Compile Data Set for Download or QSAR

Found 20145 hits with Last Name = 'she' and Initial = 'j'   

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
Isoform PDE10A2 of cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (PDE10A2) (Homo sapiens (Human))	BDBM194104 (US9200001, 18) Show SMILES COc1ccc(Cc2nc(C)nn2-c2cc(\C=C\c3ccc4ccccc4n3)nc(C)n2)cc1OC Show InChI InChI=1S/C28H26N6O2/c1-18-29-23(13-12-22-11-10-21-7-5-6-8-24(21)32-22)17-28(30-18)34-27(31-19(2)33-34)16-20-9-14-25(35-3)26(15-20)36-4/h5-15,17H,16H2,1-4H3/b13-12+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.00200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exp...				US Patent US9200001 (2015) BindingDB Entry DOI: 10.7270/Q2BP01M3
					More data for this Ligand-Target Pair
Isoform PDE10A2 of cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (PDE10A2) (Homo sapiens (Human))	BDBM194105 (US9200001, 19) Show SMILES COc1ccc(Cc2nc(C)nn2-c2cc(\C=C\c3ccccn3)nc(C)n2)cc1OC Show InChI InChI=1S/C24H24N6O2/c1-16-26-20(10-9-19-7-5-6-12-25-19)15-24(27-16)30-23(28-17(2)29-30)14-18-8-11-21(31-3)22(13-18)32-4/h5-13,15H,14H2,1-4H3/b10-9+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.00200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exp...				US Patent US9200001 (2015) BindingDB Entry DOI: 10.7270/Q2BP01M3
					More data for this Ligand-Target Pair
Isoform PDE10A2 of cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (PDE10A2) (Homo sapiens (Human))	BDBM194113 (US9200001, 28) Show SMILES COc1ccc(Cc2nc(C)nn2-c2cc(nc(C)n2)C2CC2c2nc3ccccc3n2C)cc1OC Show InChI InChI=1S/C28H29N7O2/c1-16-29-22(19-14-20(19)28-32-21-8-6-7-9-23(21)34(28)3)15-27(30-16)35-26(31-17(2)33-35)13-18-10-11-24(36-4)25(12-18)37-5/h6-12,15,19-20H,13-14H2,1-5H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.00300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exp...				US Patent US9200001 (2015) BindingDB Entry DOI: 10.7270/Q2BP01M3
					More data for this Ligand-Target Pair
Isoform PDE10A2 of cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (PDE10A2) (Homo sapiens (Human))	BDBM194090 (US9200001, 3) Show SMILES COc1ccc(Cc2nc(C)nn2-c2cc(CCc3ccc4ccccc4n3)nc(C)n2)cc1OC Show InChI InChI=1S/C28H28N6O2/c1-18-29-23(13-12-22-11-10-21-7-5-6-8-24(21)32-22)17-28(30-18)34-27(31-19(2)33-34)16-20-9-14-25(35-3)26(15-20)36-4/h5-11,14-15,17H,12-13,16H2,1-4H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.00400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exp...				US Patent US9200001 (2015) BindingDB Entry DOI: 10.7270/Q2BP01M3
					More data for this Ligand-Target Pair
Isoform PDE10A2 of cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (PDE10A2) (Homo sapiens (Human))	BDBM194122 (US9200001, 38) Show SMILES COc1ccc(Cc2nc(C)nn2-c2cc(nc(C)n2)C2CC2c2nc3ccccc3[nH]2)cc1OC Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.00500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exp...				US Patent US9200001 (2015) BindingDB Entry DOI: 10.7270/Q2BP01M3
					More data for this Ligand-Target Pair
Isoform PDE10A2 of cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (PDE10A2) (Homo sapiens (Human))	BDBM194223 (US9200001, 26) Show SMILES COc1ccc(Cc2nc(C)nn2-c2cc(nc(C)n2)[C@@H]2C[C@H]2c2nc3ccccc3[nH]2)cc1OC |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.00500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exp...				US Patent US9200001 (2015) BindingDB Entry DOI: 10.7270/Q2BP01M3
					More data for this Ligand-Target Pair
Isoform PDE10A2 of cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (PDE10A2) (Homo sapiens (Human))	BDBM194099 (US9200001, 13) Show SMILES COc1ccc(Cc2nc(C)nn2-c2cc(\C=C\c3ccc4ncccc4n3)nc(C)n2)cc1OC Show InChI InChI=1S/C27H25N7O2/c1-17-29-21(9-8-20-10-11-22-23(32-20)6-5-13-28-22)16-27(30-17)34-26(31-18(2)33-34)15-19-7-12-24(35-3)25(14-19)36-4/h5-14,16H,15H2,1-4H3/b9-8+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exp...				US Patent US9200001 (2015) BindingDB Entry DOI: 10.7270/Q2BP01M3
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50243536 (CHEMBL4062749) Show SMILES Cc1c(nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OS(=O)(=O)CCC(F)(F)F)cc1)C(=O)N[C@@H]1CCCC[C@@H]1O |r| Show InChI InChI=1S/C26H26Cl2F3N3O5S/c1-15-23(25(36)32-21-4-2-3-5-22(21)35)33-24(19-11-6-16(27)14-20(19)28)34(15)17-7-9-18(10-8-17)39-40(37,38)13-12-26(29,30)31/h6-11,14,21-22,35H,2-5,12-13H2,1H3,(H,32,36)/t21-,22+/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt 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
