem Lett 4: 46-51 (2013) Article DOI: 10.1021/ml300262e BindingDB Entry DOI: 10.7270/Q2FQ9XXK
					More data for this Ligand-Target Pair
Sodium-dependent noradrenaline transporter (Homo sapiens (Human))	BDBM50426353 (CHEMBL2321993) Show SMILES OCC[C@@]1(CCCNC1)c1cc2ccccc2o1 |r| Show InChI InChI=1S/C15H19NO2/c17-9-7-15(6-3-8-16-11-15)14-10-12-4-1-2-5-13(12)18-14/h1-2,4-5,10,16-17H,3,6-9,11H2/t15-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant NET expressed in HEK cells				ACS Med Chem Lett 4: 46-51 (2013) Article DOI: 10.1021/ml300262e BindingDB Entry DOI: 10.7270/Q2FQ9XXK
					More data for this Ligand-Target Pair
Retinoic acid receptor RXR-alpha (Homo sapiens (Human))	BDBM50052590 ((2E,4E,6Z)-7-(3-Ethoxy-5,5,8,8-tetramethyl-5,6,7,8...) Show SMILES CCOc1cc2c(cc1\C(C)=C/C=C/C(/C)=C/C(O)=O)C(C)(C)CCC2(C)C Show InChI InChI=1S/C25H34O3/c1-8-28-22-16-21-20(24(4,5)12-13-25(21,6)7)15-19(22)18(3)11-9-10-17(2)14-23(26)27/h9-11,14-16H,8,12-13H2,1-7H3,(H,26,27)/b10-9+,17-14+,18-11-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Ligand Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of [3H]-Targretin binding to Retinoid X receptor RXR alpha				J Med Chem 39: 3229-34 (1996) Article DOI: 10.1021/jm960311d BindingDB Entry DOI: 10.7270/Q2ZW1K14
					More data for this Ligand-Target Pair
Retinoic acid receptor RXR-alpha (Homo sapiens (Human))	BDBM50290188 ((2E,4E)-3-Methyl-5-[(1S,2R)-1-methyl-2-(5,5,8,8-te...) Show SMILES C\C(\C=C\[C@]1(C)CCC[C@@H]1c1ccc2c(c1)C(C)(C)CCC2(C)C)=C/C(O)=O Show InChI InChI=1S/C26H36O2/c1-18(16-23(27)28)11-13-26(6)12-7-8-20(26)19-9-10-21-22(17-19)25(4,5)15-14-24(21,2)3/h9-11,13,16-17,20H,7-8,12,14-15H2,1-6H3,(H,27,28)/b13-11+,18-16+/t20-,26+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of [3H]-9-cis-RA binding to Retinoid X receptor RXR alpha				Bioorg Med Chem Lett 7: 2393-2398 (1997) Article DOI: 10.1016/S0960-894X(97)00437-X BindingDB Entry DOI: 10.7270/Q2FB52XX
					More data for this Ligand-Target Pair
Retinoic acid receptor RXR-alpha (Homo sapiens (Human))	BDBM50290186 ((2E,4E)-3-Methyl-5-[(1R,2R)-1-methyl-2-(5,5,8,8-te...) Show SMILES C\C(\C=C\[C@@]1(C)CCC[C@@H]1c1ccc2c(c1)C(C)(C)CCC2(C)C)=C/C(O)=O Show InChI InChI=1S/C26H36O2/c1-18(16-23(27)28)11-13-26(6)12-7-8-20(26)19-9-10-21-22(17-19)25(4,5)15-14-24(21,2)3/h9-11,13,16-17,20H,7-8,12,14-15H2,1-6H3,(H,27,28)/b13-11+,18-16+/t20-,26-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of [3H]-9-cis-RA binding to Retinoid X receptor RXR alpha				Bioorg Med Chem Lett 7: 2393-2398 (1997) Article DOI: 10.1016/S0960-894X(97)00437-X BindingDB Entry DOI: 10.7270/Q2FB52XX
					More data for this Ligand-Target Pair
Retinoic acid receptor RXR-gamma (Homo sapiens (Human))	BDBM50052588 ((2E,4E,6Z)-7-(3-Methoxy-5,5,8,8-tetramethyl-5,6,7,...) Show SMILES COc1cc2c(cc1\C(C)=C/C=C/C(/C)=C/C(O)=O)C(C)(C)CCC2(C)C Show InChI InChI=1S/C24H32O3/c1-16(13-22(25)26)9-8-10-17(2)18-14-19-20(15-21(18)27-7)24(5,6)12-11-23(19,3)4/h8-10,13-15H,11-12H2,1-7H3,(H,25,26)/b9-8+,16-13+,17-10-	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	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Ligand Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of [3H]-Targretin binding to Retinoid X receptor RXR gamma				J Med Chem 39: 3229-34 (1996) Article DOI: 10.1021/jm960311d BindingDB Entry DOI: 10.7270/Q2ZW1K14
