Compile Data Set for Download or QSAR

Found 1295 hits with Last Name = 'reis' and Initial = 'r'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Orexin receptor type 2 (Homo sapiens (Human))	BDBM50444605 (CHEMBL3099899) Show SMILES COc1ccc(CNC(=O)c2cc(cnc2-c2cccnc2)-c2cc(Cl)cc(Cl)c2)cc1OC Show InChI InChI=1S/C26H21Cl2N3O3/c1-33-23-6-5-16(8-24(23)34-2)13-31-26(32)22-11-19(18-9-20(27)12-21(28)10-18)15-30-25(22)17-4-3-7-29-14-17/h3-12,14-15H,13H2,1-2H3,(H,31,32)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]SB-674042 from human orexin-2 receptor after 60 mins by scintillation counting analysis				Bioorg Med Chem Lett 23: 6620-4 (2013) Article DOI: 10.1016/j.bmcl.2013.10.045 BindingDB Entry DOI: 10.7270/Q2WH2RFJ
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM1512 (N-[3-(1-{4-hydroxy-2-oxo-2H,5H,6H,7H,8H,9H,10H-cyc...) Show SMILES CC(C)CC(c1cccc(NS(=O)(=O)c2cn(C)cn2)c1)c1c(O)c2CCCCCCc2oc1=O Show InChI InChI=1S/C26H33N3O5S/c1-17(2)13-21(24-25(30)20-11-6-4-5-7-12-22(20)34-26(24)31)18-9-8-10-19(14-18)28-35(32,33)23-15-29(3)16-27-23/h8-10,14-17,21,28,30H,4-7,11-13H2,1-3H3	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.0860	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Upjohn					Assay Description HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...				J Med Chem 40: 1149-64 (1997) Article DOI: 10.1021/jm960441m BindingDB Entry DOI: 10.7270/Q2736P28
					More data for this Ligand-Target Pair
Orexin receptor type 2 (Homo sapiens (Human))	BDBM50374443 (CHEMBL272715) Show SMILES Cc1ccc2n(C)c(SCC(=O)N3CCC[C@H]3C(=O)Nc3ccccc3-n3cccc3)nc2c1 Show InChI InChI=1S/C26H27N5O2S/c1-18-11-12-21-20(16-18)28-26(29(21)2)34-17-24(32)31-15-7-10-23(31)25(33)27-19-8-3-4-9-22(19)30-13-5-6-14-30/h3-6,8-9,11-14,16,23H,7,10,15,17H2,1-2H3,(H,27,33)/t23-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R exp...				Bioorg Med Chem Lett 18: 1425-30 (2008) Article DOI: 10.1016/j.bmcl.2008.01.001 BindingDB Entry DOI: 10.7270/Q2N87BM4
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM1510 (N-[3-(1-{4-hydroxy-2-oxo-2H,5H,6H,7H,8H,9H,10H-cyc...) Show SMILES CCCC(c1cccc(NS(=O)(=O)c2cn(C)cn2)c1)c1c(O)c2CCCCCCc2oc1=O Show InChI InChI=1S/C25H31N3O5S/c1-3-9-19(23-24(29)20-12-6-4-5-7-13-21(20)33-25(23)30)17-10-8-11-18(14-17)27-34(31,32)22-15-28(2)16-26-22/h8,10-11,14-16,19,27,29H,3-7,9,12-13H2,1-2H3	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Upjohn					Assay Description HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...				J Med Chem 40: 1149-64 (1997) Article DOI: 10.1021/jm960441m BindingDB Entry DOI: 10.7270/Q2736P28
					More data for this Ligand-Target Pair
Orexin receptor type 2 (Homo sapiens (Human))	BDBM50374442 (CHEMBL255763) Show SMILES Cc1ccc2nc(SCC(=O)N3CCC[C@H]3C(=O)Nc3ccccc3-n3cccc3)n(C)c2c1 Show InChI InChI=1S/C26H27N5O2S/c1-18-11-12-20-23(16-18)29(2)26(28-20)34-17-24(32)31-15-7-10-22(31)25(33)27-19-8-3-4-9-21(19)30-13-5-6-14-30/h3-6,8-9,11-14,16,22H,7,10,15,17H2,1-2H3,(H,27,33)/t22-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R exp...				Bioorg Med Chem Lett 18: 1425-30 (2008) Article DOI: 10.1016/j.bmcl.2008.01.001 BindingDB Entry DOI: 10.7270/Q2N87BM4
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50347380 (CHEMBL1801350) Show SMILES C[C@@H](NC(=O)C1(CC1)NC(=O)c1cncc(Br)c1)c1ccc(cc1F)-n1nc(Cl)c2ccccc12 |r| Show InChI InChI=1S/C25H20BrClFN5O2/c1-14(30-24(35)25(8-9-25)31-23(34)15-10-16(26)13-29-12-15)18-7-6-17(11-20(18)28)33-21-5-3-2-4-19(21)22(27)32-33/h2-7,10-14H,8-9H2,1H3,(H,30,35)(H,31,34)/t14-/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of radioligand from human CB1 receptor expressed in CHO cells				Bioorg Med Chem Lett 20: 7011-4 (2010) Article DOI: 10.1016/j.bmcl.2010.09.121 BindingDB Entry DOI: 10.7270/Q2KS6RX9
					More data for this Ligand-Target Pair
B1 bradykinin receptor (Homo sapiens (Human))	BDBM50202421 (3,3'-difluoro-4'-((R)-1-{[1-(3,3,3-trifluoro-propi...) Show SMILES COC(=O)c1c(F)cccc1-c1ccc([C@@H](C)NC(=O)C2(CC2)NC(=O)CC(F)(F)F)c(F)c1 |r| Show InChI InChI=1S/C23H21F5N2O4/c1-12(29-21(33)22(8-9-22)30-18(31)11-23(26,27)28)14-7-6-13(10-17(14)25)15-4-3-5-16(24)19(15)20(32)34-2/h3-7,10,12H,8-9,11H2,1-2H3,(H,29,33)(H,30,31)/t12-/m1/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.130	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]des-Arg10 Leu9 kallidin from human bradykinin B1 receptor expressed in CHO cells				J Med Chem 50: 272-82 (2007) Article DOI: 10.1021/jm061094b BindingDB Entry DOI: 10.7270/Q2X63MMQ
					More data for this Ligand-Target Pair
Orexin receptor type 2 (Homo sapiens (Human))	BDBM50318697 (6-Fluoro-2-{(5R)-5-Methyl-4-[5-methyl-2-(2H-1,2,3-...) Show SMILES C[C@@H]1CCN(CCN1C(=O)c1ccccc1-n1nccn1)c1ncc2cc(F)ccc2n1 |r| Show InChI InChI=1S/C23H22FN7O/c1-16-8-11-29(23-25-15-17-14-18(24)6-7-20(17)28-23)12-13-30(16)22(32)19-4-2-3-5-21(19)31-26-9-10-27-31/h2-7,9-10,14-16H,8,11-13H2,1H3/t16-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.170	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R exp...				J Med Chem 53: 5320-32 (2010) Article DOI: 10.1021/jm100541c BindingDB Entry DOI: 10.7270/Q29K4C61
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50347351 (CHEMBL1801352) Show SMILES C[C@@H](NC(=O)C1(CC1)NC(=O)c1cncnc1)c1ccc(cc1F)-n1nc(Cl)c2ccccc12 |r| Show InChI InChI=1S/C24H20ClFN6O2/c1-14(29-23(34)24(8-9-24)30-22(33)15-11-27-13-28-12-15)17-7-6-16(10-19(17)26)32-20-5-3-2-4-18(20)21(25)31-32/h2-7,10-14H,8-9H2,1H3,(H,29,34)(H,30,33)/t14-/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of radioligand from human CB1 receptor expressed in CHO cells				Bioorg Med Chem Lett 20: 7011-4 (2010) Article DOI: 10.1016/j.bmcl.2010.09.121 BindingDB Entry DOI: 10.7270/Q2KS6RX9
					More data for this Ligand-Target Pair
Orexin receptor type 2 (Homo sapiens (Human))	BDBM50374444 (CHEMBL401653) Show SMILES Cc1ccc2nc(SCC(=O)N3CCC[C@H]3C(=O)Nc3ccccc3-n3cccc3)[nH]c2c1 Show InChI InChI=1S/C25H25N5O2S/c1-17-10-11-18-20(15-17)28-25(27-18)33-16-23(31)30-14-6-9-22(30)24(32)26-19-7-2-3-8-21(19)29-12-4-5-13-29/h2-5,7-8,10-13,15,22H,6,9,14,16H2,1H3,(H,26,32)(H,27,28)/t22-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R exp...				Bioorg Med Chem Lett 18: 1425-30 (2008) Article DOI: 10.1016/j.bmcl.2008.01.001 BindingDB Entry DOI: 10.7270/Q2N87BM4
					More data for this Ligand-Target Pair
Orexin receptor type 2 (Homo sapiens (Human))	BDBM50374441 (CHEMBL429848) Show SMILES Cn1c(SCC(=O)N2CCC[C@H]2C(=O)Nc2ccccc2-c2ccccc2)nc2ccccc12 Show InChI InChI=1S/C27H26N4O2S/c1-30-23-15-8-7-14-22(23)29-27(30)34-18-25(32)31-17-9-16-24(31)26(33)28-21-13-6-5-12-20(21)19-10-3-2-4-11-19/h2-8,10-15,24H,9,16-18H2,1H3,(H,28,33)/t24-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R exp...				Bioorg Med Chem Lett 18: 1425-30 (2008) Article DOI: 10.1016/j.bmcl.2008.01.001 BindingDB Entry DOI: 10.7270/Q2N87BM4
					More data for this Ligand-Target Pair
B1 bradykinin receptor (Homo sapiens (Human))	BDBM50371643 (CHEMBL272278) Show SMILES C[C@@H](NC(=O)C1(CC1)NC(=O)C(F)(F)F)c1ccc(cc1F)-c1cc(Cl)cc(Cl)c1OCC(F)F Show InChI InChI=1S/C22H18Cl2F6N2O3/c1-10(31-19(33)21(4-5-21)32-20(34)22(28,29)30)13-3-2-11(6-16(13)25)14-7-12(23)8-15(24)18(14)35-9-17(26)27/h2-3,6-8,10,17H,4-5,9H2,1H3,(H,31,33)(H,32,34)/t10-/m1/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to human bradykinin B1 receptor expressed in rat CNS				Bioorg Med Chem Lett 18: 682-7 (2008) BindingDB Entry DOI: 10.7270/Q29024NB
					More data for this Ligand-Target Pair
B1 bradykinin receptor (Homo sapiens (Human))	BDBM50371651 (CHEMBL410281) Show SMILES C[C@@H](NC(=O)C1(CC1)NC(=O)c1cc(Cl)no1)c1ncc(cc1F)-c1cc(Cl)cc(Cl)c1OCC(F)F Show InChI InChI=1S/C23H18Cl3F3N4O4/c1-10(31-22(35)23(2-3-23)32-21(34)16-7-17(26)33-37-16)19-15(27)4-11(8-30-19)13-5-12(24)6-14(25)20(13)36-9-18(28)29/h4-8,10,18H,2-3,9H2,1H3,(H,31,35)(H,32,34)/t10-/m1/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to human bradykinin B1 receptor expressed in rat CNS				Bioorg Med Chem Lett 18: 682-7 (2008) BindingDB Entry DOI: 10.7270/Q29024NB
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50347379 (CHEMBL1801349) Show SMILES C[C@@H](NC(=O)C1(CC1)NC(=O)c1cncc(Cl)c1)c1ccc(cc1F)-n1nc(Cl)c2ccccc12 |r| Show InChI InChI=1S/C25H20Cl2FN5O2/c1-14(30-24(35)25(8-9-25)31-23(34)15-10-16(26)13-29-12-15)18-7-6-17(11-20(18)28)33-21-5-3-2-4-19(21)22(27)32-33/h2-7,10-14H,8-9H2,1H3,(H,30,35)(H,31,34)/t14-/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of radioligand from human CB1 receptor expressed in CHO cells				Bioorg Med Chem Lett 20: 7011-4 (2010) Article DOI: 10.1016/j.bmcl.2010.09.121 BindingDB Entry DOI: 10.7270/Q2KS6RX9
