Compile Data Set for Download or QSAR

Found 31394 hits with Last Name = 'cho' 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
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 (Homo sapiens (Human))	BDBM533367 (US11220494, Example A25) Show SMILES CC(C)c1n(C)nc2c(F)cc(cc12)-c1nc(N[C@@H]2CCN(C[C@H]2O)S(C)(=O)=O)ncc1Cl |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The purpose CDK4/Cyclin D1 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) in the presence of small molecule inhibitors by us...				Citation and Details BindingDB Entry DOI: 10.7270/Q2XG9V9M
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 (Homo sapiens (Human))	BDBM462197 (US10766884, Example F15 | US11220494, Example F15) Show SMILES CC(C)(C)n1cnc2c(F)cc(cc12)-c1nc(N[C@@H]2CCN(C[C@H]2O)S(C)(=O)=O)ncc1F |r| Show InChI InChI=1S/C21H26F2N6O3S/c1-21(2,3)29-11-25-19-13(22)7-12(8-16(19)29)18-14(23)9-24-20(27-18)26-15-5-6-28(10-17(15)30)33(4,31)32/h7-9,11,15,17,30H,5-6,10H2,1-4H3,(H,24,26,27)/t15-,17-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The purpose CDK4/Cyclin D1 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) in the presence of small molecule inhibitors by us...				Citation and Details BindingDB Entry DOI: 10.7270/Q2XG9V9M
					More data for this Ligand-Target Pair
Type-1 angiotensin II receptor B (RAT)	BDBM50091105 (4''-Oxazol-2-yl-biphenyl-2-sulfonic acid (3,4-dime...) Show SMILES Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(cc2)-c2ncco2)c1C Show InChI InChI=1S/C20H17N3O4S/c1-13-14(2)22-27-19(13)23-28(24,25)18-6-4-3-5-17(18)15-7-9-16(10-8-15)20-21-11-12-26-20/h3-12,23H,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	>0.000100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Compound was evaluated for its binding affinity towards rat Angiotensin II receptor, type 1				J Med Chem 45: 3829-35 (2002) BindingDB Entry DOI: 10.7270/Q2Z60NDM
					More data for this Ligand-Target Pair
Type-1 angiotensin II receptor (Homo sapiens (Human))	BDBM50091105 (4''-Oxazol-2-yl-biphenyl-2-sulfonic acid (3,4-dime...) Show SMILES Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(cc2)-c2ncco2)c1C Show InChI InChI=1S/C20H17N3O4S/c1-13-14(2)22-27-19(13)23-28(24,25)18-6-4-3-5-17(18)15-7-9-16(10-8-15)20-21-11-12-26-20/h3-12,23H,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	>0.000100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Compound was evaluated for its binding affinity towards human Angiotensin II receptor, type 1				J Med Chem 45: 3829-35 (2002) BindingDB Entry DOI: 10.7270/Q2Z60NDM
					More data for this Ligand-Target Pair
Endothelin-1 receptor (Homo sapiens (Human))	BDBM50042235 (2-butyl-3-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4...) Show SMILES CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1 |t:4| Show InChI InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	PubMed	>0.000100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Compound was evaluated for its binding affinity towards human Endothelin A receptor				J Med Chem 45: 3829-35 (2002) BindingDB Entry DOI: 10.7270/Q2Z60NDM
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1 (Homo sapiens (Human))	BDBM50434903 (CHEMBL2385223) Show SMILES CC(C(=O)NCc1ccc(nc1OCc1ccccc1)C(F)(F)F)c1ccc(NS(C)(=O)=O)c(F)c1 Show InChI InChI=1S/C24H23F4N3O4S/c1-15(17-8-10-20(19(25)12-17)31-36(2,33)34)22(32)29-13-18-9-11-21(24(26,27)28)30-23(18)35-14-16-6-4-3-5-7-16/h3-12,15,31H,13-14H2,1-2H3,(H,29,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.00100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of N-arachidonoyldopamine-induced activity after 5 mins by FLIPR a...				Eur J Med Chem 64: 589-602 (2013) Article DOI: 10.1016/j.ejmech.2013.04.003 BindingDB Entry DOI: 10.7270/Q2BZ67FC
					More data for this Ligand-Target Pair
