Compile Data Set for Download or QSAR

Found 1409 hits with Last Name = 'sitkoff' and Initial = 'd'   

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
Rho-associated protein kinase 1 (Homo sapiens (Human))	BDBM50546246 (CHEMBL4753043 | US11608319, Compound AR-13503) Show SMILES NC[C@@H](C(=O)Nc1ccc2cnccc2c1)c1ccc(CO)cc1 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human GST-tagged ROCK1 catalytic domain expressed in baculovirus expression system by Kinase-Glo luminescent kinase assay				Citation and Details Article DOI: 10.1016/j.bmcl.2020.127474 BindingDB Entry DOI: 10.7270/Q25142V2
					More data for this Ligand-Target Pair
Rho-associated protein kinase 2 (Homo sapiens (Human))	BDBM50546246 (CHEMBL4753043 | US11608319, Compound AR-13503) Show SMILES NC[C@@H](C(=O)Nc1ccc2cnccc2c1)c1ccc(CO)cc1 |r| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human GST-tagged ROCK2 catalytic domain expressed in baculovirus expression system by Kinase-Glo luminescent kinase assay				Citation and Details Article DOI: 10.1016/j.bmcl.2020.127474 BindingDB Entry DOI: 10.7270/Q25142V2
					More data for this Ligand-Target Pair
Rho-associated protein kinase 1 (Homo sapiens (Human))	BDBM50546247 (AR-11324 FREE BASE | AR-13324 | Netarsudil | US114...) Show SMILES Cc1ccc(C(=O)OCc2ccc(cc2)[C@@H](CN)C(=O)Nc2ccc3cnccc3c2)c(C)c1 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	MCE PC cid PC sid UniChem	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human GST-tagged ROCK1 catalytic domain expressed in baculovirus expression system by Kinase-Glo luminescent kinase assay				Citation and Details Article DOI: 10.1016/j.bmcl.2020.127474 BindingDB Entry DOI: 10.7270/Q25142V2
					More data for this Ligand-Target Pair
Rho-associated protein kinase 2 (Homo sapiens (Human))	BDBM50546247 (AR-11324 FREE BASE | AR-13324 | Netarsudil | US114...) Show SMILES Cc1ccc(C(=O)OCc2ccc(cc2)[C@@H](CN)C(=O)Nc2ccc3cnccc3c2)c(C)c1 |r| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	MCE PC cid PC sid UniChem	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human GST-tagged ROCK2 catalytic domain expressed in baculovirus expression system by Kinase-Glo luminescent kinase assay				Citation and Details Article DOI: 10.1016/j.bmcl.2020.127474 BindingDB Entry DOI: 10.7270/Q25142V2
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50011322 (CHEMBL3260745) Show SMILES CCn1nc2c(-c3ccc(Cl)cc3)c(-c3ccc(cc3)C#N)c(=O)n(Cc3ccc(nc3C)C(F)(F)F)n2c1=O Show InChI InChI=1S/C28H20ClF3N6O2/c1-3-36-27(40)38-25(35-36)23(18-8-11-21(29)12-9-18)24(19-6-4-17(14-33)5-7-19)26(39)37(38)15-20-10-13-22(28(30,31)32)34-16(20)2/h4-13H,3,15H2,1-2H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Binding affinity to human CB1 receptor expressed in CHO cells by radioligand displacement based scintillation counting analysis				J Med Chem 56: 9586-600 (2014) Article DOI: 10.1021/jm4010835 BindingDB Entry DOI: 10.7270/Q24X59B8
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50011324 (CHEMBL3260747) Show SMILES CCc1nc(ccc1Cn1n2c(nn(CC)c2=O)c(-c2ccc(Cl)cc2)c(-c2ccc(cc2)C#N)c1=O)C(F)(F)F Show InChI InChI=1S/C29H22ClF3N6O2/c1-3-22-20(11-14-23(35-22)29(31,32)33)16-38-27(40)25(19-7-5-17(15-34)6-8-19)24(18-9-12-21(30)13-10-18)26-36-37(4-2)28(41)39(26)38/h5-14H,3-4,16H2,1-2H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Binding affinity to human CB1 receptor expressed in CHO cells by radioligand displacement based scintillation counting analysis				J Med Chem 56: 9586-600 (2014) Article DOI: 10.1021/jm4010835 BindingDB Entry DOI: 10.7270/Q24X59B8