Leiden University Curated by ChEMBL					Assay Description Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in beta-galactosidase expressing CHOK1 cell membranes after 60 mins by scin...				J Med Chem 60: 9545-9564 (2017) Article DOI: 10.1021/acs.jmedchem.7b00861 BindingDB Entry DOI: 10.7270/Q2X92DQ7
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50243536 (CHEMBL4062749) Show SMILES Cc1c(nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OS(=O)(=O)CCC(F)(F)F)cc1)C(=O)N[C@@H]1CCCC[C@@H]1O |r| Show InChI InChI=1S/C26H26Cl2F3N3O5S/c1-15-23(25(36)32-21-4-2-3-5-22(21)35)33-24(19-11-6-16(27)14-20(19)28)34(15)17-7-9-18(10-8-17)39-40(37,38)13-12-26(29,30)31/h6-11,14,21-22,35H,2-5,12-13H2,1H3,(H,32,36)/t21-,22+/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt 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
Leiden University Curated by ChEMBL					Assay Description Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in beta-galactosidase expressing CHOK1 cell membranes after 60 mins by scin...				J Med Chem 60: 9545-9564 (2017) Article DOI: 10.1021/acs.jmedchem.7b00861 BindingDB Entry DOI: 10.7270/Q2X92DQ7
					More data for this Ligand-Target Pair
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM50379086 (CHEMBL2012521 | CHEMBL2012522 | LY-377604) Show SMILES CC(C)(Cc1ccc(Oc2ccc(cn2)C(N)=O)cc1)NC[C@H](O)COc1cccc2[nH]c3ccccc3c12 |r| Show InChI InChI=1S/C31H32N4O4/c1-31(2,16-20-10-13-23(14-11-20)39-28-15-12-21(17-33-28)30(32)37)34-18-22(36)19-38-27-9-5-8-26-29(27)24-6-3-4-7-25(24)35-26/h3-15,17,22,34-36H,16,18-19H2,1-2H3,(H2,32,37)/t22-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	0.0120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Displacement of [125I]Iodocyanopindolol from human adrenergic beta2 receptor expressed in insect sf9 cells by scintillation counting				ACS Med Chem Lett 2: 583-586 (2011) Article DOI: 10.1021/ml200071k BindingDB Entry DOI: 10.7270/Q20R9QDP
					More data for this Ligand-Target Pair
Isoform PDE10A2 of cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (PDE10A2) (Homo sapiens (Human))	BDBM194089 (US9200001, 2) Show SMILES COc1ccc(Cc2nc(C)nn2-c2cc(nc(C)n2)C#Cc2ccc3ccccc3n2)cc1OC Show InChI InChI=1S/C28H24N6O2/c1-18-29-23(13-12-22-11-10-21-7-5-6-8-24(21)32-22)17-28(30-18)34-27(31-19(2)33-34)16-20-9-14-25(35-3)26(15-20)36-4/h5-11,14-15,17H,16H2,1-4H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.0230	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exp...				US Patent US9200001 (2015) BindingDB Entry DOI: 10.7270/Q2BP01M3
					More data for this Ligand-Target Pair
Beta-1 adrenergic receptor (Homo sapiens (Human))	BDBM50379086 (CHEMBL2012521 | CHEMBL2012522 | LY-377604) Show SMILES CC(C)(Cc1ccc(Oc2ccc(cn2)C(N)=O)cc1)NC[C@H](O)COc1cccc2[nH]c3ccccc3c12 |r| Show InChI InChI=1S/C31H32N4O4/c1-31(2,16-20-10-13-23(14-11-20)39-28-15-12-21(17-33-28)30(32)37)34-18-22(36)19-38-27-9-5-8-26-29(27)24-6-3-4-7-25(24)35-26/h3-15,17,22,34-36H,16,18-19H2,1-2H3,(H2,32,37)/t22-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	0.0230	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Displacement of [125I]Iodocyanopindolol from human adrenergic beta1 receptor expressed in insect sf9 cells by scintillation counting				ACS Med Chem Lett 2: 583-586 (2011) Article DOI: 10.1021/ml200071k BindingDB Entry DOI: 10.7270/Q20R9QDP
					More data for this Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor (Homo sapiens (Human))	BDBM50315401 ((R)-1-((2'-oxo-1',2',6,8-tetrahydrospiro[cyclopent...) Show SMILES O=C1Nc2ncccc2[C@]11Cc2cc3ccc(Cn4c5cccc6NC(=O)Cn(c56)c4=O)nc3cc2C1 |r| Show InChI InChI=1S/C28H20N6O3/c35-23-14-34-24-20(31-23)4-1-5-22(24)33(27(34)37)13-18-7-6-15-9-16-11-28(12-17(16)10-21(15)30-18)19-3-2-8-29-25(19)32-26(28)36/h1-10H,11-14H2,(H,31,35)(H,29,32,36)/t28-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0230	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck& Co. Curated by ChEMBL					Assay Description Displacement of [125I]human CLR from human CGRP expressed in HEK293 cells coexpressing human RAMP1				Bioorg Med Chem Lett 20: 2572-6 (2010) Article DOI: 10.1016/j.bmcl.2010.02.086 BindingDB Entry DOI: 10.7270/Q2765FFZ
					More data for this Ligand-Target Pair