Endothelin-1 receptor (Homo sapiens (Human))	BDBM50122692 (CHEMBL282336 | N-[2'-(3,4-Dimethyl-isoxazol-5-ylsu...) Show SMILES CN(Cc1cc(ccc1-c1ccccc1S(=O)(=O)Nc1onc(C)c1C)-c1ncco1)C(=O)Cc1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C31H27F3N4O5S/c1-19-20(2)36-43-29(19)37-44(40,41)27-7-5-4-6-26(27)25-13-10-22(30-35-14-15-42-30)17-23(25)18-38(3)28(39)16-21-8-11-24(12-9-21)31(32,33)34/h4-15,17,37H,16,18H2,1-3H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.00100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Inhibitory activity against human endothelin A receptor expressed in CHO cells				J Med Chem 46: 125-37 (2002) Article DOI: 10.1021/jm020289q BindingDB Entry DOI: 10.7270/Q2348M3R
					More data for this Ligand-Target Pair
Endothelin-1 receptor (Homo sapiens (Human))	BDBM50122706 (2'-(3-Methyl-2-oxo-imidazolidin-1-ylmethyl)-4'-oxa...) Show SMILES CN1CCN(Cc2cc(ccc2-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)-c2ncco2)C1=O Show InChI InChI=1S/C25H25N5O5S/c1-16-17(2)27-35-23(16)28-36(32,33)22-7-5-4-6-21(22)20-9-8-18(24-26-10-13-34-24)14-19(20)15-30-12-11-29(3)25(30)31/h4-10,13-14,28H,11-12,15H2,1-3H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.00400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Inhibitory activity against human endothelin A receptor expressed in CHO cells				J Med Chem 46: 125-37 (2002) Article DOI: 10.1021/jm020289q BindingDB Entry DOI: 10.7270/Q2348M3R
					More data for this Ligand-Target Pair
Endothelin-1 receptor (Homo sapiens (Human))	BDBM50122693 (CHEMBL29346 | N-[2'-(3,4-Dimethyl-isoxazol-5-ylsul...) Show SMILES CN(Cc1cc(ccc1-c1ccccc1S(=O)(=O)Nc1onc(C)c1C)-c1ncco1)C(=O)CCc1ccccc1 Show InChI InChI=1S/C31H30N4O5S/c1-21-22(2)33-40-30(21)34-41(37,38)28-12-8-7-11-27(28)26-15-14-24(31-32-17-18-39-31)19-25(26)20-35(3)29(36)16-13-23-9-5-4-6-10-23/h4-12,14-15,17-19,34H,13,16,20H2,1-3H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.00400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Inhibitory activity against human endothelin A receptor expressed in CHO cells				J Med Chem 46: 125-37 (2002) Article DOI: 10.1021/jm020289q BindingDB Entry DOI: 10.7270/Q2348M3R
					More data for this Ligand-Target Pair
Endothelin-1 receptor (Homo sapiens (Human))	BDBM50122686 (1-Methyl-1H-indole-2-carboxylic acid [2'-(3,4-dime...) Show SMILES CN(Cc1cc(ccc1-c1ccccc1S(=O)(=O)Nc1onc(C)c1C)-c1ncco1)C(=O)c1cc2ccccc2n1C Show InChI InChI=1S/C32H29N5O5S/c1-20-21(2)34-42-30(20)35-43(39,40)29-12-8-6-10-26(29)25-14-13-23(31-33-15-16-41-31)17-24(25)19-36(3)32(38)28-18-22-9-5-7-11-27(22)37(28)4/h5-18,35H,19H2,1-4H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.00500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Inhibitory activity against human endothelin A receptor expressed in CHO cells				J Med Chem 46: 125-37 (2002) Article DOI: 10.1021/jm020289q BindingDB Entry DOI: 10.7270/Q2348M3R
					More data for this Ligand-Target Pair
Endothelin-1 receptor (Homo sapiens (Human))	BDBM50122694 (2'-(3,3-Dimethyl-2-oxo-pyrrolidin-1-ylmethyl)-4'-o...) Show SMILES Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(cc2CN2CCC(C)(C)C2=O)-c2ncco2)c1C Show InChI InChI=1S/C27H28N4O5S/c1-17-18(2)29-36-24(17)30-37(33,34)23-8-6-5-7-22(23)21-10-9-19(25-28-12-14-35-25)15-20(21)16-31-13-11-27(3,4)26(31)32/h5-10,12,14-15,30H,11,13,16H2,1-4H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.00500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Inhibitory activity against human endothelin A receptor expressed in CHO cells				J Med Chem 46: 125-37 (2002) Article DOI: 10.1021/jm020289q BindingDB Entry DOI: 10.7270/Q2348M3R
					More data for this Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (Escherichia coli)	BDBM8726 (5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...) Show SMILES Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl Show InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB	0.00700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair				3D Structure (crystal)
Endothelin-1 receptor (Homo sapiens (Human))	BDBM50122715 (3,5-Dichloro-N-[2'-(3,4-dimethyl-isoxazol-5-ylsulf...) Show SMILES CN(Cc1cc(ccc1-c1ccccc1S(=O)(=O)Nc1onc(C)c1C)-c1ncco1)C(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C29H24Cl2N4O5S/c1-17-18(2)33-40-27(17)34-41(37,38)26-7-5-4-6-25(26)24-9-8-19(28-32-10-11-39-28)12-21(24)16-35(3)29(36)20-13-22(30)15-23(31)14-20/h4-15,34H,16H2,1-3H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.00900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Inhibitory activity against human endothelin A receptor expressed in CHO cells				J Med Chem 46: 125-37 (2002) Article DOI: 10.1021/jm020289q BindingDB Entry DOI: 10.7270/Q2348M3R
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50154364 ((6R,10bS)-6-(4-Methylsulfanyl-phenyl)-1,2,3,5,6,10...) Show SMILES CSc1ccc(cc1)[C@H]1CN2CCC[C@H]2c2ccccc12 Show InChI InChI=1S/C19H21NS/c1-21-15-10-8-14(9-11-15)18-13-20-12-4-7-19(20)17-6-3-2-5-16(17)18/h2-3,5-6,8-11,18-19H,4,7,12-13H2,1H3/t18-,19+/m1/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.00900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description Binding affinity for serotonin transporter expresed in LCK PK1 cells				J Med Chem 47: 5258-64 (2004) Article DOI: 10.1021/jm049917p BindingDB Entry DOI: 10.7270/Q2QJ7GRZ
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50110577 (2-(2-((dimethylamino)methyl)phenylthio)-5-iodoanil...) Show SMILES CN(C)Cc1ccccc1Sc1ccc(I)cc1N Show InChI InChI=1S/C15H17IN2S/c1-18(2)10-11-5-3-4-6-14(11)19-15-8-7-12(16)9-13(15)17/h3-9H,10,17H2,1-2H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description Binding affinity for serotonin transporter expresed in LCK PK1 cells				J Med Chem 47: 5258-64 (2004) Article DOI: 10.1021/jm049917p BindingDB Entry DOI: 10.7270/Q2QJ7GRZ
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1 (Homo sapiens (Human))	BDBM50398494 (CHEMBL2177429) Show SMILES C[C@H](C(=O)NCc1ccc(nc1N1CCC(C)CC1)C(F)(F)F)c1ccc(NS(C)(=O)=O)c(F)c1 |r| Show InChI InChI=1S/C23H28F4N4O3S/c1-14-8-10-31(11-9-14)21-17(5-7-20(29-21)23(25,26)27)13-28-22(32)15(2)16-4-6-19(18(24)12-16)30-35(3,33)34/h4-7,12,14-15,30H,8-11,13H2,1-3H3,(H,28,32)/t15-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of N-acetyldopamine-induced activity after 5 mins by FLIPR assay				J Med Chem 55: 8392-408 (2012) Article DOI: 10.1021/jm300780p BindingDB Entry DOI: 10.7270/Q2TX3GH1
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1 (Homo sapiens (Human))	BDBM50398494 (CHEMBL2177429) Show SMILES C[C@H](C(=O)NCc1ccc(nc1N1CCC(C)CC1)C(F)(F)F)c1ccc(NS(C)(=O)=O)c(F)c1 |r| Show InChI InChI=1S/C23H28F4N4O3S/c1-14-8-10-31(11-9-14)21-17(5-7-20(29-21)23(25,26)27)13-28-22(32)15(2)16-4-6-19(18(24)12-16)30-35(3,33)34/h4-7,12,14-15,30H,8-11,13H2,1-3H3,(H,28,32)/t15-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of N-acetyldopamine-induced activity after 5 mins by FLIPR assay				Bioorg Med Chem 21: 6657-64 (2013) Article DOI: 10.1016/j.bmc.2013.08.015 BindingDB Entry DOI: 10.7270/Q26Q1ZPN
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1 (Homo sapiens (Human))	BDBM50398494 (CHEMBL2177429) Show SMILES C[C@H](C(=O)NCc1ccc(nc1N1CCC(C)CC1)C(F)(F)F)c1ccc(NS(C)(=O)=O)c(F)c1 |r| Show InChI InChI=1S/C23H28F4N4O3S/c1-14-8-10-31(11-9-14)21-17(5-7-20(29-21)23(25,26)27)13-28-22(32)15(2)16-4-6-19(18(24)12-16)30-35(3,33)34/h4-7,12,14-15,30H,8-11,13H2,1-3H3,(H,28,32)/t15-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of N-acetyldopamine-induced activity after 5 mins by FLIPR assay				J Med Chem 55: 8392-408 (2012) Article DOI: 10.1021/jm300780p BindingDB Entry DOI: 10.7270/Q2TX3GH1
					More data for this Ligand-Target Pair
Endothelin-1 receptor (Homo sapiens (Human))	BDBM50122712 (CHEMBL440780 | N-[2'-(3,4-Dimethyl-isoxazol-5-ylsu...) Show SMILES CN(Cc1cc(ccc1-c1ccccc1S(=O)(=O)Nc1onc(C)c1C)-c1ncco1)C(=O)Cc1ccccc1 Show InChI InChI=1S/C30H28N4O5S/c1-20-21(2)32-39-29(20)33-40(36,37)27-12-8-7-11-26(27)25-14-13-23(30-31-15-16-38-30)18-24(25)19-34(3)28(35)17-22-9-5-4-6-10-22/h4-16,18,33H,17,19H2,1-3H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Inhibitory activity against human endothelin A receptor expressed in CHO cells				J Med Chem 46: 125-37 (2002) Article DOI: 10.1021/jm020289q BindingDB Entry DOI: 10.7270/Q2348M3R
					More data for this Ligand-Target Pair
Endothelin-1 receptor (Homo sapiens (Human))	BDBM50122676 (CHEMBL274489 | N-[2'-(4,5-Dimethyl-isoxazol-3-ylsu...) Show SMILES CN(C(=O)CC(C)(C)C)c1cc(ccc1-c1ccccc1S(=O)(=O)Nc1noc(C)c1C)-c1ncco1 Show InChI InChI=1S/C27H30N4O5S/c1-17-18(2)36-29-25(17)30-37(33,34)23-10-8-7-9-21(23)20-12-11-19(26-28-13-14-35-26)15-22(20)31(6)24(32)16-27(3,4)5/h7-15H,16H2,1-6H3,(H,29,30)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Inhibitory activity against human endothelin A receptor expressed in CHO cells				J Med Chem 46: 125-37 (2002) Article DOI: 10.1021/jm020289q BindingDB Entry DOI: 10.7270/Q2348M3R
					More data for this Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM18793 (6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]...) Show SMILES CC1(C)N=C(N)N=C(N)N1OCCCOc1cc(Cl)c(Cl)cc1Cl |t:3,6| Show InChI InChI=1S/C14H18Cl3N5O2/c1-14(2)21-12(18)20-13(19)22(14)24-5-3-4-23-11-7-9(16)8(15)6-10(11)17/h6-7H,3-5H2,1-2H3,(H4,18,19,20,21)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents	PDB Article PubMed	0.0110	-62.5	0.570	n/a	n/a	n/a	n/a	7.0	25
Mahidol University					Assay Description The concentration of inhibitor that inhibited 50% of the parasite growth (IC50) was determined from the sigmoidal curve obtained by plotting the perc...				Nat Struct Biol 10: 257-65 (2003) Article DOI: 10.1038/nsb921 BindingDB Entry DOI: 10.7270/Q2HH6HBD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50110577 (2-(2-((dimethylamino)methyl)phenylthio)-5-iodoanil...) Show SMILES CN(C)Cc1ccccc1Sc1ccc(I)cc1N Show InChI InChI=1S/C15H17IN2S/c1-18(2)10-11-5-3-4-6-14(11)19-15-8-7-12(16)9-13(15)17/h3-9H,10,17H2,1-2H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.0130	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description In vitro binding affinity of the compound in LLC-PK1 cells by SERT binding assay by using [125I]-IDAM as a radioligand				J Med Chem 45: 4716-23 (2002) BindingDB Entry DOI: 10.7270/Q23N22RJ
					More data for this Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM18793 (6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]...) Show SMILES CC1(C)N=C(N)N=C(N)N1OCCCOc1cc(Cl)c(Cl)cc1Cl |t:3,6| Show InChI InChI=1S/C14H18Cl3N5O2/c1-14(2)21-12(18)20-13(19)22(14)24-5-3-4-23-11-7-9(16)8(15)6-10(11)17/h6-7H,3-5H2,1-2H3,(H4,18,19,20,21)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents	PDB Article PubMed	0.0200	-61.1	2.30	n/a	n/a	n/a	n/a	7.0	25
Mahidol University					Assay Description The concentration of inhibitor that inhibited 50% of the parasite growth (IC50) was determined from the sigmoidal curve obtained by plotting the perc...				Nat Struct Biol 10: 257-65 (2003) Article DOI: 10.1038/nsb921 BindingDB Entry DOI: 10.7270/Q2HH6HBD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Endothelin-1 receptor (Homo sapiens (Human))	BDBM50122707 (CHEMBL281659 | N-[2'-(3,4-Dimethyl-isoxazol-5-ylsu...) Show SMILES CN(Cc1cc(ccc1-c1ccccc1S(=O)(=O)Nc1onc(C)c1C)-c1ncco1)C(=O)CC(C)(C)C Show InChI InChI=1S/C28H32N4O5S/c1-18-19(2)30-37-26(18)31-38(34,35)24-10-8-7-9-23(24)22-12-11-20(27-29-13-14-36-27)15-21(22)17-32(6)25(33)16-28(3,4)5/h7-15,31H,16-17H2,1-6H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Inhibitory activity against human endothelin A receptor expressed in CHO cells				J Med Chem 46: 125-37 (2002) Article DOI: 10.1021/jm020289q BindingDB Entry DOI: 10.7270/Q2348M3R
					More data for this Ligand-Target Pair
Endothelin-1 receptor (Homo sapiens (Human))	BDBM50122697 (2'-[(Methyl-phenyl-amino)-methyl]-4'-oxazol-2-yl-b...) Show SMILES CN(Cc1cc(ccc1-c1ccccc1S(=O)(=O)Nc1onc(C)c1C)-c1ncco1)c1ccccc1 Show InChI InChI=1S/C28H26N4O4S/c1-19-20(2)30-36-27(19)31-37(33,34)26-12-8-7-11-25(26)24-14-13-21(28-29-15-16-35-28)17-22(24)18-32(3)23-9-5-4-6-10-23/h4-17,31H,18H2,1-3H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.0200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Inhibitory activity against human endothelin A receptor expressed in CHO cells				J Med Chem 46: 125-37 (2002) Article DOI: 10.1021/jm020289q BindingDB Entry DOI: 10.7270/Q2348M3R
					More data for this Ligand-Target Pair
Endothelin-1 receptor (Homo sapiens (Human))	BDBM50122700 (4'-Oxazol-2-yl-2'-(3-trifluoromethyl-pyrazol-1-ylm...) Show SMILES Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(cc2Cn2ccc(n2)C(F)(F)F)-c2ncco2)c1C Show InChI InChI=1S/C25H20F3N5O4S/c1-15-16(2)31-37-23(15)32-38(34,35)21-6-4-3-5-20(21)19-8-7-17(24-29-10-12-36-24)13-18(19)14-33-11-9-22(30-33)25(26,27)28/h3-13,32H,14H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Inhibitory activity against human endothelin A receptor expressed in CHO cells				J Med Chem 46: 125-37 (2002) Article DOI: 10.1021/jm020289q BindingDB Entry DOI: 10.7270/Q2348M3R
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1 (Homo sapiens (Human))	BDBM50049553 (CHEMBL2177428) Show SMILES CC(C(=O)NCc1ccc(nc1N1CCC(C)CC1)C(F)(F)F)c1ccc(NS(C)(=O)=O)c(F)c1 Show InChI InChI=1S/C23H28F4N4O3S/c1-14-8-10-31(11-9-14)21-17(5-7-20(29-21)23(25,26)27)13-28-22(32)15(2)16-4-6-19(18(24)12-16)30-35(3,33)34/h4-7,12,14-15,30H,8-11,13H2,1-3H3,(H,28,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.0200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of N-arachidonoyl dopamine-induced activation by FLIPR assay				Bioorg Med Chem Lett 25: 2326-30 (2015) Article DOI: 10.1016/j.bmcl.2015.04.024 BindingDB Entry DOI: 10.7270/Q2Z60QSC
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1 (Homo sapiens (Human))	BDBM50061298 (CHEMBL3393837) Show SMILES CC1CCN(CC1)c1nc(ccc1CNC(=O)Nc1cccc2cnccc12)C(F)(F)F Show InChI InChI=1S/C23H24F3N5O/c1-15-8-11-31(12-9-15)21-17(5-6-20(30-21)23(24,25)26)14-28-22(32)29-19-4-2-3-16-13-27-10-7-18(16)19/h2-7,10,13,15H,8-9,11-12,14H2,1H3,(H2,28,29,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Shenyang Pharmaceutical University Curated by ChEMBL					Assay Description Antagonist activity at human TRPV1 assessed as inhibition of NADA-induced effect at 1 uM by FLIPR assay				Bioorg Med Chem Lett 25: 803-6 (2015) Article DOI: 10.1016/j.bmcl.2014.12.086 BindingDB Entry DOI: 10.7270/Q2JD4ZG3
					More data for this Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium vivax (malaria parasite P. vivax))	BDBM18788 (6-ethyl-5-phenylpyrimidine-2,4-diamine | CHEMBL221...) Show SMILES CCc1nc(N)nc(N)c1-c1ccccc1 Show InChI InChI=1S/C12H14N4/c1-2-9-10(8-6-4-3-5-7-8)11(13)16-12(14)15-9/h3-7H,2H2,1H3,(H4,13,14,15,16)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	0.0300	-60.1	1.82E+3	n/a	n/a	n/a	n/a	7.0	25
National Center for Genetic Engineering and Biotechnology at Thailand					Assay Description Nineteen Pyr analogs were studied for their inhibition activity against cells expressing either WT or SP21 mutant PvDHFR-TS. The assays were conducte...				Antimicrob Agents Chemother 50: 3631-7 (2006) Article DOI: 10.1128/AAC.00448-06 BindingDB Entry DOI: 10.7270/Q2N8781P
					More data for this Ligand-Target Pair				3D Structure (crystal)
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50228440 (5-chloro-2-(2-((dimethylamino)methyl)-4-(2-fluoroe...) Show SMILES CN(C)Cc1cc(OCCF)ccc1Sc1ccc(Cl)cc1N Show InChI InChI=1S/C17H20ClFN2OS/c1-21(2)11-12-9-14(22-8-7-19)4-6-16(12)23-17-5-3-13(18)10-15(17)20/h3-6,9-10H,7-8,11,20H2,1-2H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description Displacement of [125I]5-iodo-2-[[2,2-[(dimethylamino)methyl]phenyl]thio]benzyl alcohol from SERT expressed in LLCPK1 cells				J Med Chem 50: 6673-84 (2007) Article DOI: 10.1021/jm070685e BindingDB Entry DOI: 10.7270/Q22B8XRR
					More data for this Ligand-Target Pair