					More data for this Ligand-Target Pair
Orexin receptor type 2 (Homo sapiens (Human))	BDBM50314676 ((4-(6-fluoroquinazolin-2-yl)-1,4-diazepan-1-yl)(5-...) Show SMILES Cc1ccc(c(c1)C(=O)N1CCCN(CC1)c1ncc2cc(F)ccc2n1)-n1nccn1 Show InChI InChI=1S/C23H22FN7O/c1-16-3-6-21(31-26-7-8-27-31)19(13-16)22(32)29-9-2-10-30(12-11-29)23-25-15-17-14-18(24)4-5-20(17)28-23/h3-8,13-15H,2,9-12H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to OX2 receptor by radioligand displacement assay				Bioorg Med Chem Lett 20: 2311-5 (2010) Article DOI: 10.1016/j.bmcl.2010.01.138 BindingDB Entry DOI: 10.7270/Q2MK6D26
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50090339 ((R)-4-(3,4-Difluoro-phenyl)-2-methyl-6-oxo-1,4,5,6...) Show SMILES CC1=C([C@H](CC(=O)N1)c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)c1ccc(F)cc1C#N |t:1| Show InChI InChI=1S/C28H29F3N4O2/c1-17-27(23(15-26(36)34-17)19-3-6-24(30)25(31)14-19)28(37)33-9-2-10-35-11-7-18(8-12-35)22-5-4-21(29)13-20(22)16-32/h3-6,13-14,18,23H,2,7-12,15H2,1H3,(H,33,37)(H,34,36)/t23-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co. Curated by ChEMBL					Assay Description In vitro antagonism at Alpha-1A adrenergic receptor				Bioorg Med Chem Lett 10: 1625-8 (2000) BindingDB Entry DOI: 10.7270/Q2445KQK
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM1492 (N-{3-[cyclopropyl({4-hydroxy-2-oxo-2H,5H,6H,7H,8H,...) Show SMILES Oc1c2CCCCCCc2oc(=O)c1C(C1CC1)c1cccc(NS(=O)(=O)c2cnccn2)c1 Show InChI InChI=1S/C25H27N3O5S/c29-24-19-8-3-1-2-4-9-20(19)33-25(30)23(24)22(16-10-11-16)17-6-5-7-18(14-17)28-34(31,32)21-15-26-12-13-27-21/h5-7,12-16,22,28-29H,1-4,8-11H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Upjohn					Assay Description HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...				J Med Chem 40: 1149-64 (1997) Article DOI: 10.1021/jm960441m BindingDB Entry DOI: 10.7270/Q2736P28
					More data for this Ligand-Target Pair
B1 bradykinin receptor (Homo sapiens (Human))	BDBM50243173 (CHEMBL487445 | N-(2-Benzoyl-phenyl)-4-[3-(3-piperi...) Show SMILES O=C(NCCCN1CCCCC1)Nc1ccc(cc1)S(=O)(=O)Nc1ccccc1C(=O)c1ccccc1 Show InChI InChI=1S/C28H32N4O4S/c33-27(22-10-3-1-4-11-22)25-12-5-6-13-26(25)31-37(35,36)24-16-14-23(15-17-24)30-28(34)29-18-9-21-32-19-7-2-8-20-32/h1,3-6,10-17,31H,2,7-9,18-21H2,(H2,29,30,34)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to human bradykinin B1 receptor				J Med Chem 51: 3946-52 (2008) Article DOI: 10.1021/jm800199h BindingDB Entry DOI: 10.7270/Q2JH3N33
					More data for this Ligand-Target Pair
Orexin receptor type 2 (Homo sapiens (Human))	BDBM50318698 (6,7-Fluoro-2-{(5R)-5-Methyl-4-[2-(2H-1,2,3-triazol...) Show SMILES C[C@@H]1CCN(CCN1C(=O)c1ccccc1-n1nccn1)c1cnc2cc(F)c(F)cc2n1 |r| Show InChI InChI=1S/C23H21F2N7O/c1-15-6-9-30(22-14-26-19-12-17(24)18(25)13-20(19)29-22)10-11-31(15)23(33)16-4-2-3-5-21(16)32-27-7-8-28-32/h2-5,7-8,12-15H,6,9-11H2,1H3/t15-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	0.25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R exp...				J Med Chem 53: 5320-32 (2010) Article DOI: 10.1021/jm100541c BindingDB Entry DOI: 10.7270/Q29K4C61
					More data for this Ligand-Target Pair
Orexin receptor type 2 (Homo sapiens (Human))	BDBM50318699 (2-{(5R)-5-Methyl-4-[2-(2H-1,2,3-triazol-2-yl)benzo...) Show SMILES C[C@@H]1CCN(CCN1C(=O)c1ccccc1-n1nccn1)c1ncc2CCCCc2n1 |r| Show InChI InChI=1S/C23H27N7O/c1-17-10-13-28(23-24-16-18-6-2-4-8-20(18)27-23)14-15-29(17)22(31)19-7-3-5-9-21(19)30-25-11-12-26-30/h3,5,7,9,11-12,16-17H,2,4,6,8,10,13-15H2,1H3/t17-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	0.280	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R exp...				J Med Chem 53: 5320-32 (2010) Article DOI: 10.1021/jm100541c BindingDB Entry DOI: 10.7270/Q29K4C61