Serine protease 1 (Bos taurus (bovine))	BDBM50076227 ((1S,7S)-7-Amino-7-benzyl-hexahydro-pyrazolo[1,2-a]...) Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)CN12)C(=O)C(=O)NCCc1ccccc1 Show InChI InChI=1S/C30H42N8O3/c31-29(32)35-16-7-12-24(26(39)28(41)34-17-13-22-8-3-1-4-9-22)36-27(40)25-14-18-37-19-15-30(33,21-38(25)37)20-23-10-5-2-6-11-23/h1-6,8-11,24-25H,7,12-21,33H2,(H,34,41)(H,36,40)(H4,31,32,35)/t24-,25-,30+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0270	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Molecumetics Ltd. Curated by ChEMBL					Assay Description Inhibitory concentration of the compound against trypsin.				J Med Chem 42: 1367-75 (1999) Article DOI: 10.1021/jm980354p BindingDB Entry DOI: 10.7270/Q20Z72G1
					More data for this Ligand-Target Pair
Isoform PDE10A2 of cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (PDE10A2) (Homo sapiens (Human))	BDBM194111 (US9200001, 25) Show SMILES COc1ccc(Cc2nc(C)nn2-c2cc(nc(C)n2)[C@H]2C[C@@H]2c2nc3ccccc3[nH]2)cc1OC |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.0270	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exp...				US Patent US9200001 (2015) BindingDB Entry DOI: 10.7270/Q2BP01M3
					More data for this Ligand-Target Pair
Isoform PDE10A2 of cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (PDE10A2) (Homo sapiens (Human))	BDBM194102 (US9200001, 16) Show SMILES COc1ccc(Cc2nc(C)nn2-c2cc(CCc3ccc4ncccc4n3)nc(C)n2)cc1OC Show InChI InChI=1S/C27H27N7O2/c1-17-29-21(9-8-20-10-11-22-23(32-20)6-5-13-28-22)16-27(30-17)34-26(31-18(2)33-34)15-19-7-12-24(35-3)25(14-19)36-4/h5-7,10-14,16H,8-9,15H2,1-4H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.0270	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exp...				US Patent US9200001 (2015) BindingDB Entry DOI: 10.7270/Q2BP01M3
					More data for this Ligand-Target Pair
Isoform PDE10A2 of cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (PDE10A2) (Homo sapiens (Human))	BDBM194095 (US9200001, 8) Show SMILES COc1ccc(Cc2nc(C)nn2-c2cc(CCc3ccc4ccccc4n3)nc(C)n2)nc1OC Show InChI InChI=1S/C27H27N7O2/c1-17-28-21(12-11-20-10-9-19-7-5-6-8-23(19)31-20)15-25(29-17)34-26(30-18(2)33-34)16-22-13-14-24(35-3)27(32-22)36-4/h5-10,13-15H,11-12,16H2,1-4H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.0280	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exp...				US Patent US9200001 (2015) BindingDB Entry DOI: 10.7270/Q2BP01M3
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50085666 ((2S,3S,4R,5R)-5-{6-(2,2-Diphenyl-ethylamino)-2-[2-...) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCc3cnc[nH]3)nc12 Show InChI InChI=1S/C31H35N9O4/c1-2-33-29(43)26-24(41)25(42)30(44-26)40-18-37-23-27(38-31(39-28(23)40)34-14-13-21-15-32-17-36-21)35-16-22(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,15,17-18,22,24-26,30,41-42H,2,13-14,16H2,1H3,(H,32,36)(H,33,43)(H2,34,35,38,39)/t24-,25+,26-,30+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Glaxo Wellcome Medicines Research Centre Curated by ChEMBL					Assay Description In vitro inhibition of human neutrophil activation via Adenosine A2A receptor.				Bioorg Med Chem Lett 10: 403-6 (2000) BindingDB Entry DOI: 10.7270/Q2XK8G2K
					More data for this Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor (Homo sapiens (Human))	BDBM50254445 ((S)-2-(2,5-dioxo-2,4,5,6-tetrahydro-1H-imidazo[1,5...) Show SMILES O=C(Cn1c2cccc3NC(=O)Cn(c23)c1=O)Nc1ccc2C[C@@]3(Cc2c1)C(=O)Nc1ncccc31 |r| Show InChI InChI=1S/C26H20N6O4/c33-20(12-31-19-5-1-4-18-22(19)32(25(31)36)13-21(34)29-18)28-16-7-6-14-10-26(11-15(14)9-16)17-3-2-8-27-23(17)30-24(26)35/h1-9H,10-13H2,(H,28,33)(H,29,34)(H,27,30,35)/t26-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0390	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 [125I]human CGRP from human CLR expressed in HEK293 cells coexpressing human RAMP1				Bioorg Med Chem Lett 19: 4740-2 (2009) Article DOI: 10.1016/j.bmcl.2009.06.057 BindingDB Entry DOI: 10.7270/Q2QV3MJH
					More data for this Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor (Homo sapiens (Human))	BDBM50254445 ((S)-2-(2,5-dioxo-2,4,5,6-tetrahydro-1H-imidazo[1,5...) Show SMILES O=C(Cn1c2cccc3NC(=O)Cn(c23)c1=O)Nc1ccc2C[C@@]3(Cc2c1)C(=O)Nc1ncccc31 |r| Show InChI InChI=1S/C26H20N6O4/c33-20(12-31-19-5-1-4-18-22(19)32(25(31)36)13-21(34)29-18)28-16-7-6-14-10-26(11-15(14)9-16)17-3-2-8-27-23(17)30-24(26)35/h1-9H,10-13H2,(H,28,33)(H,29,34)(H,27,30,35)/t26-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL 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
Merck& Co. Curated by ChEMBL					Assay Description Displacement of [125I]human CLR from human CGRP expressed in HEK293 cells coexpressing human RAMP1				Bioorg Med Chem Lett 20: 2572-6 (2010) Article DOI: 10.1016/j.bmcl.2010.02.086 BindingDB Entry DOI: 10.7270/Q2765FFZ