Endothelin-1 receptor (Homo sapiens (Human))	BDBM50122681 (CHEMBL27855 | N-[2'-(3,4-Dimethyl-isoxazol-5-ylsul...) Show SMILES CN(Cc1cc(ccc1-c1ccccc1S(=O)(=O)Nc1onc(C)c1C)-c1ncco1)C(=O)C(C)(C)C Show InChI InChI=1S/C27H30N4O5S/c1-17-18(2)29-36-24(17)30-37(33,34)23-10-8-7-9-22(23)21-12-11-19(25-28-13-14-35-25)15-20(21)16-31(6)26(32)27(3,4)5/h7-15,30H,16H2,1-6H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Inhibitory activity against human endothelin A receptor expressed in CHO cells				J Med Chem 46: 125-37 (2002) Article DOI: 10.1021/jm020289q BindingDB Entry DOI: 10.7270/Q2348M3R
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1 (Homo sapiens (Human))	BDBM50128922 (CHEMBL3627950) Show SMILES CC(C(=O)NCc1ccc(cc1SC1CCCC1)C(F)(F)F)c1ccc(NS(C)(=O)=O)c(F)c1 Show InChI InChI=1S/C23H26F4N2O3S2/c1-14(15-8-10-20(19(24)11-15)29-34(2,31)32)22(30)28-13-16-7-9-17(23(25,26)27)12-21(16)33-18-5-3-4-6-18/h7-12,14,18,29H,3-6,13H2,1-2H3,(H,28,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Antagonist activity at human TRPV1 heterologously expressed in CHO cells assessed as inhibition of NADA-induced activation by FLIPR assay				Bioorg Med Chem 23: 6844-54 (2015) Article DOI: 10.1016/j.bmc.2015.10.001 BindingDB Entry DOI: 10.7270/Q2DZ0B4X
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1 (Homo sapiens (Human))	BDBM50128911 (CHEMBL3627723) Show SMILES C[C@H](C(=O)NCc1ccc(cc1SC1CCCCC1)C(F)(F)F)c1ccc(NS(C)(=O)=O)c(F)c1 |r| Show InChI InChI=1S/C24H28F4N2O3S2/c1-15(16-9-11-21(20(25)12-16)30-35(2,32)33)23(31)29-14-17-8-10-18(24(26,27)28)13-22(17)34-19-6-4-3-5-7-19/h8-13,15,19,30H,3-7,14H2,1-2H3,(H,29,31)/t15-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Antagonist activity at human TRPV1 heterologously expressed in CHO cells assessed as inhibition of NADA-induced activation by FLIPR assay				Bioorg Med Chem 23: 6844-54 (2015) Article DOI: 10.1016/j.bmc.2015.10.001 BindingDB Entry DOI: 10.7270/Q2DZ0B4X
					More data for this Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase [N51I,C59R,S108N,I164L] (Plasmodium falciparum (isolate K1 / Thailand))	BDBM18793 (6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]...) Show SMILES CC1(C)N=C(N)N=C(N)N1OCCCOc1cc(Cl)c(Cl)cc1Cl |t:3,6| Show InChI InChI=1S/C14H18Cl3N5O2/c1-14(2)21-12(18)20-13(19)22(14)24-5-3-4-23-11-7-9(16)8(15)6-10(11)17/h6-7H,3-5H2,1-2H3,(H4,18,19,20,21)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents	PDB Article PubMed	0.0370	-59.5	18	n/a	n/a	n/a	n/a	7.0	25
Mahidol University					Assay Description The concentration of inhibitor that inhibited 50% of the parasite growth (IC50) was determined from the sigmoidal curve obtained by plotting the perc...				Nat Struct Biol 10: 257-65 (2003) Article DOI: 10.1038/nsb921 BindingDB Entry DOI: 10.7270/Q2HH6HBD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Endothelin-1 receptor (Homo sapiens (Human))	BDBM50122713 (CHEMBL282359 | N-[2'-(3,4-Dimethyl-isoxazol-5-ylsu...) Show SMILES CN(Cc1cc(ccc1-c1ccccc1S(=O)(=O)Nc1onc(C)c1C)-c1ncco1)C(=O)c1ccccc1 Show InChI InChI=1S/C29H26N4O5S/c1-19-20(2)31-38-27(19)32-39(35,36)26-12-8-7-11-25(26)24-14-13-22(28-30-15-16-37-28)17-23(24)18-33(3)29(34)21-9-5-4-6-10-21/h4-17,32H,18H2,1-3H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.0400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Inhibitory activity against human endothelin A receptor expressed in CHO cells				J Med Chem 46: 125-37 (2002) Article DOI: 10.1021/jm020289q BindingDB Entry DOI: 10.7270/Q2348M3R
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1 (Homo sapiens (Human))	BDBM176555 (US9120756, 17) Show SMILES C[C@H](C(=O)NCc1cc(nn1-c1cccc(Cl)c1)C(C)(C)C)c1ccc(NS(C)(=O)=O)c(F)c1 Show InChI InChI=1S/C24H28ClFN4O3S/c1-15(16-9-10-21(20(26)11-16)29-34(5,32)33)23(31)27-14-19-13-22(24(2,3)4)28-30(19)18-8-6-7-17(25)12-18/h6-13,15,29H,14H2,1-5H3,(H,27,31)/t15-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.0400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of NADA-induced intracellular calcium level preincubated with cells ...				Bioorg Med Chem Lett 27: 4383-4388 (2017) Article DOI: 10.1016/j.bmcl.2017.08.020 BindingDB Entry DOI: 10.7270/Q2CF9SPD
