Compile Data Set for Download or QSAR

Found 1197 hits with Last Name = 'watanabe' and Initial = 'n'   

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
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50095778 (4-[6-Amino-8-(3-fluoro-phenyl)-9-methyl-9H-purin-2...) Show SMILES Cn1c(nc2c(N)nc(nc12)C#CC(C)(C)O)-c1cccc(F)c1 Show InChI InChI=1S/C17H16FN5O/c1-17(2,24)8-7-12-20-14(19)13-16(21-12)23(3)15(22-13)10-5-4-6-11(18)9-10/h4-6,9,24H,1-3H3,(H2,19,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	9.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Eisai Company, Ltd. Curated by ChEMBL					Assay Description Binding Affinity towards Adenosine A2A receptor expressed in HEK-293 cells versus [3H]-CGS-21,680				J Med Chem 44: 170-9 (2001) BindingDB Entry DOI: 10.7270/Q2R49Q0X
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50095790 (1-[6-Amino-8-(3-fluoro-phenyl)-9-methyl-9H-purin-2...) Show SMILES Cn1c(nc2c(N)nc(nc12)C#CC1(O)CCCC1)-c1cccc(F)c1 Show InChI InChI=1S/C19H18FN5O/c1-25-17(12-5-4-6-13(20)11-12)24-15-16(21)22-14(23-18(15)25)7-10-19(26)8-2-3-9-19/h4-6,11,26H,2-3,8-9H2,1H3,(H2,21,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	9.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Eisai Company, Ltd. Curated by ChEMBL					Assay Description Binding Affinity towards Adenosine A2A receptor expressed in HEK-293 cells versus [3H]-CGS-21,680				J Med Chem 44: 170-9 (2001) BindingDB Entry DOI: 10.7270/Q2R49Q0X
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50095786 (1-(6-Amino-8-furan-2-yl-9-methyl-9H-purin-2-ylethy...) Show SMILES Cn1c(nc2c(N)nc(nc12)C#CC1(O)CCCCC1)-c1ccco1 Show InChI InChI=1S/C18H19N5O2/c1-23-16(12-6-5-11-25-12)22-14-15(19)20-13(21-17(14)23)7-10-18(24)8-3-2-4-9-18/h5-6,11,24H,2-4,8-9H2,1H3,(H2,19,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	11	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Eisai Company, Ltd. Curated by ChEMBL					Assay Description Binding Affinity towards Adenosine A2A receptor expressed in HEK-293 cells versus [3H]-CGS-21,680				J Med Chem 44: 170-9 (2001) BindingDB Entry DOI: 10.7270/Q2R49Q0X
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50095787 (3-[6-Amino-2-(1-hydroxy-cyclohexylethynyl)-9-methy...) Show SMILES Cn1c(nc2c(N)nc(nc12)C#CC1(O)CCCCC1)-c1cccc(c1)C#N Show InChI InChI=1S/C21H20N6O/c1-27-19(15-7-5-6-14(12-15)13-22)26-17-18(23)24-16(25-20(17)27)8-11-21(28)9-3-2-4-10-21/h5-7,12,28H,2-4,9-10H2,1H3,(H2,23,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Eisai Company, Ltd. Curated by ChEMBL					Assay Description Binding Affinity towards Adenosine A2A receptor expressed in HEK-293 cells versus [3H]-CGS-21,680				J Med Chem 44: 170-9 (2001) BindingDB Entry DOI: 10.7270/Q2R49Q0X
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50059376 (9-Methyl-2-phenyl-5,9-dihydro-[1,2,4]triazolo[5,1-...) Show SMILES COC(=O)C1=C2C=CN(C)C=C2c2nc(nn2C1)-c1ccccc1 |c:4,6,10| Show InChI InChI=1S/C18H16N4O2/c1-21-9-8-13-14(10-21)17-19-16(12-6-4-3-5-7-12)20-22(17)11-15(13)18(23)24-2/h3-10H,11H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Eisai Company, Ltd. Curated by ChEMBL					Assay Description Binding affinity towards adenosine A3 receptor expressed in HEK-293 cells versus [125I]-AB-MECA				J Med Chem 44: 170-9 (2001) BindingDB Entry DOI: 10.7270/Q2R49Q0X
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50095784 (1-[6-Amino-8-(3-fluoro-phenyl)-9-methyl-9H-purin-2...) Show SMILES CCC(O)(CC)C#Cc1nc(N)c2nc(-c3cccc(F)c3)n(C)c2n1 Show InChI InChI=1S/C19H20FN5O/c1-4-19(26,5-2)10-9-14-22-16(21)15-18(23-14)25(3)17(24-15)12-7-6-8-13(20)11-12/h6-8,11,26H,4-5H2,1-3H3,(H2,21,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Eisai Company, Ltd. Curated by ChEMBL					Assay Description Binding Affinity towards Adenosine A2A receptor expressed in HEK-293 cells versus [3H]-CGS-21,680				J Med Chem 44: 170-9 (2001) BindingDB Entry DOI: 10.7270/Q2R49Q0X
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50095793 (1-[6-Amino-8-(3-fluoro-phenyl)-9-methyl-9H-purin-2...) Show SMILES Cn1c(nc2c(N)nc(nc12)C#CC1(O)CCCCC1)-c1cccc(F)c1 Show InChI InChI=1S/C20H20FN5O/c1-26-18(13-6-5-7-14(21)12-13)25-16-17(22)23-15(24-19(16)26)8-11-20(27)9-3-2-4-10-20/h5-7,12,27H,2-4,9-10H2,1H3,(H2,22,23,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	14	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Eisai Company, Ltd. Curated by ChEMBL					Assay Description Binding Affinity towards Adenosine A1 receptor expressed in CHO-K1 cells versus [3H]-CCPA				J Med Chem 44: 170-9 (2001) BindingDB Entry DOI: 10.7270/Q2R49Q0X