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50085674 ((2S,3S,4R,5R)-5-[2-(4-Amino-cyclohexylamino)-6-(2,...) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(N[C@H]3CC[C@H](N)CC3)nc12 |wU:7.12,5.4,35.37,wD:8.8,10.11,38.41,(-2.14,-10.42,;-1.05,-9.34,;-1.45,-7.85,;-.35,-6.77,;-.7,-5.26,;1.12,-7.24,;2.36,-6.34,;3.6,-7.24,;3.12,-8.72,;4.04,-9.95,;1.59,-8.72,;.69,-9.95,;3.38,-4.67,;4.3,-3.42,;3.38,-2.18,;1.92,-2.66,;.59,-1.89,;.57,-.35,;1.92,.42,;1.89,1.96,;3.23,2.73,;4.55,1.96,;5.89,2.73,;5.89,4.28,;4.53,5.03,;3.21,4.26,;.57,2.71,;.57,4.26,;-.77,5.01,;-2.1,4.24,;-2.09,2.7,;-.77,1.93,;-.75,-2.66,;-.75,-4.22,;-2.09,-4.98,;-2.87,-3.64,;-4.41,-3.66,;-5.2,-2.31,;-4.42,-.95,;-5.2,.37,;-2.87,-.95,;-2.09,-2.29,;.59,-4.98,;1.92,-4.2,)| Show InChI InChI=1S/C32H40N8O4/c1-2-34-30(43)27-25(41)26(42)31(44-27)40-18-36-24-28(38-32(39-29(24)40)37-22-15-13-21(33)14-16-22)35-17-23(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,18,21-23,25-27,31,41-42H,2,13-17,33H2,1H3,(H,34,43)(H2,35,37,38,39)/t21-,22-,25-,26+,27-,31+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Glaxo Wellcome Medicines Research Centre Curated by ChEMBL					Assay Description In vitro inhibition of human neutrophil activation via Adenosine A2A receptor.				Bioorg Med Chem Lett 10: 403-6 (2000) BindingDB Entry DOI: 10.7270/Q2XK8G2K
					More data for this Ligand-Target Pair
Isoform PDE10A2 of cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (PDE10A2) (Homo sapiens (Human))	BDBM194101 (US9200001, 15) Show SMILES COc1ncc(Cc2nc(C)nn2-c2cc(CCc3ccc4ccccc4n3)nc(C)n2)nc1OC Show InChI InChI=1S/C26H26N8O2/c1-16-28-20(12-11-19-10-9-18-7-5-6-8-22(18)31-19)13-23(29-16)34-24(30-17(2)33-34)14-21-15-27-25(35-3)26(32-21)36-4/h5-10,13,15H,11-12,14H2,1-4H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.0560	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exp...				US Patent US9200001 (2015) BindingDB Entry DOI: 10.7270/Q2BP01M3
					More data for this Ligand-Target Pair
Isoform PDE10A2 of cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (PDE10A2) (Homo sapiens (Human))	BDBM236019 (US9365562, 57) Show SMILES Cc1nc(Cc2cc(F)ccc2F)n(n1)-c1cc(nc(C)n1)N1CC(C1)c1nc2ccccc2n1C Show InChI InChI=1S/C26H24F2N8/c1-15-29-23(35-13-18(14-35)26-32-21-6-4-5-7-22(21)34(26)3)12-25(30-15)36-24(31-16(2)33-36)11-17-10-19(27)8-9-20(17)28/h4-10,12,18H,11,13-14H2,1-3H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0650	-58.1	n/a	n/a	n/a	n/a	n/a	7.2	25
Merck Sharp & Dohme Corp. US Patent					Assay Description The fluorescence polarization assay for cyclic nucleotide phosphodiesterases was performed using an IMAP® FP kit supplied by Molecular Devices, S...				US Patent US9365562 (2016) BindingDB Entry DOI: 10.7270/Q2ST7NQZ
					More data for this Ligand-Target Pair
Isoform PDE10A2 of cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (PDE10A2) (Homo sapiens (Human))	BDBM194119 (US9200001, 34) Show SMILES COc1ccc(Cc2nc(C)nn2-c2cc(nc(C)n2)C2CC2c2ccc3ncccc3n2)cc1OC Show InChI InChI=1S/C28H27N7O2/c1-16-30-24(20-14-19(20)21-8-9-22-23(33-21)6-5-11-29-22)15-28(31-16)35-27(32-17(2)34-35)13-18-7-10-25(36-3)26(12-18)37-4/h5-12,15,19-20H,13-14H2,1-4H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.0680	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exp...				US Patent US9200001 (2015) BindingDB Entry DOI: 10.7270/Q2BP01M3
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Homo sapiens (Human))	BDBM50144508 (4-Methyl-1-(5-phenyl-pentyl)-piperidine | CHEMBL30...) Show SMILES CC1CCN(CCCCCc2ccccc2)CC1 Show InChI InChI=1S/C17H27N/c1-16-11-14-18(15-12-16)13-7-3-6-10-17-8-4-2-5-9-17/h2,4-5,8-9,16H,3,6-7,10-15H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.0700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Virginia Commonwealth University Curated by ChEMBL					Assay Description Binding affinity for Sigma receptor type 1,using [3H]-(+)-pentazocine as radioligand				Bioorg Med Chem Lett 14: 2217-20 (2004) Article DOI: 10.1016/j.bmcl.2004.02.018 BindingDB Entry DOI: 10.7270/Q2R210T8
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50076227 ((1S,7S)-7-Amino-7-benzyl-hexahydro-pyrazolo[1,2-a]...) Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)CN12)C(=O)C(=O)NCCc1ccccc1 Show InChI InChI=1S/C30H42N8O3/c31-29(32)35-16-7-12-24(26(39)28(41)34-17-13-22-8-3-1-4-9-22)36-27(40)25-14-18-37-19-15-30(33,21-38(25)37)20-23-10-5-2-6-11-23/h1-6,8-11,24-25H,7,12-21,33H2,(H,34,41)(H,36,40)(H4,31,32,35)/t24-,25-,30+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0710	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Molecumetics Ltd. Curated by ChEMBL					Assay Description Inhibitory concentration of the compound against thrombin.				J Med Chem 42: 1367-75 (1999) Article DOI: 10.1021/jm980354p BindingDB Entry DOI: 10.7270/Q20Z72G1