					More data for this Ligand-Target Pair
Endothelin-1 receptor (Homo sapiens (Human))	BDBM50122698 (CHEMBL28863 | N-[2'-(3,4-Dimethyl-isoxazol-5-ylsul...) Show SMILES CC(C)C(=O)N(C)Cc1cc(ccc1-c1ccccc1S(=O)(=O)Nc1onc(C)c1C)-c1ncco1 Show InChI InChI=1S/C26H28N4O5S/c1-16(2)26(31)30(5)15-20-14-19(25-27-12-13-34-25)10-11-21(20)22-8-6-7-9-23(22)36(32,33)29-24-17(3)18(4)28-35-24/h6-14,16,29H,15H2,1-5H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.0400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Inhibitory activity against human endothelin A receptor expressed in CHO cells				J Med Chem 46: 125-37 (2002) Article DOI: 10.1021/jm020289q BindingDB Entry DOI: 10.7270/Q2348M3R
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1 (Rattus norvegicus (rat))	BDBM50366620 (RESINIFERATOXIN) Show SMILES COc1cc(CC(=O)OCC2=C[C@H]3[C@H]4OC5(Cc6ccccc6)O[C@@]4(C[C@@H](C)[C@]3(O5)[C@@H]3C=C(C)C(=O)[C@@]3(O)C2)C(C)=C)ccc1O |r,t:10,35,TLB:23:15:12:24.25.26,THB:16:15:12:24.25.26| Show InChI InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3/t23-,27+,30-,33-,34-,35+,36?,37-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.0426	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Displacement of [3H]RTX form rat TRPV1 receptor expressed in CHO/VR1 cell system				Bioorg Med Chem 17: 690-8 (2009) Article DOI: 10.1016/j.bmc.2008.11.085 BindingDB Entry DOI: 10.7270/Q2CJ8FCW
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1 (Rattus norvegicus (rat))	BDBM50366620 (RESINIFERATOXIN) Show SMILES COc1cc(CC(=O)OCC2=C[C@H]3[C@H]4OC5(Cc6ccccc6)O[C@@]4(C[C@@H](C)[C@]3(O5)[C@@H]3C=C(C)C(=O)[C@@]3(O)C2)C(C)=C)ccc1O |r,t:10,35,TLB:23:15:12:24.25.26,THB:16:15:12:24.25.26| Show InChI InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3/t23-,27+,30-,33-,34-,35+,36?,37-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.0430	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Displacement of [3H]RTX from rat TRV1 expressed in CHO cells by competitive binding assay				Bioorg Med Chem Lett 21: 299-302 (2010) Article DOI: 10.1016/j.bmcl.2010.11.012 BindingDB Entry DOI: 10.7270/Q2J967BB
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1 (Homo sapiens (Human))	BDBM606126 (4-[(1R)-1- aminopropyl]- 6-(dimethyl- amino)-2-{6-...) Show SMILES CC[C@@H](N)c1nc(cc2C(=O)N(Cc12)c1cccc(n1)-c1nnc2CC[C@H](C)n12)N(C)C |r| Show InChI	PDB NCI pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		<0.0450	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2SF317X
					More data for this Ligand-Target Pair
Endothelin-1 receptor (Homo sapiens (Human))	BDBM50122684 (2'-(4,4-Dimethyl-2-oxo-pyrrolidin-1-ylmethyl)-4'-o...) Show SMILES Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(cc2CN2CC(C)(C)CC2=O)-c2ncco2)c1C Show InChI InChI=1S/C27H28N4O5S/c1-17-18(2)29-36-25(17)30-37(33,34)23-8-6-5-7-22(23)21-10-9-19(26-28-11-12-35-26)13-20(21)15-31-16-27(3,4)14-24(31)32/h5-13,30H,14-16H2,1-4H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.0450	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Inhibitory activity against human endothelin A receptor expressed in CHO cells				J Med Chem 46: 125-37 (2002) Article DOI: 10.1021/jm020289q BindingDB Entry DOI: 10.7270/Q2348M3R
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50119550 (5-Chloro-2-(2-dimethylaminomethyl-phenylsulfanyl)-...) Show SMILES CN(C)Cc1ccccc1Sc1cc(F)c(Cl)cc1N Show InChI InChI=1S/C15H16ClFN2S/c1-19(2)9-10-5-3-4-6-14(10)20-15-8-12(17)11(16)7-13(15)18/h3-8H,9,18H2,1-2H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	PubMed	0.0500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description In vitro binding affinity of the compound in LLC-PK1 cells by SERT binding assay by using [125I]-IDAM as a radioligand				J Med Chem 45: 4716-23 (2002) BindingDB Entry DOI: 10.7270/Q23N22RJ