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50347370 (CHEMBL1801087) Show SMILES COc1ncc(s1)C(=O)NC1(CC1)C(=O)N[C@H](C)c1ccc(cc1F)-n1nc(Cl)c2ccccc12 |r| Show InChI InChI=1S/C24H21ClFN5O3S/c1-13(28-22(33)24(9-10-24)29-21(32)19-12-27-23(34-2)35-19)15-8-7-14(11-17(15)26)31-18-6-4-3-5-16(18)20(25)30-31/h3-8,11-13H,9-10H2,1-2H3,(H,28,33)(H,29,32)/t13-/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL 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
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of radioligand from human CB1 receptor expressed in CHO cells				Bioorg Med Chem Lett 20: 7011-4 (2010) Article DOI: 10.1016/j.bmcl.2010.09.121 BindingDB Entry DOI: 10.7270/Q2KS6RX9
					More data for this Ligand-Target Pair
Orexin receptor type 2 (Homo sapiens (Human))	BDBM50374448 (CHEMBL429130) Show SMILES Cn1c(SCC(=O)N2CCC[C@H]2C(=O)Nc2ccccc2-n2cccc2)nc2ccccc12 Show InChI InChI=1S/C25H25N5O2S/c1-28-20-11-4-2-9-18(20)27-25(28)33-17-23(31)30-16-8-13-22(30)24(32)26-19-10-3-5-12-21(19)29-14-6-7-15-29/h2-7,9-12,14-15,22H,8,13,16-17H2,1H3,(H,26,32)/t22-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL 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
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R exp...				Bioorg Med Chem Lett 18: 1425-30 (2008) Article DOI: 10.1016/j.bmcl.2008.01.001 BindingDB Entry DOI: 10.7270/Q2N87BM4
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50347376 (CHEMBL1801346) Show SMILES C[C@@H](NC(=O)C1(CC1)NC(=O)c1cncc(O)c1)c1ccc(cc1F)-n1nc(Cl)c2ccccc12 |r| Show InChI InChI=1S/C25H21ClFN5O3/c1-14(29-24(35)25(8-9-25)30-23(34)15-10-17(33)13-28-12-15)18-7-6-16(11-20(18)27)32-21-5-3-2-4-19(21)22(26)31-32/h2-7,10-14,33H,8-9H2,1H3,(H,29,35)(H,30,34)/t14-/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL 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
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of radioligand from human CB1 receptor expressed in CHO cells				Bioorg Med Chem Lett 20: 7011-4 (2010) Article DOI: 10.1016/j.bmcl.2010.09.121 BindingDB Entry DOI: 10.7270/Q2KS6RX9
					More data for this Ligand-Target Pair
Orexin receptor type 2 (Homo sapiens (Human))	BDBM50318701 (CHEMBL1083659 | MK-4305 | [(7R)-4-(5-Chloro-1,3-be...) Show SMILES C[C@@H]1CCN(CCN1C(=O)c1cc(C)ccc1-n1nccn1)c1nc2cc(Cl)ccc2o1 |r| Show InChI InChI=1S/C23H23ClN6O2/c1-15-3-5-20(30-25-8-9-26-30)18(13-15)22(31)29-12-11-28(10-7-16(29)2)23-27-19-14-17(24)4-6-21(19)32-23/h3-6,8-9,13-14,16H,7,10-12H2,1-2H3/t16-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	0.350	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R exp...				J Med Chem 53: 5320-32 (2010) Article DOI: 10.1021/jm100541c BindingDB Entry DOI: 10.7270/Q29K4C61
					More data for this Ligand-Target Pair				3D Structure (crystal)
Orexin receptor type 2 (Homo sapiens (Human))	BDBM50318695 (2-{(5R)-5-Methyl-4-[5-methyl-2-(2H-1,2,3-triazol-2...) Show SMILES C[C@@H]1CCN(CCN1C(=O)c1cc(C)ccc1-n1nccn1)c1ncc2ccccc2n1 |r| Show InChI InChI=1S/C24H25N7O/c1-17-7-8-22(31-26-10-11-27-31)20(15-17)23(32)30-14-13-29(12-9-18(30)2)24-25-16-19-5-3-4-6-21(19)28-24/h3-8,10-11,15-16,18H,9,12-14H2,1-2H3/t18-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.360	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R exp...				J Med Chem 53: 5320-32 (2010) Article DOI: 10.1021/jm100541c BindingDB Entry DOI: 10.7270/Q29K4C61
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50347378 (CHEMBL1801348) Show SMILES C[C@@H](NC(=O)C1(CC1)NC(=O)c1cncc(F)c1)c1ccc(cc1F)-n1nc(Cl)c2ccccc12 |r| Show InChI InChI=1S/C25H20ClF2N5O2/c1-14(30-24(35)25(8-9-25)31-23(34)15-10-16(27)13-29-12-15)18-7-6-17(11-20(18)28)33-21-5-3-2-4-19(21)22(26)32-33/h2-7,10-14H,8-9H2,1H3,(H,30,35)(H,31,34)/t14-/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.370	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of radioligand from human CB1 receptor expressed in CHO cells				Bioorg Med Chem Lett 20: 7011-4 (2010) Article DOI: 10.1016/j.bmcl.2010.09.121 BindingDB Entry DOI: 10.7270/Q2KS6RX9