					More data for this Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor (Homo sapiens (Human))	BDBM50315409 (2a-ethyl-1-(((R)-2'-oxo-1',2',6,8-tetrahydrospiro[...) Show SMILES CCC12CN(Cc3ccc4cc5C[C@]6(Cc5cc4n3)C(=O)Nc3ncccc63)c3cccc(NC(=O)C1)c23 |r| Show InChI InChI=1S/C31H27N5O2/c1-2-30-15-26(37)34-23-6-3-7-25(27(23)30)36(17-30)16-21-9-8-18-11-19-13-31(14-20(19)12-24(18)33-21)22-5-4-10-32-28(22)35-29(31)38/h3-12H,2,13-17H2,1H3,(H,34,37)(H,32,35,38)/t30?,31-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0720	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck& Co. Curated by ChEMBL					Assay Description Displacement of [125I]human CLR from human CGRP expressed in HEK293 cells coexpressing human RAMP1				Bioorg Med Chem Lett 20: 2572-6 (2010) Article DOI: 10.1016/j.bmcl.2010.02.086 BindingDB Entry DOI: 10.7270/Q2765FFZ
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50076224 ((1S,7S)-7-Amino-7-benzyl-hexahydro-pyrazolo[1,2-a]...) Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)CN12)C(=O)C(=O)NCc1ccccc1 Show InChI InChI=1S/C29H40N8O3/c30-28(31)33-15-7-12-23(25(38)27(40)34-19-22-10-5-2-6-11-22)35-26(39)24-13-16-36-17-14-29(32,20-37(24)36)18-21-8-3-1-4-9-21/h1-6,8-11,23-24H,7,12-20,32H2,(H,34,40)(H,35,39)(H4,30,31,33)/t23-,24-,29+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0730	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Molecumetics Ltd. Curated by ChEMBL					Assay Description Inhibitory concentration of the compound against thrombin.				J Med Chem 42: 1367-75 (1999) Article DOI: 10.1021/jm980354p BindingDB Entry DOI: 10.7270/Q20Z72G1
					More data for this Ligand-Target Pair
Isoform PDE10A2 of cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (PDE10A2) (Homo sapiens (Human))	BDBM194094 (US9200001, 7) Show SMILES COc1ccc(Cc2nc(C)nn2-c2cc(nc(C)n2)C#Cc2ccc3ccccc3n2)nc1OC Show InChI InChI=1S/C27H23N7O2/c1-17-28-21(12-11-20-10-9-19-7-5-6-8-23(19)31-20)15-25(29-17)34-26(30-18(2)33-34)16-22-13-14-24(35-3)27(32-22)36-4/h5-10,13-15H,16H2,1-4H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.0730	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exp...				US Patent US9200001 (2015) BindingDB Entry DOI: 10.7270/Q2BP01M3
					More data for this Ligand-Target Pair
Serine protease 1 (Bos taurus (bovine))	BDBM50076224 ((1S,7S)-7-Amino-7-benzyl-hexahydro-pyrazolo[1,2-a]...) Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)CN12)C(=O)C(=O)NCc1ccccc1 Show InChI InChI=1S/C29H40N8O3/c30-28(31)33-15-7-12-23(25(38)27(40)34-19-22-10-5-2-6-11-22)35-26(39)24-13-16-36-17-14-29(32,20-37(24)36)18-21-8-3-1-4-9-21/h1-6,8-11,23-24H,7,12-20,32H2,(H,34,40)(H,35,39)(H4,30,31,33)/t23-,24-,29+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0730	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Molecumetics Ltd. Curated by ChEMBL					Assay Description Inhibitory concentration of the compound against trypsin.				J Med Chem 42: 1367-75 (1999) Article DOI: 10.1021/jm980354p BindingDB Entry DOI: 10.7270/Q20Z72G1
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50085671 ((2S,3S,4R,5R)-5-[6-(2,2-Diphenyl-ethylamino)-2-(2-...) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCN3CCCCC3)nc12 Show InChI InChI=1S/C33H42N8O4/c1-2-34-31(44)28-26(42)27(43)32(45-28)41-21-37-25-29(38-33(39-30(25)41)35-16-19-40-17-10-5-11-18-40)36-20-24(22-12-6-3-7-13-22)23-14-8-4-9-15-23/h3-4,6-9,12-15,21,24,26-28,32,42-43H,2,5,10-11,16-20H2,1H3,(H,34,44)(H2,35,36,38,39)/t26-,27+,28-,32+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Glaxo Wellcome Medicines Research Centre Curated by ChEMBL					Assay Description In vitro inhibition of human neutrophil activation via Adenosine A2A receptor.				Bioorg Med Chem Lett 10: 403-6 (2000) BindingDB Entry DOI: 10.7270/Q2XK8G2K
					More data for this Ligand-Target Pair
Isoform PDE10A2 of cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (PDE10A2) (Homo sapiens (Human))	BDBM194145 (US9200001, 61) Show SMILES Cc1nc(C)n(n1)-c1cc(nc(n1)C#N)[C@@H]1C[C@H]1c1nc2ccccc2n1C |r| Show InChI InChI=1S/C20H18N8/c1-11-22-12(2)28(26-11)19-9-16(23-18(10-21)25-19)13-8-14(13)20-24-15-6-4-5-7-17(15)27(20)3/h4-7,9,13-14H,8H2,1-3H3/t13-,14-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.0850	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exp...				US Patent US9200001 (2015) BindingDB Entry DOI: 10.7270/Q2BP01M3
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Homo sapiens (Human))	BDBM50144518 (1-(5,5-Diphenyl-pentyl)-4-methyl-piperidine | CHEM...) Show SMILES CC1CCN(CCCCC(c2ccccc2)c2ccccc2)CC1 Show InChI InChI=1S/C23H31N/c1-20-15-18-24(19-16-20)17-9-8-14-23(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-7,10-13,20,23H,8-9,14-19H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.0900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Virginia Commonwealth University Curated by ChEMBL					Assay Description Binding affinity for Sigma receptor type 1,using [3H]-(+)-pentazocine as radioligand				Bioorg Med Chem Lett 14: 2217-20 (2004) Article DOI: 10.1016/j.bmcl.2004.02.018 BindingDB Entry DOI: 10.7270/Q2R210T8
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50243625 (CHEMBL4094098) Show SMILES Cc1c(nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OS(=O)(=O)CCC(F)(F)F)cc1)C(=O)Nc1ccc(F)nc1 Show InChI InChI=1S/C25H18Cl2F4N4O4S/c1-14-22(24(36)33-16-3-9-21(28)32-13-16)34-23(19-8-2-15(26)12-20(19)27)35(14)17-4-6-18(7-5-17)39-40(37,38)11-10-25(29,30)31/h2-9,12-13H,10-11H2,1H3,(H,33,36)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Leiden University Curated by ChEMBL					Assay Description Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in beta-galactosidase expressing CHOK1 cell membranes after 60 mins by scin...				J Med Chem 60: 9545-9564 (2017) Article DOI: 10.1021/acs.jmedchem.7b00861 BindingDB Entry DOI: 10.7270/Q2X92DQ7
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50243545 (CHEMBL4078689) Show SMILES Cc1c(nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OCCCF)cc1)C(=O)NN1CCCCC1 Show InChI InChI=1S/C25H27Cl2FN4O2/c1-17-23(25(33)30-31-13-3-2-4-14-31)29-24(21-11-6-18(26)16-22(21)27)32(17)19-7-9-20(10-8-19)34-15-5-12-28/h6-11,16H,2-5,12-15H2,1H3,(H,30,33)	PDB NCI pathway 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
Leiden University Curated by ChEMBL					Assay Description Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in beta-galactosidase expressing CHOK1 cell membranes after 60 mins by scin...				J Med Chem 60: 9545-9564 (2017) Article DOI: 10.1021/acs.jmedchem.7b00861 BindingDB Entry DOI: 10.7270/Q2X92DQ7
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2 (Homo sapiens (Human))	BDBM50246967 (CHEMBL4080228 | US10570121, Example 81) Show SMILES CO[C@H](C1COC1)c1cc(Cl)c2CCN(Cc3c(OC)cc(C)[nH]c3=O)C(=O)c2c1Cl |r| Show InChI InChI=1S/C22H24Cl2N2O5/c1-11-6-17(29-2)15(21(27)25-11)8-26-5-4-13-16(23)7-14(19(24)18(13)22(26)28)20(30-3)12-9-31-10-12/h6-7,12,20H,4-5,8-10H2,1-3H3,(H,25,27)/t20-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	MCE PC cid PC sid PDB UniChem	PDB Article PubMed	<0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
WuXi AppTec Curated by ChEMBL					Assay Description Binding affinity to EZH2 (unknown origin)				J Med Chem 61: 650-665 (2018) Article DOI: 10.1021/acs.jmedchem.7b01375 BindingDB Entry DOI: 10.7270/Q2X069G8
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50085668 ((2S,3S,4R,5R)-5-[6-Amino-2-((1R,2R)-2-hydroxy-cycl...) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(N[C@@H]3CCC[C@H]3O)nc12 Show InChI InChI=1S/C17H25N7O5/c1-2-19-15(28)12-10(26)11(27)16(29-12)24-6-20-9-13(18)22-17(23-14(9)24)21-7-4-3-5-8(7)25/h6-8,10-12,16,25-27H,2-5H2,1H3,(H,19,28)(H3,18,21,22,23)/t7-,8-,10+,11-,12+,16-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Glaxo Wellcome Medicines Research Centre Curated by ChEMBL					Assay Description In vitro inhibition of human neutrophil activation via Adenosine A2A receptor.				Bioorg Med Chem Lett 10: 403-6 (2000) BindingDB Entry DOI: 10.7270/Q2XK8G2K
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50243608 (CHEMBL4100882) Show SMILES Cc1c(nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OS(=O)(=O)CCC(F)(F)F)cc1)C(=O)N[C@H]1CCC[C@H](O)C1 |r| Show InChI InChI=1S/C26H26Cl2F3N3O5S/c1-15-23(25(36)32-17-3-2-4-19(35)14-17)33-24(21-10-5-16(27)13-22(21)28)34(15)18-6-8-20(9-7-18)39-40(37,38)12-11-26(29,30)31/h5-10,13,17,19,35H,2-4,11-12,14H2,1H3,(H,32,36)/t17-,19-/m0/s1	PDB NCI pathway 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
Leiden University Curated by ChEMBL					Assay Description Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in beta-galactosidase expressing CHOK1 cell membranes after 60 mins by scin...				J Med Chem 60: 9545-9564 (2017) Article DOI: 10.1021/acs.jmedchem.7b00861 BindingDB Entry DOI: 10.7270/Q2X92DQ7