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1 (Homo sapiens (Human))	BDBM606137 (US11684616, Example 100) Show SMILES CCn1cnnc1-c1cccc(n1)N1Cc2c(cc(nc2C(C)(C)N)N2CCC[C@H]2C)C1=O |r| Show InChI	PDB NCI pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		<0.0500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2SF317X
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50228439 (5-bromo-2-(2-((dimethylamino)methyl)-4-(2-fluoroet...) Show SMILES CN(C)Cc1cc(OCCF)ccc1Sc1ccc(Br)cc1N Show InChI InChI=1S/C17H20BrFN2OS/c1-21(2)11-12-9-14(22-8-7-19)4-6-16(12)23-17-5-3-13(18)10-15(17)20/h3-6,9-10H,7-8,11,20H2,1-2H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description Displacement of [125I]5-iodo-2-[[2,2-[(dimethylamino)methyl]phenyl]thio]benzyl alcohol from SERT expressed in LLCPK1 cells				J Med Chem 50: 6673-84 (2007) Article DOI: 10.1021/jm070685e BindingDB Entry DOI: 10.7270/Q22B8XRR
					More data for this Ligand-Target Pair
Endothelin-1 receptor (Homo sapiens (Human))	BDBM50122690 (CHEMBL28963 | N-Cyclopropyl-N-[2'-(3,4-dimethyl-is...) Show SMILES CC(C)C(=O)N(Cc1cc(ccc1-c1ccccc1S(=O)(=O)Nc1onc(C)c1C)-c1ncco1)C1CC1 Show InChI InChI=1S/C28H30N4O5S/c1-17(2)28(33)32(22-10-11-22)16-21-15-20(27-29-13-14-36-27)9-12-23(21)24-7-5-6-8-25(24)38(34,35)31-26-18(3)19(4)30-37-26/h5-9,12-15,17,22,31H,10-11,16H2,1-4H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Inhibitory activity against human endothelin A receptor expressed in CHO cells				J Med Chem 46: 125-37 (2002) Article DOI: 10.1021/jm020289q BindingDB Entry DOI: 10.7270/Q2348M3R
					More data for this Ligand-Target Pair
Endothelin-1 receptor (Homo sapiens (Human))	BDBM50122696 (CHEMBL281549 | N-[2'-(3,4-Dimethyl-isoxazol-5-ylsu...) Show SMILES CN(Cc1cc(ccc1-c1ccccc1S(=O)(=O)Nc1onc(C)c1C)-c1ncco1)C(=O)CC(F)(F)F Show InChI InChI=1S/C25H23F3N4O5S/c1-15-16(2)30-37-23(15)31-38(34,35)21-7-5-4-6-20(21)19-9-8-17(24-29-10-11-36-24)12-18(19)14-32(3)22(33)13-25(26,27)28/h4-12,31H,13-14H2,1-3H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.0500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Inhibitory activity against human endothelin A receptor expressed in CHO cells				J Med Chem 46: 125-37 (2002) Article DOI: 10.1021/jm020289q BindingDB Entry DOI: 10.7270/Q2348M3R
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1 (Homo sapiens (Human))	BDBM606115 (4-(2- aminopropan- 2-yl)-2-{6- [(5S)-5-methyl- 6,7...) Show SMILES C[C@@H]1CCCN1c1cc2C(=O)N(Cc2c(n1)C(C)(C)N)c1cccc(n1)-c1nnc2CC[C@H](C)n12 |r| Show InChI	PDB NCI pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		<0.0500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2SF317X
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1 (Homo sapiens (Human))	BDBM606114 (4-[(1S)-1- aminopropyl]- 2-{6-[(5$#958;)-5- ethyl-...) Show SMILES CC[C@H](N)c1nc(cc2C(=O)N(Cc12)c1cccc(n1)-c1nnc2CC[C@@H](CC)n12)N1CCC[C@H]1C |r| Show InChI	PDB NCI pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		<0.0500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2SF317X
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1 (Homo sapiens (Human))	BDBM606118 (4-[(1R)-1- aminopropyl]- 2-{6-[(5R)-5- (hydroxy- m...) Show SMILES CC[C@@H](N)c1nc(cc2C(=O)N(Cc12)c1cccc(n1)-c1nnc2CC[C@H](CO)n12)N(C)C(C)C |r| Show InChI	PDB NCI pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		<0.0500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2SF317X
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1 (Homo sapiens (Human))	BDBM606123 (4-[(1$#958;)-1- aminoethyl]-2- {6-[(5$#958;)-5- me...) Show SMILES C[C@@H](N)c1nc(cc2C(=O)N(Cc12)c1cccc(n1)-c1nnc2CC[C@@H](C)n12)N1CCC[C@H]1C |r| Show InChI	PDB NCI pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		<0.0500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2SF317X
					More data for this Ligand-Target Pair

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