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50347373 (CHEMBL1801341) Show SMILES C[C@@H](NC(=O)C1(CC1)NC(=O)c1cn[nH]c1)c1ccc(cc1F)-n1nc(Cl)c2ccccc12 |r| Show InChI InChI=1S/C23H20ClFN6O2/c1-13(28-22(33)23(8-9-23)29-21(32)14-11-26-27-12-14)16-7-6-15(10-18(16)25)31-19-5-3-2-4-17(19)20(24)30-31/h2-7,10-13H,8-9H2,1H3,(H,26,27)(H,28,33)(H,29,32)/t13-/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.380	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of radioligand from human CB1 receptor expressed in CHO cells				Bioorg Med Chem Lett 20: 7011-4 (2010) Article DOI: 10.1016/j.bmcl.2010.09.121 BindingDB Entry DOI: 10.7270/Q2KS6RX9
					More data for this Ligand-Target Pair
B1 bradykinin receptor (Homo sapiens (Human))	BDBM50265335 (CHEMBL496530 | N-((R)-1-(5-(5-chloro-3-fluoro-2-(2...) Show SMILES C[C@@H](NC(=O)C1(O)CCSC1)c1ncc(cc1F)-c1cc(Cl)cc(F)c1-c1nnn(C)n1 |r| Show InChI InChI=1S/C20H19ClF2N6O2S/c1-10(25-19(30)20(31)3-4-32-9-20)17-15(23)5-11(8-24-17)13-6-12(21)7-14(22)16(13)18-26-28-29(2)27-18/h5-8,10,31H,3-4,9H2,1-2H3,(H,25,30)/t10-,20?/m1/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.390	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Curated by ChEMBL					Assay Description Displacement of [3H]des-arg10leu9kallidin from human bradykinin B1 receptor expressed in CHO cells by Wallac beta-plate scintillation counting				Bioorg Med Chem Lett 18: 5107-10 (2008) Article DOI: 10.1016/j.bmcl.2008.07.126 BindingDB Entry DOI: 10.7270/Q2GX4BCV
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM50318695 (2-{(5R)-5-Methyl-4-[5-methyl-2-(2H-1,2,3-triazol-2...) Show SMILES C[C@@H]1CCN(CCN1C(=O)c1cc(C)ccc1-n1nccn1)c1ncc2ccccc2n1 |r| Show InChI InChI=1S/C24H25N7O/c1-17-7-8-22(31-26-10-11-27-31)20(15-17)23(32)30-14-13-29(12-9-18(30)2)24-25-16-19-5-3-4-6-21(19)28-24/h3-8,10-11,15-16,18H,9,12-14H2,1-2H3/t18-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.390	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H](S)-N-(biphenyl-2-yl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX1R expressed in C...				J Med Chem 53: 5320-32 (2010) Article DOI: 10.1021/jm100541c BindingDB Entry DOI: 10.7270/Q29K4C61
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM50318695 (2-{(5R)-5-Methyl-4-[5-methyl-2-(2H-1,2,3-triazol-2...) Show SMILES C[C@@H]1CCN(CCN1C(=O)c1cc(C)ccc1-n1nccn1)c1ncc2ccccc2n1 |r| Show InChI InChI=1S/C24H25N7O/c1-17-7-8-22(31-26-10-11-27-31)20(15-17)23(32)30-14-13-29(12-9-18(30)2)24-25-16-19-5-3-4-6-21(19)28-24/h3-8,10-11,15-16,18H,9,12-14H2,1-2H3/t18-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.390	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]N-cyclobutyl-5-methyl-N-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)ethyl)-2-(2H-1,2,3-triazol-2-yl)benzamide from human OX1R expre...				J Med Chem 53: 5320-32 (2010) Article DOI: 10.1021/jm100541c BindingDB Entry DOI: 10.7270/Q29K4C61
					More data for this Ligand-Target Pair
B1 bradykinin receptor (Homo sapiens (Human))	BDBM50371653 (CHEMBL255997) Show SMILES C[C@@H](NC(=O)C1(CC1)NC(=O)c1ccno1)c1ncc(cc1F)-c1cc(Cl)cc(Cl)c1OCC(F)F Show InChI InChI=1S/C23H19Cl2F3N4O4/c1-11(31-22(34)23(3-4-23)32-21(33)17-2-5-30-36-17)19-16(26)6-12(9-29-19)14-7-13(24)8-15(25)20(14)35-10-18(27)28/h2,5-9,11,18H,3-4,10H2,1H3,(H,31,34)(H,32,33)/t11-/m1/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to human bradykinin B1 receptor expressed in rat CNS				Bioorg Med Chem Lett 18: 682-7 (2008) BindingDB Entry DOI: 10.7270/Q29024NB
					More data for this Ligand-Target Pair
B1 bradykinin receptor (Homo sapiens (Human))	BDBM50212094 (3,5-dichloro-3'-fluoro-4'-((R)-1-{[1-(2,2,2-triflu...) Show SMILES COC(=O)c1c(Cl)cc(Cl)cc1-c1ccc([C@@H](C)NC(=O)C2(CC2)NC(=O)C(F)(F)F)c(F)c1 Show InChI InChI=1S/C22H18Cl2F4N2O4/c1-10(29-19(32)21(5-6-21)30-20(33)22(26,27)28)13-4-3-11(7-16(13)25)14-8-12(23)9-15(24)17(14)18(31)34-2/h3-4,7-10H,5-6H2,1-2H3,(H,29,32)(H,30,33)/t10-/m1/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to human bradykinin B1 receptor expressed in rat CNS				Bioorg Med Chem Lett 18: 682-7 (2008) BindingDB Entry DOI: 10.7270/Q29024NB
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM50314681 ((5-chloro-2-(2H-1,2,3-triazol-2-yl)phenyl)(6-(6-fl...) Show SMILES Fc1ccc2nc(ncc2c1)N1CC2CC1CN(C2)C(=O)c1cc(Cl)ccc1-n1nccn1 Show InChI InChI=1S/C23H19ClFN7O/c24-16-1-4-21(32-27-5-6-28-32)19(9-16)22(33)30-11-14-7-18(13-30)31(12-14)23-26-10-15-8-17(25)2-3-20(15)29-23/h1-6,8-10,14,18H,7,11-13H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to OX1 receptor by radioligand displacement assay				Bioorg Med Chem Lett 20: 2311-5 (2010) Article DOI: 10.1016/j.bmcl.2010.01.138 BindingDB Entry DOI: 10.7270/Q2MK6D26
					More data for this Ligand-Target Pair
B1 bradykinin receptor (Homo sapiens (Human))	BDBM50210360 (CHEMBL234096 | N-(2-((4-cyano-4-(2-(trifluoromethy...) Show SMILES FC(F)(F)CC(=O)Nc1cccnc1NCC1CCC(CC1)(C#N)c1ccccc1C(F)(F)F |(-8.05,-29.89,;-6.71,-30.66,;-5.95,-29.33,;-7.48,-31.99,;-5.38,-31.43,;-5.38,-32.96,;-6.71,-33.73,;-4.06,-33.75,;-4.05,-35.29,;-5.39,-36.06,;-5.39,-37.6,;-4.05,-38.36,;-2.73,-37.6,;-2.73,-36.06,;-1.41,-35.27,;-.08,-34.5,;1.27,-35.25,;1.28,-36.8,;2.61,-37.57,;3.96,-36.77,;3.94,-35.22,;2.59,-34.47,;5.36,-36.1,;6.75,-35.44,;4.51,-38.19,;6.05,-38.2,;6.81,-39.54,;6.03,-40.87,;4.48,-40.86,;3.73,-39.52,;2.19,-39.5,;.65,-39.51,;2.13,-37.97,;2.26,-41.04,)| Show InChI InChI=1S/C23H22F6N4O/c24-22(25,26)12-19(34)33-18-6-3-11-31-20(18)32-13-15-7-9-21(14-30,10-8-15)16-4-1-2-5-17(16)23(27,28)29/h1-6,11,15H,7-10,12-13H2,(H,31,32)(H,33,34)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Curated by ChEMBL					Assay Description Binding affinity at human bradykinin B1 receptor				Bioorg Med Chem Lett 17: 3006-9 (2007) Article DOI: 10.1016/j.bmcl.2007.03.059 BindingDB Entry DOI: 10.7270/Q29C6X4F
					More data for this Ligand-Target Pair
B1 bradykinin receptor (Homo sapiens (Human))	BDBM50202429 (CHEMBL414962 | methyl 4'-{(1R)-1-[({1-[(difluoroac...) Show SMILES COC(=O)c1c(F)cccc1-c1ccc([C@@H](C)NC(=O)C2(CC2)NC(=O)C(F)F)c(F)c1 |r| Show InChI InChI=1S/C22H20F4N2O4/c1-11(27-21(31)22(8-9-22)28-19(29)18(25)26)13-7-6-12(10-16(13)24)14-4-3-5-15(23)17(14)20(30)32-2/h3-7,10-11,18H,8-9H2,1-2H3,(H,27,31)(H,28,29)/t11-/m1/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]des-Arg10 Leu9 kallidin from human bradykinin B1 receptor expressed in CHO cells				J Med Chem 50: 272-82 (2007) Article DOI: 10.1021/jm061094b BindingDB Entry DOI: 10.7270/Q2X63MMQ
					More data for this Ligand-Target Pair
B1 bradykinin receptor (Homo sapiens (Human))	BDBM50371657 (CHEMBL404370) Show SMILES COC(=O)c1c(Cl)cc(Cl)cc1-c1ccc([C@@H](C)NC(=O)C2(CC2)NC(=O)c2cc(OC)no2)c(F)c1 Show InChI InChI=1S/C25H22Cl2FN3O6/c1-12(29-24(34)25(6-7-25)30-22(32)19-11-20(35-2)31-37-19)15-5-4-13(8-18(15)28)16-9-14(26)10-17(27)21(16)23(33)36-3/h4-5,8-12H,6-7H2,1-3H3,(H,29,34)(H,30,32)/t12-/m1/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to human bradykinin B1 receptor expressed in rat CNS				Bioorg Med Chem Lett 18: 682-7 (2008) BindingDB Entry DOI: 10.7270/Q29024NB
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50090332 ((R)-4-(3,4-Difluoro-phenyl)-2-methyl-6-oxo-1,4,5,6...) Show SMILES CC1=C([C@H](CC(=O)N1)c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)c1ccc(F)cc1 |t:1| Show InChI InChI=1S/C27H30F3N3O2/c1-17-26(22(16-25(34)32-17)20-5-8-23(29)24(30)15-20)27(35)31-11-2-12-33-13-9-19(10-14-33)18-3-6-21(28)7-4-18/h3-8,15,19,22H,2,9-14,16H2,1H3,(H,31,35)(H,32,34)/t22-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co. Curated by ChEMBL					Assay Description In vitro antagonism at Alpha-1A adrenergic receptor				Bioorg Med Chem Lett 10: 1625-8 (2000) BindingDB Entry DOI: 10.7270/Q2445KQK
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM1489 (N-{3-[cyclopropyl({4-hydroxy-2-oxo-2H,5H,6H,7H,8H,...) Show SMILES Oc1c2CCCCCCc2oc(=O)c1C(C1CC1)c1cccc(NS(=O)(=O)c2ccc3ccccc3n2)c1 Show InChI InChI=1S/C30H30N2O5S/c33-29-23-11-3-1-2-4-13-25(23)37-30(34)28(29)27(20-14-15-20)21-9-7-10-22(18-21)32-38(35,36)26-17-16-19-8-5-6-12-24(19)31-26/h5-10,12,16-18,20,27,32-33H,1-4,11,13-15H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Upjohn					Assay Description HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...				J Med Chem 40: 1149-64 (1997) Article DOI: 10.1021/jm960441m BindingDB Entry DOI: 10.7270/Q2736P28
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM50321509 ((5-chloro-2-(2H-1,2,3-triazol-2-yl)phenyl)((1R,5R)...) Show SMILES Fc1ccc2nc(ncc2c1)N1C[C@H]2C[C@@H]1CN(C2)C(=O)c1cc(Cl)ccc1-n1nccn1 |r| Show InChI InChI=1S/C23H19ClFN7O/c24-16-1-4-21(32-27-5-6-28-32)19(9-16)22(33)30-11-14-7-18(13-30)31(12-14)23-26-10-15-8-17(25)2-3-20(15)29-23/h1-6,8-10,14,18H,7,11-13H2/t14-,18+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to OX1R				Bioorg Med Chem Lett 20: 4201-5 (2010) Article DOI: 10.1016/j.bmcl.2010.05.047 BindingDB Entry DOI: 10.7270/Q25Q4X3F
					More data for this Ligand-Target Pair
Orexin receptor type 2 (Homo sapiens (Human))	BDBM50321510 ((3-(7-fluoroquinazolin-2-yl)-3,9-di azabicyclo[4.2...) Show SMILES Cc1ccc(c(c1)C(=O)N1C2CCC1CN(CC2)c1ncc2ccc(F)cc2n1)-n1nccn1 Show InChI InChI=1S/C25H24FN7O/c1-16-2-7-23(33-28-9-10-29-33)21(12-16)24(34)32-19-5-6-20(32)15-31(11-8-19)25-27-14-17-3-4-18(26)13-22(17)30-25/h2-4,7,9-10,12-14,19-20H,5-6,8,11,15H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to OX2R				Bioorg Med Chem Lett 20: 4201-5 (2010) Article DOI: 10.1016/j.bmcl.2010.05.047 BindingDB Entry DOI: 10.7270/Q25Q4X3F
					More data for this Ligand-Target Pair
B1 bradykinin receptor (Homo sapiens (Human))	BDBM50264836 ((R)-N-(1-(5-(5-chloro-3-fluoro-2-(2-methyl-2H-tetr...) Show SMILES C[C@@H](NC(=O)C1(O)CCC(F)(F)CC1)c1ncc(cc1F)-c1cc(Cl)cc(F)c1-c1nnn(C)n1 |r| Show InChI InChI=1S/C22H21ClF4N6O2/c1-11(29-20(34)21(35)3-5-22(26,27)6-4-21)18-16(25)7-12(10-28-18)14-8-13(23)9-15(24)17(14)19-30-32-33(2)31-19/h7-11,35H,3-6H2,1-2H3,(H,29,34)/t11-/m1/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.410	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Curated by ChEMBL					Assay Description Displacement of [3H]des-arg10leu9kallidin from human bradykinin B1 receptor expressed in CHO cells by Wallac beta-plate scintillation counting				Bioorg Med Chem Lett 18: 5107-10 (2008) Article DOI: 10.1016/j.bmcl.2008.07.126 BindingDB Entry DOI: 10.7270/Q2GX4BCV
					More data for this Ligand-Target Pair
B1 bradykinin receptor (Homo sapiens (Human))	BDBM50202412 (3-Chloro-3'-fluoro-4'-((R)-1-{[1-(2,2,2-trifluoro-...) Show SMILES COC(=O)c1c(Cl)cccc1-c1ccc([C@@H](C)NC(=O)C2(CC2)NC(=O)C(F)(F)F)c(F)c1 |r| Show InChI InChI=1S/C22H19ClF4N2O4/c1-11(28-19(31)21(8-9-21)29-20(32)22(25,26)27)13-7-6-12(10-16(13)24)14-4-3-5-15(23)17(14)18(30)33-2/h3-7,10-11H,8-9H2,1-2H3,(H,28,31)(H,29,32)/t11-/m1/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.440	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Curated by ChEMBL					Assay Description Binding affinity to human BK1 receptor				Bioorg Med Chem Lett 17: 3608-12 (2007) Article DOI: 10.1016/j.bmcl.2007.04.040 BindingDB Entry DOI: 10.7270/Q2765F1K
					More data for this Ligand-Target Pair
B1 bradykinin receptor (Homo sapiens (Human))	BDBM50202412 (3-Chloro-3'-fluoro-4'-((R)-1-{[1-(2,2,2-trifluoro-...) Show SMILES COC(=O)c1c(Cl)cccc1-c1ccc([C@@H](C)NC(=O)C2(CC2)NC(=O)C(F)(F)F)c(F)c1 |r| Show InChI InChI=1S/C22H19ClF4N2O4/c1-11(28-19(31)21(8-9-21)29-20(32)22(25,26)27)13-7-6-12(10-16(13)24)14-4-3-5-15(23)17(14)18(30)33-2/h3-7,10-11H,8-9H2,1-2H3,(H,28,31)(H,29,32)/t11-/m1/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.440	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]des-Arg10 Leu9 kallidin from human bradykinin B1 receptor expressed in CHO cells				J Med Chem 50: 272-82 (2007) Article DOI: 10.1021/jm061094b BindingDB Entry DOI: 10.7270/Q2X63MMQ
					More data for this Ligand-Target Pair
B1 bradykinin receptor (Homo sapiens (Human))	BDBM50212094 (3,5-dichloro-3'-fluoro-4'-((R)-1-{[1-(2,2,2-triflu...) Show SMILES COC(=O)c1c(Cl)cc(Cl)cc1-c1ccc([C@@H](C)NC(=O)C2(CC2)NC(=O)C(F)(F)F)c(F)c1 Show InChI InChI=1S/C22H18Cl2F4N2O4/c1-10(29-19(32)21(5-6-21)30-20(33)22(26,27)28)13-4-3-11(7-16(13)25)14-8-12(23)9-15(24)17(14)18(31)34-2/h3-4,7-10H,5-6H2,1-2H3,(H,29,32)(H,30,33)/t10-/m1/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.460	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Curated by ChEMBL					Assay Description Binding affinity to human BK1 receptor				Bioorg Med Chem Lett 17: 3608-12 (2007) Article DOI: 10.1016/j.bmcl.2007.04.040 BindingDB Entry DOI: 10.7270/Q2765F1K