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50243608 (CHEMBL4100882) Show SMILES Cc1c(nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OS(=O)(=O)CCC(F)(F)F)cc1)C(=O)N[C@H]1CCC[C@H](O)C1 |r| Show InChI InChI=1S/C26H26Cl2F3N3O5S/c1-15-23(25(36)32-17-3-2-4-19(35)14-17)33-24(21-10-5-16(27)13-22(21)28)34(15)18-6-8-20(9-7-18)39-40(37,38)12-11-26(29,30)31/h5-10,13,17,19,35H,2-4,11-12,14H2,1H3,(H,32,36)/t17-,19-/m0/s1	PDB NCI pathway 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
Leiden University Curated by ChEMBL					Assay Description Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in beta-galactosidase expressing CHOK1 cell membranes after 60 mins by scin...				J Med Chem 60: 9545-9564 (2017) Article DOI: 10.1021/acs.jmedchem.7b00861 BindingDB Entry DOI: 10.7270/Q2X92DQ7
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50243625 (CHEMBL4094098) Show SMILES Cc1c(nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OS(=O)(=O)CCC(F)(F)F)cc1)C(=O)Nc1ccc(F)nc1 Show InChI InChI=1S/C25H18Cl2F4N4O4S/c1-14-22(24(36)33-16-3-9-21(28)32-13-16)34-23(19-8-2-15(26)12-20(19)27)35(14)17-4-6-18(7-5-17)39-40(37,38)11-10-25(29,30)31/h2-9,12-13H,10-11H2,1H3,(H,33,36)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Leiden University Curated by ChEMBL					Assay Description Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in beta-galactosidase expressing CHOK1 cell membranes after 60 mins by scin...				J Med Chem 60: 9545-9564 (2017) Article DOI: 10.1021/acs.jmedchem.7b00861 BindingDB Entry DOI: 10.7270/Q2X92DQ7
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50243545 (CHEMBL4078689) Show SMILES Cc1c(nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OCCCF)cc1)C(=O)NN1CCCCC1 Show InChI InChI=1S/C25H27Cl2FN4O2/c1-17-23(25(33)30-31-13-3-2-4-14-31)29-24(21-11-6-18(26)16-22(21)27)32(17)19-7-9-20(10-8-19)34-15-5-12-28/h6-11,16H,2-5,12-15H2,1H3,(H,30,33)	PDB NCI pathway 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
Leiden University Curated by ChEMBL					Assay Description Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in beta-galactosidase expressing CHOK1 cell membranes after 60 mins by scin...				J Med Chem 60: 9545-9564 (2017) Article DOI: 10.1021/acs.jmedchem.7b00861 BindingDB Entry DOI: 10.7270/Q2X92DQ7
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50243589 (CHEMBL4095223) Show SMILES Cc1c(nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OS(=O)(=O)CCCC(F)(F)F)cc1)C(=O)NN1CCCCC1 Show InChI InChI=1S/C26H27Cl2F3N4O4S/c1-17-23(25(36)33-34-13-3-2-4-14-34)32-24(21-11-6-18(27)16-22(21)28)35(17)19-7-9-20(10-8-19)39-40(37,38)15-5-12-26(29,30)31/h6-11,16H,2-5,12-15H2,1H3,(H,33,36)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Leiden University Curated by ChEMBL					Assay Description Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in beta-galactosidase expressing CHOK1 cell membranes after 60 mins by scin...				J Med Chem 60: 9545-9564 (2017) Article DOI: 10.1021/acs.jmedchem.7b00861 BindingDB Entry DOI: 10.7270/Q2X92DQ7
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50243589 (CHEMBL4095223) Show SMILES Cc1c(nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OS(=O)(=O)CCCC(F)(F)F)cc1)C(=O)NN1CCCCC1 Show InChI InChI=1S/C26H27Cl2F3N4O4S/c1-17-23(25(36)33-34-13-3-2-4-14-34)32-24(21-11-6-18(27)16-22(21)28)35(17)19-7-9-20(10-8-19)39-40(37,38)15-5-12-26(29,30)31/h6-11,16H,2-5,12-15H2,1H3,(H,33,36)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Leiden University Curated by ChEMBL					Assay Description Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in beta-galactosidase expressing CHOK1 cell membranes after 60 mins by scin...				J Med Chem 60: 9545-9564 (2017) Article DOI: 10.1021/acs.jmedchem.7b00861 BindingDB Entry DOI: 10.7270/Q2X92DQ7
					More data for this Ligand-Target Pair
Isoform PDE10A2 of cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (PDE10A2) (Homo sapiens (Human))	BDBM194106 (US9200001, 20) Show SMILES COc1ccc(Cc2nc(C)nn2-c2cc(\C=C\c3ccc(C)cn3)nc(C)n2)cc1OC Show InChI InChI=1S/C25H26N6O2/c1-16-6-8-20(26-15-16)9-10-21-14-25(28-17(2)27-21)31-24(29-18(3)30-31)13-19-7-11-22(32-4)23(12-19)33-5/h6-12,14-15H,13H2,1-5H3/b10-9+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exp...				US Patent US9200001 (2015) BindingDB Entry DOI: 10.7270/Q2BP01M3
					More data for this Ligand-Target Pair
Isoform PDE10A2 of cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (PDE10A2) (Homo sapiens (Human))	BDBM236020 (US9365562, 58) Show SMILES Cc1nc(Cc2ccc(F)cc2)n(n1)-c1cc(nc(C)n1)N1CC(C1)c1nc2ccccc2n1C Show InChI InChI=1S/C26H25FN8/c1-16-28-23(34-14-19(15-34)26-31-21-6-4-5-7-22(21)33(26)3)13-25(29-16)35-24(30-17(2)32-35)12-18-8-10-20(27)11-9-18/h4-11,13,19H,12,14-15H2,1-3H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.120	-56.6	n/a	n/a	n/a	n/a	n/a	7.2	25