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50095788 (1-[6-Amino-8-(2-fluoro-phenyl)-9-methyl-9H-purin-2...) Show SMILES Cn1c(nc2c(N)nc(nc12)C#CC1(O)CCCCC1)-c1ccccc1F Show InChI InChI=1S/C20H20FN5O/c1-26-18(13-7-3-4-8-14(13)21)25-16-17(22)23-15(24-19(16)26)9-12-20(27)10-5-2-6-11-20/h3-4,7-8,27H,2,5-6,10-11H2,1H3,(H2,22,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	15	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Eisai Company, Ltd. Curated by ChEMBL					Assay Description Binding Affinity towards Adenosine A2A receptor expressed in HEK-293 cells versus [3H]-CGS-21,680				J Med Chem 44: 170-9 (2001) BindingDB Entry DOI: 10.7270/Q2R49Q0X
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50095793 (1-[6-Amino-8-(3-fluoro-phenyl)-9-methyl-9H-purin-2...) Show SMILES Cn1c(nc2c(N)nc(nc12)C#CC1(O)CCCCC1)-c1cccc(F)c1 Show InChI InChI=1S/C20H20FN5O/c1-26-18(13-6-5-7-14(21)12-13)25-16-17(22)23-15(24-19(16)26)8-11-20(27)9-3-2-4-10-20/h5-7,12,27H,2-4,9-10H2,1H3,(H2,22,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	16	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Eisai Company, Ltd. Curated by ChEMBL					Assay Description Binding Affinity towards Adenosine A2A receptor expressed in HEK-293 cells versus [3H]-CGS-21,680				J Med Chem 44: 170-9 (2001) BindingDB Entry DOI: 10.7270/Q2R49Q0X
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50079652 ((E)-1-[(R)-2-(2-Hydroxy-ethyl)-piperidin-1-yl]-3-(...) Show SMILES OCC[C@H]1CCCCN1C(=O)\C=C\c1c(nn2ccccc12)-c1ccccc1 Show InChI InChI=1S/C23H25N3O2/c27-17-14-19-10-4-6-15-25(19)22(28)13-12-20-21-11-5-7-16-26(21)24-23(20)18-8-2-1-3-9-18/h1-3,5,7-9,11-13,16,19,27H,4,6,10,14-15,17H2/b13-12+/t19-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	18	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Eisai Company, Ltd. Curated by ChEMBL					Assay Description Binding Affinity towards Adenosine A1 receptor expressed in CHO-K1 cells versus [3H]-CCPA				J Med Chem 44: 170-9 (2001) BindingDB Entry DOI: 10.7270/Q2R49Q0X
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50095781 (1-[6-Amino-8-(3-fluoro-phenyl)-9-methyl-9H-purin-2...) Show SMILES Cn1c(nc2c(N)nc(nc12)C#CC1(O)CCCCCC1)-c1cccc(F)c1 Show InChI InChI=1S/C21H22FN5O/c1-27-19(14-7-6-8-15(22)13-14)26-17-18(23)24-16(25-20(17)27)9-12-21(28)10-4-2-3-5-11-21/h6-8,13,28H,2-5,10-11H2,1H3,(H2,23,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	19	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Eisai Company, Ltd. Curated by ChEMBL					Assay Description Binding Affinity towards Adenosine A2A receptor expressed in HEK-293 cells versus [3H]-CGS-21,680				J Med Chem 44: 170-9 (2001) BindingDB Entry DOI: 10.7270/Q2R49Q0X
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50095788 (1-[6-Amino-8-(2-fluoro-phenyl)-9-methyl-9H-purin-2...) Show SMILES Cn1c(nc2c(N)nc(nc12)C#CC1(O)CCCCC1)-c1ccccc1F Show InChI InChI=1S/C20H20FN5O/c1-26-18(13-7-3-4-8-14(13)21)25-16-17(22)23-15(24-19(16)26)9-12-20(27)10-5-2-6-11-20/h3-4,7-8,27H,2,5-6,10-11H2,1H3,(H2,22,23,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	19	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Eisai Company, Ltd. Curated by ChEMBL					Assay Description Binding Affinity towards Adenosine A1 receptor expressed in CHO-K1 cells versus [3H]-CCPA				J Med Chem 44: 170-9 (2001) BindingDB Entry DOI: 10.7270/Q2R49Q0X
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50095790 (1-[6-Amino-8-(3-fluoro-phenyl)-9-methyl-9H-purin-2...) Show SMILES Cn1c(nc2c(N)nc(nc12)C#CC1(O)CCCC1)-c1cccc(F)c1 Show InChI InChI=1S/C19H18FN5O/c1-25-17(12-5-4-6-13(20)11-12)24-15-16(21)22-14(23-18(15)25)7-10-19(26)8-2-3-9-19/h4-6,11,26H,2-3,8-9H2,1H3,(H2,21,22,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Eisai Company, Ltd. Curated by ChEMBL					Assay Description Binding Affinity towards Adenosine A1 receptor expressed in CHO-K1 cells versus [3H]-CCPA				J Med Chem 44: 170-9 (2001) BindingDB Entry DOI: 10.7270/Q2R49Q0X