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM50426357 (CHEMBL2326695) Show SMILES OCC[C@@]1(CCCCNC1)c1ccc(Cl)c(Cl)c1 |r| Show InChI InChI=1S/C14H19Cl2NO/c15-12-4-3-11(9-13(12)16)14(6-8-18)5-1-2-7-17-10-14/h3-4,9,17-18H,1-2,5-8,10H2/t14-/m1/s1	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant DAT expressed in HEK cells				ACS Med Chem Lett 4: 46-51 (2013) Article DOI: 10.1021/ml300262e BindingDB Entry DOI: 10.7270/Q2FQ9XXK
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM18992 (6-[4-(2-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}phe...) Show SMILES CNC(=O)c1nn(c2c1CCN(C2=O)c1ccc(cc1)-c1ccccc1CN1CC[C@@H](O)C1)-c1ccc(OC)cc1 |r| Show InChI InChI=1S/C32H33N5O4/c1-33-31(39)29-28-16-18-36(32(40)30(28)37(34-29)24-11-13-26(41-2)14-12-24)23-9-7-21(8-10-23)27-6-4-3-5-22(27)19-35-17-15-25(38)20-35/h3-14,25,38H,15-20H2,1-2H3,(H,33,39)/t25-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	4.80	-47.0	n/a	n/a	n/a	n/a	n/a	7.0	22
Bristol-Myers Squibb Company					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				J Med Chem 50: 5339-56 (2007) Article DOI: 10.1021/jm070245n BindingDB Entry DOI: 10.7270/Q2Q23XJ9
					More data for this Ligand-Target Pair
Sodium-dependent noradrenaline transporter (Homo sapiens (Human))	BDBM50005548 ((+)-2-Methyl-4-phenyl-1,2,3,4-tetrahydro-isoquinol...) Show SMILES CN1CC(c2ccccc2)c2cccc(N)c2C1 Show InChI InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid UniChem Patents Similars	Article PubMed	5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant NET expressed in HEK cells				ACS Med Chem Lett 4: 46-51 (2013) Article DOI: 10.1021/ml300262e BindingDB Entry DOI: 10.7270/Q2FQ9XXK
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM50426352 (CHEMBL2321996) Show SMILES CN1CC=CC[C@@H](C1)c1ccc(Cl)c(Cl)c1 |r,c:3| Show InChI InChI=1S/C13H15Cl2N/c1-16-7-3-2-4-11(9-16)10-5-6-12(14)13(15)8-10/h2-3,5-6,8,11H,4,7,9H2,1H3/t11-/m0/s1	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant DAT expressed in HEK cells				ACS Med Chem Lett 4: 46-51 (2013) Article DOI: 10.1021/ml300262e BindingDB Entry DOI: 10.7270/Q2FQ9XXK
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50120704 (2-Naphthalen-1-yl-1,3,4,5-tetrahydro-azepino[5,4,3...) Show SMILES O=C1NCCc2c([nH]c3cccc1c23)-c1cccc2ccccc12 Show InChI InChI=1S/C21H16N2O/c24-21-17-9-4-10-18-19(17)16(11-12-22-21)20(23-18)15-8-3-6-13-5-1-2-7-14(13)15/h1-10,23H,11-12H2,(H,22,24)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research and Development Curated by ChEMBL					Assay Description In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1).				J Med Chem 45: 4961-74 (2002) BindingDB Entry DOI: 10.7270/Q2T152ZP
					More data for this Ligand-Target Pair

Displayed 1 to 50 (of 772 total )  |  Next  |  Last  >>

Jump to: