Compile Data Set for Download or QSAR

Found 1953 hits with Last Name = 'davis' and Initial = 'a'   

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
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM13925 ((3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl ...) Show SMILES [H][C@]1(C[C@]2([H])CCO[C@]2([H])C1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(CO)cc1 |r| Show InChI InChI=1S/C29H40N2O7S/c1-20(2)17-31(39(35,36)25-10-8-22(19-32)9-11-25)18-27(33)26(14-21-6-4-3-5-7-21)30-29(34)38-24-15-23-12-13-37-28(23)16-24/h3-11,20,23-24,26-28,32-33H,12-19H2,1-2H3,(H,30,34)/t23-,24+,26-,27+,28+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.00350	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kumamoto University Graduate School of Medical and Pharmaceutical Sciences Curated by ChEMBL					Assay Description Inhibition of HIV1 protease dimerization in MT2 cells				J Biol Chem 282: 28709-20 (2007) Article DOI: 10.1074/jbc.M703938200 BindingDB Entry DOI: 10.7270/Q2JS9T6J
					More data for this Ligand-Target Pair				3D Structure (crystal)
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM4685 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccc(OCc2csc(C)n2)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r| Show InChI InChI=1S/C33H41N3O10S2/c1-20(2)14-36(48(39,40)25-8-9-29-30(13-25)45-19-44-29)15-28(37)27(35-33(38)46-31-17-43-32-26(31)10-11-41-32)12-22-4-6-24(7-5-22)42-16-23-18-47-21(3)34-23/h4-9,13,18,20,26-28,31-32,37H,10-12,14-17,19H2,1-3H3,(H,35,38)/t26-,27-,28+,31-,32+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.00680	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kumamoto University Graduate School of Medical and Pharmaceutical Sciences Curated by ChEMBL					Assay Description Inhibition of HIV1 protease dimerization in MT2 cells				J Biol Chem 282: 28709-20 (2007) Article DOI: 10.1074/jbc.M703938200 BindingDB Entry DOI: 10.7270/Q2JS9T6J
					More data for this Ligand-Target Pair				3D Structure (crystal)
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM9236 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r| Show InChI InChI=1S/C28H38N2O8S/c1-19(2)16-30(39(33,34)22-11-9-21(35-3)10-12-22)17-25(31)24(15-20-7-5-4-6-8-20)29-28(32)38-26-18-37-27-23(26)13-14-36-27/h4-12,19,23-27,31H,13-18H2,1-3H3,(H,29,32)/t23-,24-,25+,26-,27+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kumamoto University Graduate School of Medical and Pharmaceutical Sciences Curated by ChEMBL					Assay Description Inhibition of HIV1 protease dimerization in MT2 cells				J Biol Chem 282: 28709-20 (2007) Article DOI: 10.1074/jbc.M703938200 BindingDB Entry DOI: 10.7270/Q2JS9T6J
					More data for this Ligand-Target Pair				3D Structure (crystal)
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50476647 (CHEMBL178593 | GRL-98065) Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r| Show InChI InChI=1S/C28H36N2O9S/c1-18(2)14-30(40(33,34)20-8-9-24-25(13-20)38-17-37-24)15-23(31)22(12-19-6-4-3-5-7-19)29-28(32)39-26-16-36-27-21(26)10-11-35-27/h3-9,13,18,21-23,26-27,31H,10-12,14-17H2,1-2H3,(H,29,32)/t21-,22-,23+,26-,27+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	0.0140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kumamoto University Graduate School of Medical and Pharmaceutical Sciences Curated by ChEMBL					Assay Description Inhibition of HIV1 protease dimerization in MT2 cells				J Biol Chem 282: 28709-20 (2007) Article DOI: 10.1074/jbc.M703938200 BindingDB Entry DOI: 10.7270/Q2JS9T6J
					More data for this Ligand-Target Pair				3D Structure (crystal)
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM8125 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r| Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.0160	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kumamoto University Graduate School of Medical and Pharmaceutical Sciences Curated by ChEMBL					Assay Description Inhibition of HIV1 protease dimerization in MT2 cells				J Biol Chem 282: 28709-20 (2007) Article DOI: 10.1074/jbc.M703938200 BindingDB Entry DOI: 10.7270/Q2JS9T6J
					More data for this Ligand-Target Pair				3D Structure (crystal)
B2 bradykinin receptor (RAT)	BDBM50370083 (CHEMBL1907651) Show SMILES CN(C)CCCN(C)CCNC(=O)C1CCCN1S(=O)(=O)c1ccc(N[N-]C(=[SH+])NC(c2ccccc2)c2ccccc2)c(c1)[N+]([O-])=O Show InChI InChI=1S/C33H44N8O5S2/c1-38(2)20-11-21-39(3)23-19-34-32(42)29-16-10-22-40(29)48(45,46)27-17-18-28(30(24-27)41(43)44)36-37-33(47)35-31(25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-9,12-15,17-18,24,29,31,36H,10-11,16,19-23H2,1-3H3,(H3,34,35,37,42,47)	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0230	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institute for Medical Sciences Curated by ChEMBL					Assay Description Inhibition of specific binding of [3H]-BK (1 nM) to rat Bradykinin receptor B2 by 50% in NG108-15 cell membranes				J Med Chem 45: 2160-72 (2002) BindingDB Entry DOI: 10.7270/Q2X067SG
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50478337 (CHEMBL403306 | GRL-0036A) Show SMILES [H][C@@]12CCO[C@]1([H])C[C@@H](C2)OC(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(CO)cc1 Show InChI InChI=1S/C29H40N2O7S2/c1-20(2)16-31(40(35,36)25-10-8-21(18-32)9-11-25)17-27(33)26(19-39-24-6-4-3-5-7-24)30-29(34)38-23-14-22-12-13-37-28(22)15-23/h3-11,20,22-23,26-28,32-33H,12-19H2,1-2H3,(H,30,34)/t22-,23+,26-,27+,28+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0290	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kumamoto University Graduate School of Medical and Pharmaceutical Sciences Curated by ChEMBL					Assay Description Inhibition of HIV1 protease dimerization in MT2 cells				J Biol Chem 282: 28709-20 (2007) Article DOI: 10.1074/jbc.M703938200 BindingDB Entry DOI: 10.7270/Q2JS9T6J
					More data for this Ligand-Target Pair
Monocarboxylate transporter 1 (Homo sapiens (Human))	BDBM22000 (7-[(3-hydroxypropyl)sulfanyl]-2-methyl-4-(2-methyl...) Show SMILES CC(C)Cc1nn(C)c(=O)c2c(SCCCO)n(Cc3cccc4ccccc34)cc12 Show InChI InChI=1S/C25H29N3O2S/c1-17(2)14-22-21-16-28(15-19-10-6-9-18-8-4-5-11-20(18)19)25(31-13-7-12-29)23(21)24(30)27(3)26-22/h4-6,8-11,16-17,29H,7,12-15H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	0.100	-56.5	n/a	n/a	n/a	n/a	n/a	7.8	22
AstraZeneca					Assay Description Jurkat cell membranes were incubated with [3H]-labeled ligand in the absence or presence of increasing concentrations of test compound. The reagents ...				Bioorg Med Chem Lett 16: 2260-5 (2006) Article DOI: 10.1016/j.bmcl.2006.01.024 BindingDB Entry DOI: 10.7270/Q2C24TQK
					More data for this Ligand-Target Pair
Monocarboxylate transporter 1 (Homo sapiens (Human))	BDBM22001 (5-[(3-hydroxypropyl)sulfanyl]-3-methyl-1-(2-methyl...) Show SMILES CC(C)Cn1c2sc(Cc3cccc4ccccc34)c(SCCCO)c2c(=O)n(C)c1=O Show InChI InChI=1S/C25H28N2O3S2/c1-16(2)15-27-24-21(23(29)26(3)25(27)30)22(31-13-7-12-28)20(32-24)14-18-10-6-9-17-8-4-5-11-19(17)18/h4-6,8-11,16,28H,7,12-15H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	Article PubMed	0.280	-54.0	n/a	n/a	n/a	n/a	n/a	7.8	22
AstraZeneca					Assay Description Jurkat cell membranes were incubated with [3H]-labeled ligand in the absence or presence of increasing concentrations of test compound. The reagents ...				Bioorg Med Chem Lett 16: 2260-5 (2006) Article DOI: 10.1016/j.bmcl.2006.01.024 BindingDB Entry DOI: 10.7270/Q2C24TQK
					More data for this Ligand-Target Pair
Monocarboxylate transporter 1 (Homo sapiens (Human))	BDBM22009 (5-{[(1R,3R)-3-hydroxycyclopentyl]sulfanyl}-3-methy...) Show SMILES CC(C)Cn1c2sc(Cc3ccccc3C(F)(F)F)c(S[C@@H]3CC[C@@H](O)C3)c2c(=O)n(C)c1=O |r| Show InChI InChI=1S/C24H27F3N2O3S2/c1-13(2)12-29-22-19(21(31)28(3)23(29)32)20(33-16-9-8-15(30)11-16)18(34-22)10-14-6-4-5-7-17(14)24(25,26)27/h4-7,13,15-16,30H,8-12H2,1-3H3/t15-,16-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.290	-53.9	n/a	n/a	n/a	n/a	n/a	7.8	22
AstraZeneca					Assay Description Jurkat cell membranes were incubated with [3H]-labeled ligand in the absence or presence of increasing concentrations of test compound. The reagents ...				Bioorg Med Chem Lett 16: 2260-5 (2006) Article DOI: 10.1016/j.bmcl.2006.01.024 BindingDB Entry DOI: 10.7270/Q2C24TQK
					More data for this Ligand-Target Pair
B2 bradykinin receptor (RAT)	BDBM50370077 (CHEMBL1907652) Show SMILES CN(C)CCCN(C)CCCNC(=O)C1CCCN1S(=O)(=O)c1ccc(N[N-]C(=[SH+])NC(c2ccccc2)c2ccccc2)c(c1)[N+]([O-])=O Show InChI InChI=1S/C34H46N8O5S2/c1-39(2)21-12-23-40(3)22-11-20-35-33(43)30-17-10-24-41(30)49(46,47)28-18-19-29(31(25-28)42(44)45)37-38-34(48)36-32(26-13-6-4-7-14-26)27-15-8-5-9-16-27/h4-9,13-16,18-19,25,30,32,37H,10-12,17,20-24H2,1-3H3,(H3,35,36,38,43,48)	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.310	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institute for Medical Sciences Curated by ChEMBL					Assay Description Inhibition of specific binding of [3H]-BK (1 nM) to rat Bradykinin receptor B2 by 50% in NG108-15 cell membranes				J Med Chem 45: 2160-72 (2002) BindingDB Entry DOI: 10.7270/Q2X067SG
					More data for this Ligand-Target Pair
Monocarboxylate transporter 1 (Homo sapiens (Human))	BDBM21986 (5-[(3-hydroxypropyl)sulfanyl]-3-methyl-1-(2-methyl...) Show SMILES CC(C)Cn1c2cn(Cc3cccc4ccccc34)c(SCCCO)c2c(=O)n(C)c1=O Show InChI InChI=1S/C25H29N3O3S/c1-17(2)14-28-21-16-27(15-19-10-6-9-18-8-4-5-11-20(18)19)24(32-13-7-12-29)22(21)23(30)26(3)25(28)31/h4-6,8-11,16-17,29H,7,12-15H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.330	-53.6	n/a	n/a	n/a	n/a	n/a	7.8	22
AstraZeneca					Assay Description Jurkat cell membranes were incubated with [3H]-labeled ligand in the absence or presence of increasing concentrations of test compound. The reagents ...				Bioorg Med Chem Lett 16: 2260-5 (2006) Article DOI: 10.1016/j.bmcl.2006.01.024 BindingDB Entry DOI: 10.7270/Q2C24TQK
					More data for this Ligand-Target Pair
Monocarboxylate transporter 1 (Homo sapiens (Human))	BDBM22002 (5-[(3-hydroxypropyl)sulfanyl]-3-methyl-1-(2-methyl...) Show SMILES CC(C)Cn1c2sc(Cc3ccccc3C(F)(F)F)c(SCCCO)c2c(=O)n(C)c1=O Show InChI InChI=1S/C22H25F3N2O3S2/c1-13(2)12-27-20-17(19(29)26(3)21(27)30)18(31-10-6-9-28)16(32-20)11-14-7-4-5-8-15(14)22(23,24)25/h4-5,7-8,13,28H,6,9-12H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.350	-53.4	n/a	n/a	n/a	n/a	n/a	7.8	22
AstraZeneca					Assay Description Jurkat cell membranes were incubated with [3H]-labeled ligand in the absence or presence of increasing concentrations of test compound. The reagents ...				Bioorg Med Chem Lett 16: 2260-5 (2006) Article DOI: 10.1016/j.bmcl.2006.01.024 BindingDB Entry DOI: 10.7270/Q2C24TQK
					More data for this Ligand-Target Pair
Monocarboxylate transporter 1 (Homo sapiens (Human))	BDBM22010 (5-{[(1R,3S)-3-hydroxycyclopentyl]sulfanyl}-3-methy...) Show SMILES CC(C)Cn1c2sc(Cc3ccccc3C(F)(F)F)c(S[C@@H]3CC[C@H](O)C3)c2c(=O)n(C)c1=O |r| Show InChI InChI=1S/C24H27F3N2O3S2/c1-13(2)12-29-22-19(21(31)28(3)23(29)32)20(33-16-9-8-15(30)11-16)18(34-22)10-14-6-4-5-7-17(14)24(25,26)27/h4-7,13,15-16,30H,8-12H2,1-3H3/t15-,16+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.420	-53.0	n/a	n/a	n/a	n/a	n/a	7.8	22
AstraZeneca					Assay Description Jurkat cell membranes were incubated with [3H]-labeled ligand in the absence or presence of increasing concentrations of test compound. The reagents ...				Bioorg Med Chem Lett 16: 2260-5 (2006) Article DOI: 10.1016/j.bmcl.2006.01.024 BindingDB Entry DOI: 10.7270/Q2C24TQK
					More data for this Ligand-Target Pair
Cholecystokinin (GUINEA PIG)	BDBM21147 ((3S)-3-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(3S)-3-...) Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@@H](N)CC(O)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O Show InChI InChI=1S/C49H62N10O16S3/c1-76-18-16-34(55-47(69)37(58-44(66)32(50)23-41(61)62)21-28-12-14-30(15-13-28)75-78(72,73)74)45(67)53-26-40(60)54-38(22-29-25-52-33-11-7-6-10-31(29)33)48(70)56-35(17-19-77-2)46(68)59-39(24-42(63)64)49(71)57-36(43(51)65)20-27-8-4-3-5-9-27/h3-15,25,32,34-39,52H,16-24,26,50H2,1-2H3,(H2,51,65)(H,53,67)(H,54,60)(H,55,69)(H,56,70)(H,57,71)(H,58,66)(H,59,68)(H,61,62)(H,63,64)(H,72,73,74)/t32-,34-,35-,36-,37-,38-,39-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Similars	PubMed	0.430	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Rhone-Poulenc Rorer Central Research Curated by PDSP Ki Database									J Pharmacol Exp Ther 273: 1015-22 (1995) BindingDB Entry DOI: 10.7270/Q2QV3K1C
					More data for this Ligand-Target Pair
Gastrin/cholecystokinin type B receptor (GUINEA PIG)	BDBM50005463 ((R)-1H-Indole-2-carboxylic acid (1-methyl-2-oxo-5-...) Show SMILES CN1c2ccccc2C(=N[C@H](NC(=O)c2cc3ccccc3[nH]2)C1=O)c1ccccc1 |r,c:9| Show InChI InChI=1S/C25H20N4O2/c1-29-21-14-8-6-12-18(21)22(16-9-3-2-4-10-16)27-23(25(29)31)28-24(30)20-15-17-11-5-7-13-19(17)26-20/h2-15,23,26H,1H3,(H,28,30)/t23-/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PubMed	0.460	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Rhone-Poulenc Rorer Central Research Curated by PDSP Ki Database									J Pharmacol Exp Ther 273: 1015-22 (1995) BindingDB Entry DOI: 10.7270/Q2QV3K1C
					More data for this Ligand-Target Pair
Cholecystokinin (GUINEA PIG)	BDBM82403 (CAS_108186 | CI-988 | NSC_108186) Show SMILES CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCC(NC(=O)CCC(O)=O)c1ccccc1 |TLB:25:24:18.19.20:22,THB:15:16:18.19.20:22,20:19:16:21.22.23,20:21:16:18.19.25,25:19:22:16.23.24,(.76,2.29,;.32,.82,;-.11,-.66,;.95,-1.78,;.68,-3.29,;2.03,-4.02,;3.15,-2.96,;4.68,-3.07,;5.55,-1.8,;4.88,-.42,;3.35,-.3,;2.48,-1.57,;1.8,.38,;2.92,1.45,;2.55,2.94,;4.39,1.01,;5.51,2.08,;6.88,2.77,;6.88,4.17,;7.72,5.64,;9.09,4.95,;9.09,3.55,;8.25,2.08,;7.72,2.85,;6.35,3.55,;6.35,4.95,;-1.15,1.25,;-1.52,2.75,;-2.27,.19,;-3.75,.62,;-4.86,-.44,;-6.34,-.01,;-7.45,-1.07,;-7.09,-2.57,;-8.93,-.64,;-10.04,-1.7,;-11.52,-1.27,;-11.89,.23,;-12.64,-2.33,;-4.5,-1.94,;-3.02,-2.37,;-2.65,-3.87,;-3.77,-4.93,;-5.25,-4.5,;-5.61,-3,)| Show InChI InChI=1S/C35H42N4O6/c1-35(18-26-19-36-28-10-6-5-9-27(26)28,39-34(44)45-32-24-14-21-13-22(16-24)17-25(32)15-21)33(43)37-20-29(23-7-3-2-4-8-23)38-30(40)11-12-31(41)42/h2-10,19,21-22,24-25,29,32,36H,11-18,20H2,1H3,(H,37,43)(H,38,40)(H,39,44)(H,41,42)	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PubMed	0.460	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Rhone-Poulenc Rorer Central Research Curated by PDSP Ki Database									J Pharmacol Exp Ther 273: 1015-22 (1995) BindingDB Entry DOI: 10.7270/Q2QV3K1C
					More data for this Ligand-Target Pair
Cholecystokinin (GUINEA PIG)	BDBM82404 (Glycinamide,N-[[[3-(2-sulfoethyl)phenyl]amino]carb...) Show SMILES COc1cccc(c1)N(C(=O)CNC(=O)c1cccc(CCS(O)(=O)=O)c1)C(=O)N(C)c1ccccc1 Show InChI InChI=1S/C26H27N3O7S/c1-28(21-10-4-3-5-11-21)26(32)29(22-12-7-13-23(17-22)36-2)24(30)18-27-25(31)20-9-6-8-19(16-20)14-15-37(33,34)35/h3-13,16-17H,14-15,18H2,1-2H3,(H,27,31)(H,33,34,35)	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	PubMed	0.480	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Rhone-Poulenc Rorer Central Research Curated by PDSP Ki Database									J Pharmacol Exp Ther 273: 1015-22 (1995) BindingDB Entry DOI: 10.7270/Q2QV3K1C
					More data for this Ligand-Target Pair
B2 bradykinin receptor (RAT)	BDBM50113263 ((S)-1-[4-(4-benzhydrylthiosemicarbazido)-3-nitrobe...) Show SMILES CN(C)CCN(C)CCNC(=O)C1CCCN1S(=O)(=O)c1ccc(N[N-]C(=[SH+])NC(c2ccccc2)c2ccccc2)c(c1)[N+]([O-])=O Show InChI InChI=1S/C32H42N8O5S2/c1-37(2)21-22-38(3)20-18-33-31(41)28-15-10-19-39(28)47(44,45)26-16-17-27(29(23-26)40(42)43)35-36-32(46)34-30(24-11-6-4-7-12-24)25-13-8-5-9-14-25/h4-9,11-14,16-17,23,28,30,35H,10,15,18-22H2,1-3H3,(H3,33,34,36,41,46)	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institute for Medical Sciences Curated by ChEMBL					Assay Description Inhibition of specific binding of [3H]-BK (1 nM) to rat Bradykinin receptor B2 by 50% in NG108-15 cell membranes				J Med Chem 45: 2160-72 (2002) BindingDB Entry DOI: 10.7270/Q2X067SG
					More data for this Ligand-Target Pair
B2 bradykinin receptor (RAT)	BDBM50409120 (CHEMBL2112044 | CHEMBL2112937) Show SMILES CN(C)CCN(C)CCNC(=O)C1CCCN1S(=O)(=O)c1ccc(NN\C([S-])=[NH+]\C(c2ccccc2)c2ccccc2)c(c1)[N+]([O-])=O Show InChI InChI=1S/C32H42N8O5S2/c1-37(2)21-22-38(3)20-18-33-31(41)28-15-10-19-39(28)47(44,45)26-16-17-27(29(23-26)40(42)43)35-36-32(46)34-30(24-11-6-4-7-12-24)25-13-8-5-9-14-25/h4-9,11-14,16-17,23,28,30,35H,10,15,18-22H2,1-3H3,(H,33,41)(H2,34,36,46)	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institute for Medical Sciences Curated by ChEMBL					Assay Description Inhibition of binding of [3H]-BK to rat bradykinin B2 receptor expressed in NG108-15 neuroblastoma-glioma hybrid cell membranes				J Med Chem 43: 769-71 (2000) BindingDB Entry DOI: 10.7270/Q2XD10W5
					More data for this Ligand-Target Pair
B2 bradykinin receptor (RAT)	BDBM50113263 ((S)-1-[4-(4-benzhydrylthiosemicarbazido)-3-nitrobe...) Show SMILES CN(C)CCN(C)CCNC(=O)C1CCCN1S(=O)(=O)c1ccc(N[N-]C(=[SH+])NC(c2ccccc2)c2ccccc2)c(c1)[N+]([O-])=O Show InChI InChI=1S/C32H42N8O5S2/c1-37(2)21-22-38(3)20-18-33-31(41)28-15-10-19-39(28)47(44,45)26-16-17-27(29(23-26)40(42)43)35-36-32(46)34-30(24-11-6-4-7-12-24)25-13-8-5-9-14-25/h4-9,11-14,16-17,23,28,30,35H,10,15,18-22H2,1-3H3,(H3,33,34,36,41,46)	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institute for Medical Sciences Curated by ChEMBL					Assay Description Inhibition of specific binding of [3H]-BK (1 nM) to rat Bradykinin receptor B2 by 50% in NG108-15 cell membranes				J Med Chem 45: 2160-72 (2002) BindingDB Entry DOI: 10.7270/Q2X067SG
					More data for this Ligand-Target Pair
B2 bradykinin receptor (RAT)	BDBM50409120 (CHEMBL2112044 | CHEMBL2112937) Show SMILES CN(C)CCN(C)CCNC(=O)C1CCCN1S(=O)(=O)c1ccc(NN\C([S-])=[NH+]\C(c2ccccc2)c2ccccc2)c(c1)[N+]([O-])=O Show InChI InChI=1S/C32H42N8O5S2/c1-37(2)21-22-38(3)20-18-33-31(41)28-15-10-19-39(28)47(44,45)26-16-17-27(29(23-26)40(42)43)35-36-32(46)34-30(24-11-6-4-7-12-24)25-13-8-5-9-14-25/h4-9,11-14,16-17,23,28,30,35H,10,15,18-22H2,1-3H3,(H,33,41)(H2,34,36,46)	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institute for Medical Sciences Curated by ChEMBL					Assay Description Inhibition of binding of [3H]-BK to rat bradykinin B2 receptor expressed in NG108-15 neuroblastoma-glioma hybrid cell membranes				J Med Chem 43: 769-71 (2000) BindingDB Entry DOI: 10.7270/Q2XD10W5
					More data for this Ligand-Target Pair
Monocarboxylate transporter 1 (Homo sapiens (Human))	BDBM22011 (5-{[(1S,3R,4S)-3,4-dihydroxycyclopentyl]sulfanyl}-...) Show SMILES CC(C)Cn1c2sc(Cc3ccccc3C(F)(F)F)c(S[C@H]3C[C@H](O)[C@H](O)C3)c2c(=O)n(C)c1=O |r| Show InChI InChI=1S/C24H27F3N2O4S2/c1-12(2)11-29-22-19(21(32)28(3)23(29)33)20(34-14-9-16(30)17(31)10-14)18(35-22)8-13-6-4-5-7-15(13)24(25,26)27/h4-7,12,14,16-17,30-31H,8-11H2,1-3H3/t14-,16-,17+	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.680	-51.8	n/a	n/a	n/a	n/a	n/a	7.8	22
AstraZeneca					Assay Description Jurkat cell membranes were incubated with [3H]-labeled ligand in the absence or presence of increasing concentrations of test compound. The reagents ...				Bioorg Med Chem Lett 16: 2260-5 (2006) Article DOI: 10.1016/j.bmcl.2006.01.024 BindingDB Entry DOI: 10.7270/Q2C24TQK
					More data for this Ligand-Target Pair
Type-1 angiotensin II receptor (Homo sapiens (Human))	BDBM50347563 (CHEMBL1801740) Show SMILES CCc1nc2c(C)cc(CC(C)C)nc2n1[C@H]1CCc2cc(ccc12)-c1ccccc1-c1nnn[nH]1 |r| Show InChI InChI=1S/C29H31N7/c1-5-26-31-27-18(4)15-21(14-17(2)3)30-29(27)36(26)25-13-11-20-16-19(10-12-23(20)25)22-8-6-7-9-24(22)28-32-34-35-33-28/h6-10,12,15-17,25H,5,11,13-14H2,1-4H3,(H,32,33,34,35)/t25-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.690	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Binding affinity to human Angiotensin receptor 1				J Med Chem 54: 4219-33 (2011) Article DOI: 10.1021/jm200409s BindingDB Entry DOI: 10.7270/Q2SB463J
					More data for this Ligand-Target Pair
Monocarboxylate transporter 1 (Homo sapiens (Human))	BDBM22025 (5-{[(3R)-3-hydroxypyrrolidin-1-yl]carbonyl}-6-(1H-...) Show SMILES CC(C)Cn1c2sc(Cc3c[nH]c4ccccc34)c(C(=O)N3CC[C@@H](O)C3)c2c(=O)n(C)c1=O |r| Show InChI InChI=1S/C25H28N4O4S/c1-14(2)12-29-24-21(22(31)27(3)25(29)33)20(23(32)28-9-8-16(30)13-28)19(34-24)10-15-11-26-18-7-5-4-6-17(15)18/h4-7,11,14,16,26,30H,8-10,12-13H2,1-3H3/t16-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.790	-51.4	n/a	n/a	n/a	n/a	n/a	7.4	22
AstraZeneca					Assay Description A radioligand-binding assay was developed using scintillation proximity assay (SPA) technology. The wheat germ agglutinin SPA beads (Amersham) (0.2 m...				Bioorg Med Chem Lett 16: 2260-5 (2006) Article DOI: 10.1016/j.bmcl.2006.01.024 BindingDB Entry DOI: 10.7270/Q2C24TQK
					More data for this Ligand-Target Pair
B2 bradykinin receptor (Homo sapiens (Human))	BDBM50409527 (CHEMBL2112283) Show SMILES CN(C)CCCN(C)CCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(NNC(=O)NC2c3ccccc3CCc3ccccc23)c(c1)[N+]([O-])=O |r| Show InChI InChI=1S/C35H46N8O6S/c1-40(2)20-9-21-41(3)23-19-36-34(44)31-14-8-22-42(31)50(48,49)27-17-18-30(32(24-27)43(46)47)38-39-35(45)37-33-28-12-6-4-10-25(28)15-16-26-11-5-7-13-29(26)33/h4-7,10-13,17-18,24,31,33,38H,8-9,14-16,19-23H2,1-3H3,(H,36,44)(H2,37,39,45)/t31-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.790	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institute for Medical Sciences Curated by ChEMBL					Assay Description Displacement of [3H]BK (1 nM) from human Bradykinin receptor B2 expressed in Cos-7 cells				J Med Chem 45: 2160-72 (2002) BindingDB Entry DOI: 10.7270/Q2X067SG
					More data for this Ligand-Target Pair
Cholecystokinin (GUINEA PIG)	BDBM82404 (Glycinamide,N-[[[3-(2-sulfoethyl)phenyl]amino]carb...) Show SMILES COc1cccc(c1)N(C(=O)CNC(=O)c1cccc(CCS(O)(=O)=O)c1)C(=O)N(C)c1ccccc1 Show InChI InChI=1S/C26H27N3O7S/c1-28(21-10-4-3-5-11-21)26(32)29(22-12-7-13-23(17-22)36-2)24(30)18-27-25(31)20-9-6-8-19(16-20)14-15-37(33,34)35/h3-13,16-17H,14-15,18H2,1-2H3,(H,27,31)(H,33,34,35)	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	PubMed	0.800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Rhone-Poulenc Rorer Central Research Curated by PDSP Ki Database									J Pharmacol Exp Ther 273: 1015-22 (1995) BindingDB Entry DOI: 10.7270/Q2QV3K1C
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM50251493 ((2S,4S)-1-(2-(1-(4-cyano-3,5-difluorophenyl)piperi...) Show SMILES F[C@H]1C[C@@H](C#N)N(C1)C(=O)CNC1CCN(CC1)c1cc(F)c(C#N)c(F)c1 |r| Show InChI InChI=1S/C19H20F3N5O/c20-12-5-15(8-23)27(11-12)19(28)10-25-13-1-3-26(4-2-13)14-6-17(21)16(9-24)18(22)7-14/h6-7,12-13,15,25H,1-5,10-11H2/t12-,15-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Ranbaxy Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human plasma DPP4				Bioorg Med Chem Lett 18: 4087-91 (2008) Article DOI: 10.1016/j.bmcl.2008.05.101 BindingDB Entry DOI: 10.7270/Q2T153FC
					More data for this Ligand-Target Pair
Cholecystokinin (GUINEA PIG)	BDBM21147 ((3S)-3-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(3S)-3-...) Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@@H](N)CC(O)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O Show InChI InChI=1S/C49H62N10O16S3/c1-76-18-16-34(55-47(69)37(58-44(66)32(50)23-41(61)62)21-28-12-14-30(15-13-28)75-78(72,73)74)45(67)53-26-40(60)54-38(22-29-25-52-33-11-7-6-10-31(29)33)48(70)56-35(17-19-77-2)46(68)59-39(24-42(63)64)49(71)57-36(43(51)65)20-27-8-4-3-5-9-27/h3-15,25,32,34-39,52H,16-24,26,50H2,1-2H3,(H2,51,65)(H,53,67)(H,54,60)(H,55,69)(H,56,70)(H,57,71)(H,58,66)(H,59,68)(H,61,62)(H,63,64)(H,72,73,74)/t32-,34-,35-,36-,37-,38-,39-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Similars	PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Rhone-Poulenc Rorer Central Research Curated by PDSP Ki Database									J Pharmacol Exp Ther 273: 1015-22 (1995) BindingDB Entry DOI: 10.7270/Q2QV3K1C
					More data for this Ligand-Target Pair
Monocarboxylate transporter 1 (Homo sapiens (Human))	BDBM22014 (5-{[(3R)-3-hydroxypyrrolidine-1-]sulfonyl}-3-methy...) Show SMILES CC(C)Cn1c2sc(Cc3ccccc3C(F)(F)F)c(c2c(=O)n(C)c1=O)S(=O)(=O)N1CC[C@@H](O)C1 |r| Show InChI InChI=1S/C23H26F3N3O5S2/c1-13(2)11-29-21-18(20(31)27(3)22(29)32)19(36(33,34)28-9-8-15(30)12-28)17(35-21)10-14-6-4-5-7-16(14)23(24,25)26/h4-7,13,15,30H,8-12H2,1-3H3/t15-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt 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	7.8	22
AstraZeneca					Assay Description Jurkat cell membranes were incubated with [3H]-labeled ligand in the absence or presence of increasing concentrations of test compound. The reagents ...				Bioorg Med Chem Lett 16: 2260-5 (2006) Article DOI: 10.1016/j.bmcl.2006.01.024 BindingDB Entry DOI: 10.7270/Q2C24TQK
					More data for this Ligand-Target Pair
B2 bradykinin receptor (Homo sapiens (Human))	BDBM50409529 (CHEMBL2112221) Show SMILES CN(C)CCN(C)CCNC(=O)c1cccn1S(=O)(=O)c1ccc(N[N-]C(=[SH+])NC2c3ccccc3CCc3ccccc23)c(c1)[N+]([O-])=O Show InChI InChI=1S/C34H40N8O5S2/c1-39(2)21-22-40(3)20-18-35-33(43)30-13-8-19-41(30)49(46,47)26-16-17-29(31(23-26)42(44)45)37-38-34(48)36-32-27-11-6-4-9-24(27)14-15-25-10-5-7-12-28(25)32/h4-13,16-17,19,23,32,37H,14-15,18,20-22H2,1-3H3,(H3,35,36,38,43,48)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.47	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institute for Medical Sciences Curated by ChEMBL					Assay Description Displacement of [3H]BK (1 nM) from human Bradykinin receptor B2 expressed in Cos-7 cells				J Med Chem 45: 2160-72 (2002) BindingDB Entry DOI: 10.7270/Q2X067SG
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Homo sapiens (Human))	BDBM21398 (4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...) Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	1.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Normandie Univ Curated by ChEMBL					Assay Description Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in human Jurkat cell membranes after 2 hrs by liquid scintillation counting method				Eur J Med Chem 162: 234-248 (2019) Article DOI: 10.1016/j.ejmech.2018.10.064 BindingDB Entry DOI: 10.7270/Q2T72MRJ
					More data for this Ligand-Target Pair				3D Structure (crystal)
B2 bradykinin receptor (RAT)	BDBM50085685 (4-benzhydrylamino(thioxo)methylhydrazine-3-nitrobe...) Show SMILES NC(=O)c1ccc(N[N-]C(=[SH+])NC(c2ccccc2)c2ccccc2)c(c1)[N+]([O-])=O Show InChI InChI=1S/C21H19N5O3S/c22-20(27)16-11-12-17(18(13-16)26(28)29)24-25-21(30)23-19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,19H,(H5,22,23,24,25,27,30)	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	1.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institute for Medical Sciences Curated by ChEMBL					Assay Description Inhibition of binding of [3H]-BK to rat bradykinin B2 receptor expressed in NG108-15 neuroblastoma-glioma hybrid cell membranes				J Med Chem 43: 769-71 (2000) BindingDB Entry DOI: 10.7270/Q2XD10W5
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 4 (GUINEA PIG)	BDBM50558239 (CHEMBL4781228) Show SMILES COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CCNS(=O)(=O)c2ccc(N)cc2)CC1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-GR113808 from guinea pig brain 5HT4 receptor in presence of serotonin incubated for 30 mins				Citation and Details Article DOI: 10.1016/j.ejmech.2016.05.048 BindingDB Entry DOI: 10.7270/Q2VX0M78
					More data for this Ligand-Target Pair
Cholecystokinin (GUINEA PIG)	BDBM82403 (CAS_108186 | CI-988 | NSC_108186) Show SMILES CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCC(NC(=O)CCC(O)=O)c1ccccc1 |TLB:25:24:18.19.20:22,THB:15:16:18.19.20:22,20:19:16:21.22.23,20:21:16:18.19.25,25:19:22:16.23.24,(.76,2.29,;.32,.82,;-.11,-.66,;.95,-1.78,;.68,-3.29,;2.03,-4.02,;3.15,-2.96,;4.68,-3.07,;5.55,-1.8,;4.88,-.42,;3.35,-.3,;2.48,-1.57,;1.8,.38,;2.92,1.45,;2.55,2.94,;4.39,1.01,;5.51,2.08,;6.88,2.77,;6.88,4.17,;7.72,5.64,;9.09,4.95,;9.09,3.55,;8.25,2.08,;7.72,2.85,;6.35,3.55,;6.35,4.95,;-1.15,1.25,;-1.52,2.75,;-2.27,.19,;-3.75,.62,;-4.86,-.44,;-6.34,-.01,;-7.45,-1.07,;-7.09,-2.57,;-8.93,-.64,;-10.04,-1.7,;-11.52,-1.27,;-11.89,.23,;-12.64,-2.33,;-4.5,-1.94,;-3.02,-2.37,;-2.65,-3.87,;-3.77,-4.93,;-5.25,-4.5,;-5.61,-3,)| Show InChI InChI=1S/C35H42N4O6/c1-35(18-26-19-36-28-10-6-5-9-27(26)28,39-34(44)45-32-24-14-21-13-22(16-24)17-25(32)15-21)33(43)37-20-29(23-7-3-2-4-8-23)38-30(40)11-12-31(41)42/h2-10,19,21-22,24-25,29,32,36H,11-18,20H2,1H3,(H,37,43)(H,38,40)(H,39,44)(H,41,42)	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Rhone-Poulenc Rorer Central Research Curated by PDSP Ki Database									J Pharmacol Exp Ther 273: 1015-22 (1995) BindingDB Entry DOI: 10.7270/Q2QV3K1C
					More data for this Ligand-Target Pair
Monocarboxylate transporter 1 (Homo sapiens (Human))	BDBM22004 (3-methyl-1-(2-methylpropyl)-5-(propan-2-ylsulfanyl...) Show SMILES CC(C)Cn1c2sc(Cc3ccccc3C(F)(F)F)c(SC(C)C)c2c(=O)n(C)c1=O Show InChI InChI=1S/C22H25F3N2O2S2/c1-12(2)11-27-20-17(19(28)26(5)21(27)29)18(30-13(3)4)16(31-20)10-14-8-6-7-9-15(14)22(23,24)25/h6-9,12-13H,10-11H2,1-5H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.20	-48.9	n/a	n/a	n/a	n/a	n/a	7.8	22
AstraZeneca					Assay Description Jurkat cell membranes were incubated with [3H]-labeled ligand in the absence or presence of increasing concentrations of test compound. The reagents ...				Bioorg Med Chem Lett 16: 2260-5 (2006) Article DOI: 10.1016/j.bmcl.2006.01.024 BindingDB Entry DOI: 10.7270/Q2C24TQK
					More data for this Ligand-Target Pair
Monocarboxylate transporter 1 (Homo sapiens (Human))	BDBM22008 (5-{[(1R,2R)-2-hydroxycyclopentyl]sulfanyl}-3-methy...) Show SMILES CC(C)Cn1c2sc(Cc3ccccc3C(F)(F)F)c(S[C@@H]3CCC[C@H]3O)c2c(=O)n(C)c1=O |r| Show InChI InChI=1S/C24H27F3N2O3S2/c1-13(2)12-29-22-19(21(31)28(3)23(29)32)20(33-17-10-6-9-16(17)30)18(34-22)11-14-7-4-5-8-15(14)24(25,26)27/h4-5,7-8,13,16-17,30H,6,9-12H2,1-3H3/t16-,17-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.70	-48.4	n/a	n/a	n/a	n/a	n/a	7.8	22
AstraZeneca					Assay Description Jurkat cell membranes were incubated with [3H]-labeled ligand in the absence or presence of increasing concentrations of test compound. The reagents ...				Bioorg Med Chem Lett 16: 2260-5 (2006) Article DOI: 10.1016/j.bmcl.2006.01.024 BindingDB Entry DOI: 10.7270/Q2C24TQK
					More data for this Ligand-Target Pair
B2 bradykinin receptor (Homo sapiens (Human))	BDBM50409528 (CHEMBL2112220) Show SMILES CN(C)CCCN(C)CCNC(=O)c1cccn1S(=O)(=O)c1ccc(NNC(=O)NC2c3ccccc3CCc3ccccc23)c(c1)[N+]([O-])=O Show InChI InChI=1S/C35H42N8O6S/c1-40(2)20-9-21-41(3)23-19-36-34(44)31-14-8-22-42(31)50(48,49)27-17-18-30(32(24-27)43(46)47)38-39-35(45)37-33-28-12-6-4-10-25(28)15-16-26-11-5-7-13-29(26)33/h4-8,10-14,17-18,22,24,33,38H,9,15-16,19-21,23H2,1-3H3,(H,36,44)(H2,37,39,45)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.79	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institute for Medical Sciences Curated by ChEMBL					Assay Description Displacement of [3H]BK (1 nM) from human Bradykinin receptor B2 expressed in Cos-7 cells				J Med Chem 45: 2160-72 (2002) BindingDB Entry DOI: 10.7270/Q2X067SG
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 7 (Homo sapiens (Human))	BDBM28583 (5-chloro-N-[4-methoxy-3-(piperazin-1-yl)phenyl]-3-...) Show SMILES COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCNCC1 Show InChI InChI=1S/C20H22ClN3O3S2/c1-13-16-11-14(21)3-6-19(16)28-20(13)29(25,26)23-15-4-5-18(27-2)17(12-15)24-9-7-22-8-10-24/h3-6,11-12,22-23H,7-10H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE 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
TBA					Assay Description Displacement of [3H]-LSD from human 5HT6 receptor expressed in BHK cell membrane measured after 60 mins by scintillation counter method				Citation and Details Article DOI: 10.1016/j.ejmech.2020.113059 BindingDB Entry DOI: 10.7270/Q2KP85V3
					More data for this Ligand-Target Pair
Monocarboxylate transporter 1 (Homo sapiens (Human))	BDBM22006 (5-(cyclopentylsulfanyl)-3-methyl-1-(2-methylpropyl...) Show SMILES CC(C)Cn1c2sc(Cc3ccccc3C(F)(F)F)c(SC3CCCC3)c2c(=O)n(C)c1=O Show InChI InChI=1S/C24H27F3N2O2S2/c1-14(2)13-29-22-19(21(30)28(3)23(29)31)20(32-16-9-5-6-10-16)18(33-22)12-15-8-4-7-11-17(15)24(25,26)27/h4,7-8,11,14,16H,5-6,9-10,12-13H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	3.20	-48.0	n/a	n/a	n/a	n/a	n/a	7.8	22
AstraZeneca					Assay Description Jurkat cell membranes were incubated with [3H]-labeled ligand in the absence or presence of increasing concentrations of test compound. The reagents ...				Bioorg Med Chem Lett 16: 2260-5 (2006) Article DOI: 10.1016/j.bmcl.2006.01.024 BindingDB Entry DOI: 10.7270/Q2C24TQK
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Homo sapiens (Human))	BDBM50507212 (CHEMBL4585990) Show SMILES O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2[nH]ccc2c1 Show InChI InChI=1S/C23H26N2O/c26-23(21-7-8-22-20(16-21)10-13-24-22)9-6-18-11-14-25(15-12-18)17-19-4-2-1-3-5-19/h1-5,7-8,10,13,16,18,24H,6,9,11-12,14-15,17H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Normandie Univ Curated by ChEMBL					Assay Description Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in human Jurkat cell membranes after 2 hrs by liquid scintillation counting method				Eur J Med Chem 162: 234-248 (2019) Article DOI: 10.1016/j.ejmech.2018.10.064 BindingDB Entry DOI: 10.7270/Q2T72MRJ
					More data for this Ligand-Target Pair
Cholecystokinin (GUINEA PIG)	BDBM82241 (CAS_5534-95-2 | NSC_444007 | Pentagastrin) Show SMILES CSCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OCC(C)C)C(=O)NC(CC(O)=O)C(=O)NC(Cc1ccccc1)C(N)=O Show InChI InChI=1S/C37H49N7O9S/c1-22(2)21-53-37(52)39-15-13-31(45)41-29(18-24-20-40-26-12-8-7-11-25(24)26)35(50)42-27(14-16-54-3)34(49)44-30(19-32(46)47)36(51)43-28(33(38)48)17-23-9-5-4-6-10-23/h4-12,20,22,27-30,40H,13-19,21H2,1-3H3,(H2,38,48)(H,39,52)(H,41,45)(H,42,50)(H,43,51)(H,44,49)(H,46,47)	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PubMed	3.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Rhone-Poulenc Rorer Central Research Curated by PDSP Ki Database									J Pharmacol Exp Ther 273: 1015-22 (1995) BindingDB Entry DOI: 10.7270/Q2QV3K1C
					More data for this Ligand-Target Pair
Monocarboxylate transporter 1 (Homo sapiens (Human))	BDBM22020 (5-[(3-hydroxy-3-methylazetidin-1-yl)carbonyl]-3-me...) Show SMILES CC(C)Cn1c2sc(Cc3ccccc3C(F)(F)F)c(C(=O)N3CC(C)(O)C3)c2c(=O)n(C)c1=O Show InChI InChI=1S/C24H26F3N3O4S/c1-13(2)10-30-21-18(19(31)28(4)22(30)33)17(20(32)29-11-23(3,34)12-29)16(35-21)9-14-7-5-6-8-15(14)24(25,26)27/h5-8,13,34H,9-12H2,1-4H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	3.5	-47.8	n/a	n/a	n/a	n/a	n/a	7.8	22
AstraZeneca					Assay Description Jurkat cell membranes were incubated with [3H]-labeled ligand in the absence or presence of increasing concentrations of test compound. The reagents ...				Bioorg Med Chem Lett 16: 2260-5 (2006) Article DOI: 10.1016/j.bmcl.2006.01.024 BindingDB Entry DOI: 10.7270/Q2C24TQK
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 4 (GUINEA PIG)	BDBM50558245 (CHEMBL4789661) Show SMILES COc1ccc(cc1N1CCN(C)CC1)S(=O)(=O)NCCN1CCC(CCC(=O)c2cc(Cl)c(N)cc2OC)CC1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-GR113808 from guinea pig brain 5HT4 receptor in presence of serotonin incubated for 30 mins				Citation and Details Article DOI: 10.1016/j.ejmech.2016.05.048 BindingDB Entry DOI: 10.7270/Q2VX0M78
					More data for this Ligand-Target Pair
Monocarboxylate transporter 1 (Homo sapiens (Human))	BDBM22024 (5-{[(3R)-3-hydroxypyrrolidin-1-yl]carbonyl}-6-(iso...) Show SMILES CC(C)Cn1c2sc(Cc3cncc4ccccc34)c(C(=O)N3CC[C@@H](O)C3)c2c(=O)n(C)c1=O |r| Show InChI InChI=1S/C26H28N4O4S/c1-15(2)13-30-25-22(23(32)28(3)26(30)34)21(24(33)29-9-8-18(31)14-29)20(35-25)10-17-12-27-11-16-6-4-5-7-19(16)17/h4-7,11-12,15,18,31H,8-10,13-14H2,1-3H3/t18-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt 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	7.4	22
AstraZeneca					Assay Description A radioligand-binding assay was developed using scintillation proximity assay (SPA) technology. The wheat germ agglutinin SPA beads (Amersham) (0.2 m...				Bioorg Med Chem Lett 16: 2260-5 (2006) Article DOI: 10.1016/j.bmcl.2006.01.024 BindingDB Entry DOI: 10.7270/Q2C24TQK
					More data for this Ligand-Target Pair
B2 bradykinin receptor (RAT)	BDBM50085684 (4-benzhydrylamino(thioxo)methylhydrazine-3-nitro-1...) Show SMILES NS(=O)(=O)c1ccc(N[N-]C(=[SH+])NC(c2ccccc2)c2ccccc2)c(c1)[N+]([O-])=O Show InChI InChI=1S/C20H19N5O4S2/c21-31(28,29)16-11-12-17(18(13-16)25(26)27)23-24-20(30)22-19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,19,23H,(H4,21,22,24,28,29,30)	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institute for Medical Sciences Curated by ChEMBL					Assay Description Inhibition of binding of [3H]-BK to rat bradykinin B2 receptor expressed in NG108-15 neuroblastoma-glioma hybrid cell membranes				J Med Chem 43: 769-71 (2000) BindingDB Entry DOI: 10.7270/Q2XD10W5
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 6 (Homo sapiens (Human))	BDBM50562651 (CHEMBL4788250) Show SMILES Oc1cccc(CNCCc2c[nH]c3cc(F)ccc23)c1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cell membrane measured after 60 mins				Citation and Details Article DOI: 10.1016/j.ejmech.2020.113059 BindingDB Entry DOI: 10.7270/Q2KP85V3
					More data for this Ligand-Target Pair
B2 bradykinin receptor (Homo sapiens (Human))	BDBM50370080 (CHEMBL1907656) Show SMILES CN(C)CCN(C)CCNC(=O)C1CCCN1S(=O)(=O)c1ccc(N[N-]C(=[SH+])NC2Cc3ccccc3Cc3ccccc23)c(c1)[N+]([O-])=O Show InChI InChI=1S/C34H44N8O5S2/c1-39(2)19-20-40(3)18-16-35-33(43)31-13-8-17-41(31)49(46,47)27-14-15-29(32(23-27)42(44)45)37-38-34(48)36-30-22-25-10-5-4-9-24(25)21-26-11-6-7-12-28(26)30/h4-7,9-12,14-15,23,30-31,37H,8,13,16-22H2,1-3H3,(H3,35,36,38,43,48)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	4.67	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institute for Medical Sciences Curated by ChEMBL					Assay Description Displacement of [3H]BK (1 nM) from human Bradykinin receptor B2 expressed in Cos-7 cells				J Med Chem 45: 2160-72 (2002) BindingDB Entry DOI: 10.7270/Q2X067SG
					More data for this Ligand-Target Pair
Monocarboxylate transporter 1 (Homo sapiens (Human))	BDBM22026 (5-{[(3R)-3-hydroxypyrrolidin-1-yl]carbonyl}-3-meth...) Show SMILES CC(C)Cn1c2sc(Cc3c[nH]c4ncccc34)c(C(=O)N3CC[C@@H](O)C3)c2c(=O)n(C)c1=O |r| Show InChI InChI=1S/C24H27N5O4S/c1-13(2)11-29-23-19(21(31)27(3)24(29)33)18(22(32)28-8-6-15(30)12-28)17(34-23)9-14-10-26-20-16(14)5-4-7-25-20/h4-5,7,10,13,15,30H,6,8-9,11-12H2,1-3H3,(H,25,26)/t15-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	4.70	-47.1	n/a	n/a	n/a	n/a	n/a	7.4	22
AstraZeneca					Assay Description A radioligand-binding assay was developed using scintillation proximity assay (SPA) technology. The wheat germ agglutinin SPA beads (Amersham) (0.2 m...				Bioorg Med Chem Lett 16: 2260-5 (2006) Article DOI: 10.1016/j.bmcl.2006.01.024 BindingDB Entry DOI: 10.7270/Q2C24TQK
					More data for this Ligand-Target Pair
Cholecystokinin (GUINEA PIG)	BDBM50061220 (1-((S)-1-Methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benz...) Show SMILES CN1c2ccccc2C(=N[C@H](NC(=O)Nc2cccc(C)c2)C1=O)c1ccccc1 |c:9| Show InChI InChI=1S/C24H22N4O2/c1-16-9-8-12-18(15-16)25-24(30)27-22-23(29)28(2)20-14-7-6-13-19(20)21(26-22)17-10-4-3-5-11-17/h3-15,22H,1-2H3,(H2,25,27,30)/t22-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	4.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Rhone-Poulenc Rorer Central Research Curated by PDSP Ki Database									J Pharmacol Exp Ther 273: 1015-22 (1995) BindingDB Entry DOI: 10.7270/Q2QV3K1C
					More data for this Ligand-Target Pair

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