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50095786 (1-(6-Amino-8-furan-2-yl-9-methyl-9H-purin-2-ylethy...) Show SMILES Cn1c(nc2c(N)nc(nc12)C#CC1(O)CCCCC1)-c1ccco1 Show InChI InChI=1S/C18H19N5O2/c1-23-16(12-6-5-11-25-12)22-14-15(19)20-13(21-17(14)23)7-10-18(24)8-3-2-4-9-18/h5-6,11,24H,2-4,8-9H2,1H3,(H2,19,20,21)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Eisai Company, Ltd. Curated by ChEMBL					Assay Description Binding Affinity towards Adenosine A1 receptor expressed in CHO-K1 cells versus [3H]-CCPA				J Med Chem 44: 170-9 (2001) BindingDB Entry DOI: 10.7270/Q2R49Q0X
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50095781 (1-[6-Amino-8-(3-fluoro-phenyl)-9-methyl-9H-purin-2...) Show SMILES Cn1c(nc2c(N)nc(nc12)C#CC1(O)CCCCCC1)-c1cccc(F)c1 Show InChI InChI=1S/C21H22FN5O/c1-27-19(14-7-6-8-15(22)13-14)26-17-18(23)24-16(25-20(17)27)9-12-21(28)10-4-2-3-5-11-21/h6-8,13,28H,2-5,10-11H2,1H3,(H2,23,24,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	27	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Eisai Company, Ltd. Curated by ChEMBL					Assay Description Binding Affinity towards Adenosine A1 receptor expressed in CHO-K1 cells versus [3H]-CCPA				J Med Chem 44: 170-9 (2001) BindingDB Entry DOI: 10.7270/Q2R49Q0X
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50095784 (1-[6-Amino-8-(3-fluoro-phenyl)-9-methyl-9H-purin-2...) Show SMILES CCC(O)(CC)C#Cc1nc(N)c2nc(-c3cccc(F)c3)n(C)c2n1 Show InChI InChI=1S/C19H20FN5O/c1-4-19(26,5-2)10-9-14-22-16(21)15-18(23-14)25(3)17(24-15)12-7-6-8-13(20)11-12/h6-8,11,26H,4-5H2,1-3H3,(H2,21,22,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	29	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Eisai Company, Ltd. Curated by ChEMBL					Assay Description Binding Affinity towards Adenosine A1 receptor expressed in CHO-K1 cells versus [3H]-CCPA				J Med Chem 44: 170-9 (2001) BindingDB Entry DOI: 10.7270/Q2R49Q0X
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50095778 (4-[6-Amino-8-(3-fluoro-phenyl)-9-methyl-9H-purin-2...) Show SMILES Cn1c(nc2c(N)nc(nc12)C#CC(C)(C)O)-c1cccc(F)c1 Show InChI InChI=1S/C17H16FN5O/c1-17(2,24)8-7-12-20-14(19)13-16(21-12)23(3)15(22-13)10-5-4-6-11(18)9-10/h4-6,9,24H,1-3H3,(H2,19,20,21)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Eisai Company, Ltd. Curated by ChEMBL					Assay Description Binding Affinity towards Adenosine A1 receptor expressed in CHO-K1 cells versus [3H]-CCPA				J Med Chem 44: 170-9 (2001) BindingDB Entry DOI: 10.7270/Q2R49Q0X
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50006710 (8-[(E)-2-(3,4-Dimethoxy-phenyl)-vinyl]-7-methyl-1,...) Show SMILES CCCn1c2nc(\C=C\c3ccc(OC)c(OC)c3)n(C)c2c(=O)n(CCC)c1=O Show InChI InChI=1S/C22H28N4O4/c1-6-12-25-20-19(21(27)26(13-7-2)22(25)28)24(3)18(23-20)11-9-15-8-10-16(29-4)17(14-15)30-5/h8-11,14H,6-7,12-13H2,1-5H3/b11-9+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	71	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Eisai Company, Ltd. Curated by ChEMBL					Assay Description Binding Affinity for adenosine A2A receptor expressed in HEK-293 cells compared to [3H]-CGS-21,680				J Med Chem 44: 170-9 (2001) BindingDB Entry DOI: 10.7270/Q2R49Q0X
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50474320 (CHEMBL540584) Show SMILES Cl.Oc1ccc2c(CCC22C=C(c3cc(O)ccc23)c2ccc(OCCN3CCCCC3)cc2)c1 |c:10| Show InChI InChI=1S/C30H31NO3.ClH/c32-23-6-10-28-22(18-23)12-13-30(28)20-27(26-19-24(33)7-11-29(26)30)21-4-8-25(9-5-21)34-17-16-31-14-2-1-3-15-31;/h4-11,18-20,32-33H,1-3,12-17H2;1H	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	78	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dainippon Pharmaceutical Co., Ltd. Curated by ChEMBL					Assay Description Binding affinity for Estrogen receptor alpha of human breast cancer cells (MCF-7) by displacement of [3H]17-alpha-estradiol				J Med Chem 46: 3961-4 (2003) Article DOI: 10.1021/jm034134+ BindingDB Entry DOI: 10.7270/Q2M90CD7
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50474320 (CHEMBL540584) Show SMILES Cl.Oc1ccc2c(CCC22C=C(c3cc(O)ccc23)c2ccc(OCCN3CCCCC3)cc2)c1 |c:10| Show InChI InChI=1S/C30H31NO3.ClH/c32-23-6-10-28-22(18-23)12-13-30(28)20-27(26-19-24(33)7-11-29(26)30)21-4-8-25(9-5-21)34-17-16-31-14-2-1-3-15-31;/h4-11,18-20,32-33H,1-3,12-17H2;1H	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	78.3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dainippon Pharmaceutical Co., Ltd. Curated by ChEMBL					Assay Description Binding affinity for Estrogen receptor alpha of human breast cancer cells (MCF-7) by displacement of [3H]17-alpha-estradiol				J Med Chem 46: 3961-4 (2003) Article DOI: 10.1021/jm034134+ BindingDB Entry DOI: 10.7270/Q2M90CD7
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50095787 (3-[6-Amino-2-(1-hydroxy-cyclohexylethynyl)-9-methy...) Show SMILES Cn1c(nc2c(N)nc(nc12)C#CC1(O)CCCCC1)-c1cccc(c1)C#N Show InChI InChI=1S/C21H20N6O/c1-27-19(15-7-5-6-14(12-15)13-22)26-17-18(23)24-16(25-20(17)27)8-11-21(28)9-3-2-4-10-21/h5-7,12,28H,2-4,9-10H2,1H3,(H2,23,24,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	130	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Eisai Company, Ltd. Curated by ChEMBL					Assay Description Binding Affinity towards Adenosine A1 receptor expressed in CHO-K1 cells versus [3H]-CCPA				J Med Chem 44: 170-9 (2001) BindingDB Entry DOI: 10.7270/Q2R49Q0X
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50095784 (1-[6-Amino-8-(3-fluoro-phenyl)-9-methyl-9H-purin-2...) Show SMILES CCC(O)(CC)C#Cc1nc(N)c2nc(-c3cccc(F)c3)n(C)c2n1 Show InChI InChI=1S/C19H20FN5O/c1-4-19(26,5-2)10-9-14-22-16(21)15-18(23-14)25(3)17(24-15)12-7-6-8-13(20)11-12/h6-8,11,26H,4-5H2,1-3H3,(H2,21,22,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	330	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Eisai Company, Ltd. Curated by ChEMBL					Assay Description Binding affinity towards adenosine A3 receptor expressed in HEK-293 cells versus [125I]-AB-MECA				J Med Chem 44: 170-9 (2001) BindingDB Entry DOI: 10.7270/Q2R49Q0X
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50095793 (1-[6-Amino-8-(3-fluoro-phenyl)-9-methyl-9H-purin-2...) Show SMILES Cn1c(nc2c(N)nc(nc12)C#CC1(O)CCCCC1)-c1cccc(F)c1 Show InChI InChI=1S/C20H20FN5O/c1-26-18(13-6-5-7-14(21)12-13)25-16-17(22)23-15(24-19(16)26)8-11-20(27)9-3-2-4-10-20/h5-7,12,27H,2-4,9-10H2,1H3,(H2,22,23,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	540	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Eisai Company, Ltd. Curated by ChEMBL					Assay Description Binding affinity towards adenosine A3 receptor expressed in HEK-293 cells versus [125I]-AB-MECA				J Med Chem 44: 170-9 (2001) BindingDB Entry DOI: 10.7270/Q2R49Q0X
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50095790 (1-[6-Amino-8-(3-fluoro-phenyl)-9-methyl-9H-purin-2...) Show SMILES Cn1c(nc2c(N)nc(nc12)C#CC1(O)CCCC1)-c1cccc(F)c1 Show InChI InChI=1S/C19H18FN5O/c1-25-17(12-5-4-6-13(20)11-12)24-15-16(21)22-14(23-18(15)25)7-10-19(26)8-2-3-9-19/h4-6,11,26H,2-3,8-9H2,1H3,(H2,21,22,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Eisai Company, Ltd. Curated by ChEMBL					Assay Description Binding affinity towards adenosine A3 receptor expressed in HEK-293 cells versus [125I]-AB-MECA				J Med Chem 44: 170-9 (2001) BindingDB Entry DOI: 10.7270/Q2R49Q0X
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50079652 ((E)-1-[(R)-2-(2-Hydroxy-ethyl)-piperidin-1-yl]-3-(...) Show SMILES OCC[C@H]1CCCCN1C(=O)\C=C\c1c(nn2ccccc12)-c1ccccc1 Show InChI InChI=1S/C23H25N3O2/c27-17-14-19-10-4-6-15-25(19)22(28)13-12-20-21-11-5-7-16-26(21)24-23(20)18-8-2-1-3-9-18/h1-3,5,7-9,11-13,16,19,27H,4,6,10,14-15,17H2/b13-12+/t19-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Eisai Company, Ltd. Curated by ChEMBL					Assay Description Binding Affinity for adenosine A2A receptor expressed in HEK-293 cells compared to [3H]-CGS-21,680				J Med Chem 44: 170-9 (2001) BindingDB Entry DOI: 10.7270/Q2R49Q0X
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50095778 (4-[6-Amino-8-(3-fluoro-phenyl)-9-methyl-9H-purin-2...) Show SMILES Cn1c(nc2c(N)nc(nc12)C#CC(C)(C)O)-c1cccc(F)c1 Show InChI InChI=1S/C17H16FN5O/c1-17(2,24)8-7-12-20-14(19)13-16(21-12)23(3)15(22-13)10-5-4-6-11(18)9-10/h4-6,9,24H,1-3H3,(H2,19,20,21)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	2.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Eisai Company, Ltd. Curated by ChEMBL					Assay Description Binding affinity towards adenosine A3 receptor expressed in HEK-293 cells versus [125I]-AB-MECA				J Med Chem 44: 170-9 (2001) BindingDB Entry DOI: 10.7270/Q2R49Q0X
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50006710 (8-[(E)-2-(3,4-Dimethoxy-phenyl)-vinyl]-7-methyl-1,...) Show SMILES CCCn1c2nc(\C=C\c3ccc(OC)c(OC)c3)n(C)c2c(=O)n(CCC)c1=O Show InChI InChI=1S/C22H28N4O4/c1-6-12-25-20-19(21(27)26(13-7-2)22(25)28)24(3)18(23-20)11-9-15-8-10-16(29-4)17(14-15)30-5/h8-11,14H,6-7,12-13H2,1-5H3/b11-9+	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Eisai Company, Ltd. Curated by ChEMBL					Assay Description Binding affinity towards adenosine A3 receptor expressed in HEK-293 cells versus [125I]-AB-MECA				J Med Chem 44: 170-9 (2001) BindingDB Entry DOI: 10.7270/Q2R49Q0X
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50079652 ((E)-1-[(R)-2-(2-Hydroxy-ethyl)-piperidin-1-yl]-3-(...) Show SMILES OCC[C@H]1CCCCN1C(=O)\C=C\c1c(nn2ccccc12)-c1ccccc1 Show InChI InChI=1S/C23H25N3O2/c27-17-14-19-10-4-6-15-25(19)22(28)13-12-20-21-11-5-7-16-26(21)24-23(20)18-8-2-1-3-9-18/h1-3,5,7-9,11-13,16,19,27H,4,6,10,14-15,17H2/b13-12+/t19-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	2.80E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Eisai Company, Ltd. Curated by ChEMBL					Assay Description Binding affinity towards adenosine A3 receptor expressed in HEK-293 cells versus [125I]-AB-MECA				J Med Chem 44: 170-9 (2001) BindingDB Entry DOI: 10.7270/Q2R49Q0X
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50059376 (9-Methyl-2-phenyl-5,9-dihydro-[1,2,4]triazolo[5,1-...) Show SMILES COC(=O)C1=C2C=CN(C)C=C2c2nc(nn2C1)-c1ccccc1 |c:4,6,10| Show InChI InChI=1S/C18H16N4O2/c1-21-9-8-13-14(10-21)17-19-16(12-6-4-3-5-7-12)20-22(17)11-15(13)18(23)24-2/h3-10H,11H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Eisai Company, Ltd. Curated by ChEMBL					Assay Description Binding Affinity towards Adenosine A1 receptor expressed in CHO-K1 cells versus [3H]-CCPA				J Med Chem 44: 170-9 (2001) BindingDB Entry DOI: 10.7270/Q2R49Q0X
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50006710 (8-[(E)-2-(3,4-Dimethoxy-phenyl)-vinyl]-7-methyl-1,...) Show SMILES CCCn1c2nc(\C=C\c3ccc(OC)c(OC)c3)n(C)c2c(=O)n(CCC)c1=O Show InChI InChI=1S/C22H28N4O4/c1-6-12-25-20-19(21(27)26(13-7-2)22(25)28)24(3)18(23-20)11-9-15-8-10-16(29-4)17(14-15)30-5/h8-11,14H,6-7,12-13H2,1-5H3/b11-9+	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Eisai Company, Ltd. Curated by ChEMBL					Assay Description Binding Affinity towards Adenosine A1 receptor expressed in CHO-K1 cells versus [3H]-CCPA				J Med Chem 44: 170-9 (2001) BindingDB Entry DOI: 10.7270/Q2R49Q0X
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50059376 (9-Methyl-2-phenyl-5,9-dihydro-[1,2,4]triazolo[5,1-...) Show SMILES COC(=O)C1=C2C=CN(C)C=C2c2nc(nn2C1)-c1ccccc1 |c:4,6,10| Show InChI InChI=1S/C18H16N4O2/c1-21-9-8-13-14(10-21)17-19-16(12-6-4-3-5-7-12)20-22(17)11-15(13)18(23)24-2/h3-10H,11H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Eisai Company, Ltd. Curated by ChEMBL					Assay Description Binding Affinity for adenosine A2A receptor expressed in HEK-293 cells compared to [3H]-CGS-21,680				J Med Chem 44: 170-9 (2001) BindingDB Entry DOI: 10.7270/Q2R49Q0X
					More data for this Ligand-Target Pair
Acyl-CoA desaturase 1 (Mus musculus)	BDBM50306131 (1'-(6-(5-(pyridin-3-ylmethyl)-1,3,4-oxadiazol-2-yl...) Show SMILES FC(F)(F)c1cccc2OC3(CCN(CC3)c3ccc(nn3)-c3nnc(Cc4cccnc4)o3)CCc12 Show InChI InChI=1S/C26H23F3N6O2/c27-26(28,29)19-4-1-5-21-18(19)8-9-25(37-21)10-13-35(14-11-25)22-7-6-20(31-32-22)24-34-33-23(36-24)15-17-3-2-12-30-16-17/h1-7,12,16H,8-11,13-15H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.0300	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co. Ltd Curated by ChEMBL					Assay Description Inhibition of SCD1 in mouse microsomal liver S9 microsomal fraction assessed as conversion of [14C]stearate to [14C]oleate after 60 mins				Bioorg Med Chem Lett 20: 746-54 (2010) Article DOI: 10.1016/j.bmcl.2009.11.043 BindingDB Entry DOI: 10.7270/Q28C9WBJ
					More data for this Ligand-Target Pair
Stearoyl-CoA desaturase (Homo sapiens (Human))	BDBM50296309 (4-(ethylamino)-3-(2-hydroxyethoxy)-N-(5-(3-(triflu...) Show SMILES CCNc1ccc(cc1OCCO)C(=O)Nc1ncc(Cc2cccc(c2)C(F)(F)F)s1 Show InChI InChI=1S/C22H22F3N3O3S/c1-2-26-18-7-6-15(12-19(18)31-9-8-29)20(30)28-21-27-13-17(32-21)11-14-4-3-5-16(10-14)22(23,24)25/h3-7,10,12-13,26,29H,2,8-9,11H2,1H3,(H,27,28,30)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.0400	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd Curated by ChEMBL					Assay Description Inhibition of stearoyl-CoA desaturase 1 in human microsome assessed as conversion of [14C]stearate to [14C]oleate				Bioorg Med Chem Lett 19: 4159-66 (2009) Article DOI: 10.1016/j.bmcl.2009.05.123 BindingDB Entry DOI: 10.7270/Q2PZ58VW