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50347375 (CHEMBL1801345) Show SMILES C[C@@H](NC(=O)C1(CC1)NC(=O)c1cncc(C)c1)c1ccc(cc1F)-n1nc(Cl)c2ccccc12 |r| Show InChI InChI=1S/C26H23ClFN5O2/c1-15-11-17(14-29-13-15)24(34)31-26(9-10-26)25(35)30-16(2)19-8-7-18(12-21(19)28)33-22-6-4-3-5-20(22)23(27)32-33/h3-8,11-14,16H,9-10H2,1-2H3,(H,30,35)(H,31,34)/t16-/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL 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
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of radioligand from human CB1 receptor expressed in CHO cells				Bioorg Med Chem Lett 20: 7011-4 (2010) Article DOI: 10.1016/j.bmcl.2010.09.121 BindingDB Entry DOI: 10.7270/Q2KS6RX9
					More data for this Ligand-Target Pair
Orexin receptor type 2 (Homo sapiens (Human))	BDBM50318696 (2-{(5R)-5-Methyl-4-[2-(2H-1,2,3-triazol-2-yl)benzo...) Show SMILES C[C@@H]1CCN(CCN1C(=O)c1ccccc1-n1nccn1)c1ncc2ccccc2n1 |r| Show InChI InChI=1S/C23H23N7O/c1-17-10-13-28(23-24-16-18-6-2-4-8-20(18)27-23)14-15-29(17)22(31)19-7-3-5-9-21(19)30-25-11-12-26-30/h2-9,11-12,16-17H,10,13-15H2,1H3/t17-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL 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
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R exp...				J Med Chem 53: 5320-32 (2010) Article DOI: 10.1021/jm100541c BindingDB Entry DOI: 10.7270/Q29K4C61
					More data for this Ligand-Target Pair
B1 bradykinin receptor (Homo sapiens (Human))	BDBM50265334 ((R)-N-(1-(5-(5-chloro-3-fluoro-2-(2-methyl-2H-tetr...) Show SMILES C[C@@H](NC(=O)C1(O)CCCC1)c1ncc(cc1F)-c1cc(Cl)cc(F)c1-c1nnn(C)n1 |r| Show InChI InChI=1S/C21H21ClF2N6O2/c1-11(26-20(31)21(32)5-3-4-6-21)18-16(24)7-12(10-25-18)14-8-13(22)9-15(23)17(14)19-27-29-30(2)28-19/h7-11,32H,3-6H2,1-2H3,(H,26,31)/t11-/m1/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.480	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Curated by ChEMBL					Assay Description Displacement of [3H]des-arg10leu9kallidin from human bradykinin B1 receptor expressed in CHO cells by Wallac beta-plate scintillation counting				Bioorg Med Chem Lett 18: 5107-10 (2008) Article DOI: 10.1016/j.bmcl.2008.07.126 BindingDB Entry DOI: 10.7270/Q2GX4BCV
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50347383 (CHEMBL1801344) Show SMILES C[C@@H](NC(=O)C1(CC1)NC(=O)c1ccc(Br)nc1)c1ccc(cc1F)-n1nc(Cl)c2ccccc12 |r| Show InChI InChI=1S/C25H20BrClFN5O2/c1-14(30-24(35)25(10-11-25)31-23(34)15-6-9-21(26)29-13-15)17-8-7-16(12-19(17)28)33-20-5-3-2-4-18(20)22(27)32-33/h2-9,12-14H,10-11H2,1H3,(H,30,35)(H,31,34)/t14-/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.490	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of radioligand from human CB1 receptor expressed in CHO cells				Bioorg Med Chem Lett 20: 7011-4 (2010) Article DOI: 10.1016/j.bmcl.2010.09.121 BindingDB Entry DOI: 10.7270/Q2KS6RX9
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM1511 (N-[3-(1-{4-hydroxy-2-oxo-2H,5H,6H,7H,8H,9H,10H-cyc...) Show SMILES CC(C)C(c1cccc(NS(=O)(=O)c2cn(C)cn2)c1)c1c(O)c2CCCCCCc2oc1=O Show InChI InChI=1S/C25H31N3O5S/c1-16(2)22(23-24(29)19-11-6-4-5-7-12-20(19)33-25(23)30)17-9-8-10-18(13-17)27-34(31,32)21-14-28(3)15-26-21/h8-10,13-16,22,27,29H,4-7,11-12H2,1-3H3	PDB MMDB UniProtKB/SwissProt B.MOAD 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
Upjohn					Assay Description HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...				J Med Chem 40: 1149-64 (1997) Article DOI: 10.1021/jm960441m BindingDB Entry DOI: 10.7270/Q2736P28
					More data for this Ligand-Target Pair
B1 bradykinin receptor (Homo sapiens (Human))	BDBM50229295 ((R)-N-((R)-1-(5-(5-chloro-3-fluoro-2-(5-methyl-1,2...) Show SMILES C[C@@H](NC(=O)[C@@](C)(O)C(F)(F)F)c1ncc(cc1F)-c1cc(Cl)cc(F)c1-c1noc(C)n1 |r| Show InChI InChI=1S/C20H16ClF5N4O3/c1-8(28-18(31)19(3,32)20(24,25)26)16-14(23)4-10(7-27-16)12-5-11(21)6-13(22)15(12)17-29-9(2)33-30-17/h4-8,32H,1-3H3,(H,28,31)/t8-,19-/m1/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Curated by ChEMBL					Assay Description Displacement of [3H]des-arg10leu9kallidin from human bradykinin B1 receptor expressed in CHO cells by Wallac beta-plate scintillation counting				Bioorg Med Chem Lett 18: 5107-10 (2008) Article DOI: 10.1016/j.bmcl.2008.07.126 BindingDB Entry DOI: 10.7270/Q2GX4BCV
					More data for this Ligand-Target Pair

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