Merck Sharp & Dohme Corp. US Patent					Assay Description The fluorescence polarization assay for cyclic nucleotide phosphodiesterases was performed using an IMAP® FP kit supplied by Molecular Devices, S...				US Patent US9365562 (2016) BindingDB Entry DOI: 10.7270/Q2ST7NQZ
					More data for this Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor (Homo sapiens (Human))	BDBM50296785 ((S)-N-(2'-oxo-1,1',2',3-tetrahydrospiro[indene-2,3...) Show SMILES O=C(Cn1cc2CC(=O)Nc3cccc1c23)Nc1ccc2C[C@@]3(Cc2c1)C(=O)Nc1ncccc31 |r| Show InChI InChI=1S/C27H21N5O3/c33-22-10-17-13-32(21-5-1-4-20(30-22)24(17)21)14-23(34)29-18-7-6-15-11-27(12-16(15)9-18)19-3-2-8-28-25(19)31-26(27)35/h1-9,13H,10-12,14H2,(H,29,34)(H,30,33)(H,28,31,35)/t27-/m0/s1	PDB UniProtKB/SwissProt 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 [125I]human CGRP from human CLR expressed in HEK293 cells coexpressing human RAMP1				Bioorg Med Chem Lett 19: 4740-2 (2009) Article DOI: 10.1016/j.bmcl.2009.06.057 BindingDB Entry DOI: 10.7270/Q2QV3MJH
					More data for this Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor (Homo sapiens (Human))	BDBM50315407 (2a-methyl-1-(((R)-2'-oxo-1',2',6,8-tetrahydrospiro...) Show SMILES CC12CN(Cc3ccc4cc5C[C@]6(Cc5cc4n3)C(=O)Nc3ncccc63)c3cccc(NC(=O)C1)c23 |r| Show InChI InChI=1S/C30H25N5O2/c1-29-14-25(36)33-22-5-2-6-24(26(22)29)35(16-29)15-20-8-7-17-10-18-12-30(13-19(18)11-23(17)32-20)21-4-3-9-31-27(21)34-28(30)37/h2-11H,12-16H2,1H3,(H,33,36)(H,31,34,37)/t29?,30-/m1/s1	PDB UniProtKB/SwissProt 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& Co. Curated by ChEMBL					Assay Description Displacement of [125I]human CLR from human CGRP expressed in HEK293 cells coexpressing human RAMP1				Bioorg Med Chem Lett 20: 2572-6 (2010) Article DOI: 10.1016/j.bmcl.2010.02.086 BindingDB Entry DOI: 10.7270/Q2765FFZ
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50243645 (CHEMBL4087520) Show SMILES Cc1c(nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OS(=O)(=O)CCC(F)(F)F)cc1)C(=O)NN1CCCCC1 Show InChI InChI=1S/C25H25Cl2F3N4O4S/c1-16-22(24(35)32-33-12-3-2-4-13-33)31-23(20-10-5-17(26)15-21(20)27)34(16)18-6-8-19(9-7-18)38-39(36,37)14-11-25(28,29)30/h5-10,15H,2-4,11-14H2,1H3,(H,32,35)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.126	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Leiden University Curated by ChEMBL					Assay Description Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in beta-galactosidase expressing CHOK1 cell membranes after 60 mins by scin...				J Med Chem 60: 9545-9564 (2017) Article DOI: 10.1021/acs.jmedchem.7b00861 BindingDB Entry DOI: 10.7270/Q2X92DQ7
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50243627 (CHEMBL4068708) Show SMILES Cc1c(nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OS(=O)(=O)CCC(F)(F)F)cc1)C(=O)Nc1ccc(cn1)C(F)(F)F Show InChI InChI=1S/C26H18Cl2F6N4O4S/c1-14-22(24(39)36-21-9-2-15(13-35-21)26(32,33)34)37-23(19-8-3-16(27)12-20(19)28)38(14)17-4-6-18(7-5-17)42-43(40,41)11-10-25(29,30)31/h2-9,12-13H,10-11H2,1H3,(H,35,36,39)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.126	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Leiden University Curated by ChEMBL					Assay Description Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in beta-galactosidase expressing CHOK1 cell membranes after 60 mins by scin...				J Med Chem 60: 9545-9564 (2017) Article DOI: 10.1021/acs.jmedchem.7b00861 BindingDB Entry DOI: 10.7270/Q2X92DQ7
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50243588 (CHEMBL4067800) Show SMILES CCCCS(=O)(=O)Oc1ccc(cc1)-n1c(C)c(nc1-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1 Show InChI InChI=1S/C26H30Cl2N4O4S/c1-3-4-16-37(34,35)36-21-11-9-20(10-12-21)32-18(2)24(26(33)30-31-14-6-5-7-15-31)29-25(32)22-13-8-19(27)17-23(22)28/h8-13,17H,3-7,14-16H2,1-2H3,(H,30,33)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.126	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Leiden University Curated by ChEMBL					Assay Description Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in beta-galactosidase expressing CHOK1 cell membranes after 60 mins by scin...				J Med Chem 60: 9545-9564 (2017) Article DOI: 10.1021/acs.jmedchem.7b00861 BindingDB Entry DOI: 10.7270/Q2X92DQ7
					More data for this Ligand-Target Pair

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