					More data for this Ligand-Target Pair
Stearoyl-CoA desaturase (Homo sapiens (Human))	BDBM50306131 (1'-(6-(5-(pyridin-3-ylmethyl)-1,3,4-oxadiazol-2-yl...) Show SMILES FC(F)(F)c1cccc2OC3(CCN(CC3)c3ccc(nn3)-c3nnc(Cc4cccnc4)o3)CCc12 Show InChI InChI=1S/C26H23F3N6O2/c27-26(28,29)19-4-1-5-21-18(19)8-9-25(37-21)10-13-35(14-11-25)22-7-6-20(31-32-22)24-34-33-23(36-24)15-17-3-2-12-30-16-17/h1-7,12,16H,8-11,13-15H2	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.0600	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co. Ltd Curated by ChEMBL					Assay Description Inhibition of SCD1 in human 293A cells assessed as conversion of [14C]stearate to [14C]oleate after 60 mins in presence of S9 microsomal fraction				Bioorg Med Chem Lett 20: 746-54 (2010) Article DOI: 10.1016/j.bmcl.2009.11.043 BindingDB Entry DOI: 10.7270/Q28C9WBJ
					More data for this Ligand-Target Pair
Stearoyl-CoA desaturase (Homo sapiens (Human))	BDBM50306116 (CHEMBL594289 | N-(2-hydroxy-2-phenylethyl)-6-(spir...) Show SMILES OC(CNC(=O)c1ccc(nn1)N1CCC2(CC1)CCc1ccccc1O2)c1ccccc1 Show InChI InChI=1S/C26H28N4O3/c31-22(19-6-2-1-3-7-19)18-27-25(32)21-10-11-24(29-28-21)30-16-14-26(15-17-30)13-12-20-8-4-5-9-23(20)33-26/h1-11,22,31H,12-18H2,(H,27,32)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.0680	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co. Ltd Curated by ChEMBL					Assay Description Inhibition of human SCD1 expressed in human 293A cells assessed as conversion of [14C]stearate to [14C]oleate				Bioorg Med Chem Lett 20: 746-54 (2010) Article DOI: 10.1016/j.bmcl.2009.11.043 BindingDB Entry DOI: 10.7270/Q28C9WBJ
					More data for this Ligand-Target Pair
Acyl-CoA desaturase 1 (Mus musculus)	BDBM50296527 (CHEMBL552269 | N-(5-(3,5-difluorobenzyl)thiazol-2-...) Show SMILES COc1ccc(cc1OCCO)C(=O)Nc1ncc(Cc2cc(F)cc(F)c2)s1 Show InChI InChI=1S/C20H18F2N2O4S/c1-27-17-3-2-13(9-18(17)28-5-4-25)19(26)24-20-23-11-16(29-20)8-12-6-14(21)10-15(22)7-12/h2-3,6-7,9-11,25H,4-5,8H2,1H3,(H,23,24,26)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.100	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd Curated by ChEMBL					Assay Description Inhibition of SCD1 in mouse microsomes assessed as conversion of [14C]stearate to [14C]oleate after 60 mins				Bioorg Med Chem Lett 19: 4151-8 (2009) Article DOI: 10.1016/j.bmcl.2009.05.119 BindingDB Entry DOI: 10.7270/Q21836H1
					More data for this Ligand-Target Pair
Acyl-CoA desaturase 1 (Mus musculus)	BDBM50306129 (1'-(6-(3-(pyridin-3-ylmethyl)-1H-1,2,4-triazol-5-y...) Show SMILES FC(F)(F)c1cccc2OC3(CCN(CC3)c3ccc(nn3)-c3nnc(Cc4cccnc4)[nH]3)CCc12 Show InChI InChI=1S/C26H24F3N7O/c27-26(28,29)19-4-1-5-21-18(19)8-9-25(37-21)10-13-36(14-11-25)23-7-6-20(32-34-23)24-31-22(33-35-24)15-17-3-2-12-30-16-17/h1-7,12,16H,8-11,13-15H2,(H,31,33,35)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.130	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co. Ltd Curated by ChEMBL					Assay Description Inhibition of SCD1 in mouse microsomal liver S9 microsomal fraction assessed as conversion of [14C]stearate to [14C]oleate after 60 mins				Bioorg Med Chem Lett 20: 746-54 (2010) Article DOI: 10.1016/j.bmcl.2009.11.043 BindingDB Entry DOI: 10.7270/Q28C9WBJ
					More data for this Ligand-Target Pair
Acyl-CoA desaturase 1 (Mus musculus)	BDBM50296528 (CHEMBL557445 | N-(5-(4-fluoro-3-(trifluoromethyl)b...) Show SMILES COc1ccc(cc1OCCO)C(=O)Nc1ncc(Cc2ccc(F)c(c2)C(F)(F)F)s1 Show InChI InChI=1S/C21H18F4N2O4S/c1-30-17-5-3-13(10-18(17)31-7-6-28)19(29)27-20-26-11-14(32-20)8-12-2-4-16(22)15(9-12)21(23,24)25/h2-5,9-11,28H,6-8H2,1H3,(H,26,27,29)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd Curated by ChEMBL					Assay Description Inhibition of SCD1 in mouse microsomes assessed as conversion of [14C]stearate to [14C]oleate after 60 mins				Bioorg Med Chem Lett 19: 4151-8 (2009) Article DOI: 10.1016/j.bmcl.2009.05.119 BindingDB Entry DOI: 10.7270/Q21836H1
					More data for this Ligand-Target Pair
Stearoyl-CoA desaturase (Homo sapiens (Human))	BDBM50296295 (CHEMBL552173 | N-(5-(3,5-bis(trifluoromethyl)benzy...) Show SMILES COc1ccc(cc1OCCO)C(=O)Nc1ncc(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)s1 Show InChI InChI=1S/C22H18F6N2O4S/c1-33-17-3-2-13(9-18(17)34-5-4-31)19(32)30-20-29-11-16(35-20)8-12-6-14(21(23,24)25)10-15(7-12)22(26,27)28/h2-3,6-7,9-11,31H,4-5,8H2,1H3,(H,29,30,32)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd Curated by ChEMBL					Assay Description Inhibition of SCD1 in human microsomes assessed as conversion of [14C]stearate to [14C]oleate after 60 mins				Bioorg Med Chem Lett 19: 4151-8 (2009) Article DOI: 10.1016/j.bmcl.2009.05.119 BindingDB Entry DOI: 10.7270/Q21836H1
					More data for this Ligand-Target Pair
Acyl-CoA desaturase 1 (Mus musculus)	BDBM50306126 (CHEMBL605412 | N-(2-hydroxy-2-(pyridin-3-yl)ethyl)...) Show SMILES OC(CNC(=O)c1ccc(nn1)N1CCC2(CC1)CCc1c(O2)cccc1C(F)(F)F)c1cccnc1 Show InChI InChI=1S/C26H26F3N5O3/c27-26(28,29)19-4-1-5-22-18(19)8-9-25(37-22)10-13-34(14-11-25)23-7-6-20(32-33-23)24(36)31-16-21(35)17-3-2-12-30-15-17/h1-7,12,15,21,35H,8-11,13-14,16H2,(H,31,36)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.280	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co. Ltd Curated by ChEMBL					Assay Description Inhibition of SCD1 in mouse microsomal liver S9 microsomal fraction assessed as conversion of [14C]stearate to [14C]oleate after 60 mins				Bioorg Med Chem Lett 20: 746-54 (2010) Article DOI: 10.1016/j.bmcl.2009.11.043 BindingDB Entry DOI: 10.7270/Q28C9WBJ
					More data for this Ligand-Target Pair
Stearoyl-CoA desaturase (Homo sapiens (Human))	BDBM50296295 (CHEMBL552173 | N-(5-(3,5-bis(trifluoromethyl)benzy...) Show SMILES COc1ccc(cc1OCCO)C(=O)Nc1ncc(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)s1 Show InChI InChI=1S/C22H18F6N2O4S/c1-33-17-3-2-13(9-18(17)34-5-4-31)19(32)30-20-29-11-16(35-20)8-12-6-14(21(23,24)25)10-15(7-12)22(26,27)28/h2-3,6-7,9-11,31H,4-5,8H2,1H3,(H,29,30,32)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd Curated by ChEMBL					Assay Description Inhibition of stearoyl-CoA desaturase 1 in human microsome assessed as conversion of [14C]stearate to [14C]oleate				Bioorg Med Chem Lett 19: 4159-66 (2009) Article DOI: 10.1016/j.bmcl.2009.05.123 BindingDB Entry DOI: 10.7270/Q2PZ58VW
					More data for this Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase (Homo sapiens (Human))	BDBM50089825 (1-[4-(3-Chloro-4-methoxy-benzylamino)-6-nitro-phth...) Show SMILES COc1ccc(CNc2nnc(N3CCC(O)CC3)c3ccc(cc23)[N+]([O-])=O)cc1Cl Show InChI InChI=1S/C21H22ClN5O4/c1-31-19-5-2-13(10-18(19)22)12-23-20-17-11-14(27(29)30)3-4-16(17)21(25-24-20)26-8-6-15(28)7-9-26/h2-5,10-11,15,28H,6-9,12H2,1H3,(H,23,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
Eisai Company, Ltd. Curated by ChEMBL					Assay Description 50% inhibitory concentration against phosphodiesterase 5 (PDE5) from porcine platelets				J Med Chem 43: 2523-9 (2000) BindingDB Entry DOI: 10.7270/Q2T72J4N
					More data for this Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase (Homo sapiens (Human))	BDBM50089837 (4-(3-Chloro-4-methoxy-benzylamino)-1-thiomorpholin...) Show SMILES COc1ccc(CNc2nnc(N3CCSCC3)c3ccc(cc23)C#N)cc1Cl Show InChI InChI=1S/C21H20ClN5OS/c1-28-19-5-3-15(11-18(19)22)13-24-20-17-10-14(12-23)2-4-16(17)21(26-25-20)27-6-8-29-9-7-27/h2-5,10-11H,6-9,13H2,1H3,(H,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.320	n/a	n/a	n/a	n/a	n/a	n/a
Eisai Company, Ltd. Curated by ChEMBL					Assay Description 50% inhibitory concentration against phosphodiesterase 5 (PDE5) from porcine platelets				J Med Chem 43: 2523-9 (2000) BindingDB Entry DOI: 10.7270/Q2T72J4N
					More data for this Ligand-Target Pair
Acyl-CoA desaturase 1 (Mus musculus)	BDBM50296309 (4-(ethylamino)-3-(2-hydroxyethoxy)-N-(5-(3-(triflu...) Show SMILES CCNc1ccc(cc1OCCO)C(=O)Nc1ncc(Cc2cccc(c2)C(F)(F)F)s1 Show InChI InChI=1S/C22H22F3N3O3S/c1-2-26-18-7-6-15(12-19(18)31-9-8-29)20(30)28-21-27-13-17(32-21)11-14-4-3-5-16(10-14)22(23,24)25/h3-7,10,12-13,26,29H,2,8-9,11H2,1H3,(H,27,28,30)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd Curated by ChEMBL					Assay Description Inhibition of stearoyl-CoA desaturase 1 in mouse microsome assessed as conversion of [14C]stearate to [14C]oleate				Bioorg Med Chem Lett 19: 4159-66 (2009) Article DOI: 10.1016/j.bmcl.2009.05.123 BindingDB Entry DOI: 10.7270/Q2PZ58VW
					More data for this Ligand-Target Pair
Stearoyl-CoA desaturase (Homo sapiens (Human))	BDBM50306126 (CHEMBL605412 | N-(2-hydroxy-2-(pyridin-3-yl)ethyl)...) Show SMILES OC(CNC(=O)c1ccc(nn1)N1CCC2(CC1)CCc1c(O2)cccc1C(F)(F)F)c1cccnc1 Show InChI InChI=1S/C26H26F3N5O3/c27-26(28,29)19-4-1-5-22-18(19)8-9-25(37-22)10-13-34(14-11-25)23-7-6-20(32-33-23)24(36)31-16-21(35)17-3-2-12-30-15-17/h1-7,12,15,21,35H,8-11,13-14,16H2,(H,31,36)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.450	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co. Ltd Curated by ChEMBL					Assay Description Inhibition of SCD1 in human 293A cells assessed as conversion of [14C]stearate to [14C]oleate after 60 mins in presence of S9 microsomal fraction				Bioorg Med Chem Lett 20: 746-54 (2010) Article DOI: 10.1016/j.bmcl.2009.11.043 BindingDB Entry DOI: 10.7270/Q28C9WBJ
					More data for this Ligand-Target Pair
Stearoyl-CoA desaturase (Homo sapiens (Human))	BDBM50306112 (CHEMBL595247 | N-(2-hydroxy-2-phenylethyl)-6-(4-hy...) Show SMILES OC(CNC(=O)c1ccc(nn1)N1CCC2(CC1)CC(O)c1ccccc1O2)c1ccccc1 Show InChI InChI=1S/C26H28N4O4/c31-21-16-26(34-23-9-5-4-8-19(21)23)12-14-30(15-13-26)24-11-10-20(28-29-24)25(33)27-17-22(32)18-6-2-1-3-7-18/h1-11,21-22,31-32H,12-17H2,(H,27,33)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.480	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co. Ltd Curated by ChEMBL					Assay Description Inhibition of human SCD1 expressed in human 293A cells assessed as conversion of [14C]stearate to [14C]oleate				Bioorg Med Chem Lett 20: 746-54 (2010) Article DOI: 10.1016/j.bmcl.2009.11.043 BindingDB Entry DOI: 10.7270/Q28C9WBJ
					More data for this Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase (Homo sapiens (Human))	BDBM50089826 (1-[4-(3-Chloro-4-methoxy-benzylamino)-6-cyano-phth...) Show SMILES COc1ccc(CNc2nnc(N3CCC(CC3)C(N)=O)c3ccc(cc23)C#N)cc1Cl Show InChI InChI=1S/C23H23ClN6O2/c1-32-20-5-3-15(11-19(20)24)13-27-22-18-10-14(12-25)2-4-17(18)23(29-28-22)30-8-6-16(7-9-30)21(26)31/h2-5,10-11,16H,6-9,13H2,1H3,(H2,26,31)(H,27,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Eisai Company, Ltd. Curated by ChEMBL					Assay Description 50% inhibitory concentration against phosphodiesterase 5 (PDE5) from porcine platelets				J Med Chem 43: 2523-9 (2000) BindingDB Entry DOI: 10.7270/Q2T72J4N
					More data for this Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase (Homo sapiens (Human))	BDBM50089807 (4-(3-Chloro-4-methoxy-benzylamino)-1-(4-oxo-piperi...) Show SMILES COc1ccc(CNc2nnc(N3CCC(=O)CC3)c3ccc(cc23)C#N)cc1Cl Show InChI InChI=1S/C22H20ClN5O2/c1-30-20-5-3-15(11-19(20)23)13-25-21-18-10-14(12-24)2-4-17(18)22(27-26-21)28-8-6-16(29)7-9-28/h2-5,10-11H,6-9,13H2,1H3,(H,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.530	n/a	n/a	n/a	n/a	n/a	n/a
Eisai Company, Ltd. Curated by ChEMBL					Assay Description 50% inhibitory concentration against phosphodiesterase 5 (PDE5) from porcine platelets				J Med Chem 43: 2523-9 (2000) BindingDB Entry DOI: 10.7270/Q2T72J4N
					More data for this Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase (Homo sapiens (Human))	BDBM50089833 (4-(3-Chloro-4-methoxy-benzylamino)-1-piperidin-1-y...) Show SMILES COc1ccc(CNc2nnc(N3CCCCC3)c3ccc(cc23)C#N)cc1Cl Show InChI InChI=1S/C22H22ClN5O/c1-29-20-8-6-16(12-19(20)23)14-25-21-18-11-15(13-24)5-7-17(18)22(27-26-21)28-9-3-2-4-10-28/h5-8,11-12H,2-4,9-10,14H2,1H3,(H,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.550	n/a	n/a	n/a	n/a	n/a	n/a
Eisai Company, Ltd. Curated by ChEMBL					Assay Description 50% inhibitory concentration against phosphodiesterase 5 (PDE5) from porcine platelets				J Med Chem 43: 2523-9 (2000) BindingDB Entry DOI: 10.7270/Q2T72J4N
					More data for this Ligand-Target Pair
Stearoyl-CoA desaturase (Homo sapiens (Human))	BDBM50306114 (CHEMBL594084 | N-(2-hydroxy-2-phenylethyl)-6-(3-hy...) Show SMILES OC(CNC(=O)c1ccc(nn1)N1CCC2(CC1)Oc1ccccc1CC2O)c1ccccc1 Show InChI InChI=1S/C26H28N4O4/c31-21(18-6-2-1-3-7-18)17-27-25(33)20-10-11-24(29-28-20)30-14-12-26(13-15-30)23(32)16-19-8-4-5-9-22(19)34-26/h1-11,21,23,31-32H,12-17H2,(H,27,33)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.560	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co. Ltd Curated by ChEMBL					Assay Description Inhibition of human SCD1 expressed in human 293A cells assessed as conversion of [14C]stearate to [14C]oleate				Bioorg Med Chem Lett 20: 746-54 (2010) Article DOI: 10.1016/j.bmcl.2009.11.043 BindingDB Entry DOI: 10.7270/Q28C9WBJ
					More data for this Ligand-Target Pair

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