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50011328 (CHEMBL3259829) Show SMILES CCCn1nc2c(-c3ccc(Cl)cc3)c(-c3ccc(cc3)C#N)c(=O)n(Cc3ccc(nc3C)C(F)(F)F)n2c1=O Show InChI InChI=1S/C29H22ClF3N6O2/c1-3-14-37-28(41)39-26(36-37)24(19-8-11-22(30)12-9-19)25(20-6-4-18(15-34)5-7-20)27(40)38(39)16-21-10-13-23(29(31,32)33)35-17(21)2/h4-13H,3,14,16H2,1-2H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Binding affinity to human CB1 receptor expressed in CHO cells by radioligand displacement based scintillation counting analysis				J Med Chem 56: 9586-600 (2014) Article DOI: 10.1021/jm4010835 BindingDB Entry DOI: 10.7270/Q24X59B8
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50011326 (CHEMBL3260748) Show SMILES CC(C)n1nc2c(-c3ccc(Cl)cc3)c(-c3ccc(cc3)C#N)c(=O)n(Cc3ccc(nc3C)C(F)(F)F)n2c1=O Show InChI InChI=1S/C29H22ClF3N6O2/c1-16(2)38-28(41)39-26(36-38)24(19-8-11-22(30)12-9-19)25(20-6-4-18(14-34)5-7-20)27(40)37(39)15-21-10-13-23(29(31,32)33)35-17(21)3/h4-13,16H,15H2,1-3H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Binding affinity to human CB1 receptor expressed in CHO cells by radioligand displacement based scintillation counting analysis				J Med Chem 56: 9586-600 (2014) Article DOI: 10.1021/jm4010835 BindingDB Entry DOI: 10.7270/Q24X59B8
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Sus scrofa (pig))	BDBM50287059 ((S)-1-(2-Amino-3-methyl-pentanoyl)-pyrrolidine-2-c...) Show SMILES CCC(C)C(N)C(=O)N1CCC[C@H]1C#N Show InChI InChI=1S/C11H19N3O/c1-3-8(2)10(13)11(15)14-6-4-5-9(14)7-12/h8-10H,3-6,13H2,1-2H3/t8?,9-,10?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pharmaceutical Research Institute Curated by ChEMBL					Assay Description In vitro inhibition of porcine Dipeptidylpeptidase IV.				J Med Chem 47: 2587-98 (2004) Article DOI: 10.1021/jm049924d BindingDB Entry DOI: 10.7270/Q2FT8MSQ
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50011330 (CHEMBL3260750) Show SMILES CCn1nc2c(-c3ccc(C)cc3)c(-c3ccc(cc3)C#N)c(=O)n(Cc3ccc(nc3C)C(F)(F)F)n2c1=O Show InChI InChI=1S/C29H23F3N6O2/c1-4-36-28(40)38-26(35-36)24(20-9-5-17(2)6-10-20)25(21-11-7-19(15-33)8-12-21)27(39)37(38)16-22-13-14-23(29(30,31)32)34-18(22)3/h5-14H,4,16H2,1-3H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Binding affinity to human CB1 receptor expressed in CHO cells by radioligand displacement based scintillation counting analysis				J Med Chem 56: 9586-600 (2014) Article DOI: 10.1021/jm4010835 BindingDB Entry DOI: 10.7270/Q24X59B8
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50011323 (CHEMBL3260746) Show SMILES CCn1nc2c(-c3ccc(Cl)cc3)c(-c3ccc(C#N)c(C)c3)c(=O)n(Cc3ccc(nc3C)C(F)(F)F)n2c1=O Show InChI InChI=1S/C29H22ClF3N6O2/c1-4-37-28(41)39-26(36-37)24(18-7-10-22(30)11-8-18)25(19-5-6-20(14-34)16(2)13-19)27(40)38(39)15-21-9-12-23(29(31,32)33)35-17(21)3/h5-13H,4,15H2,1-3H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Binding affinity to human CB1 receptor expressed in CHO cells by radioligand displacement based scintillation counting analysis				J Med Chem 56: 9586-600 (2014) Article DOI: 10.1021/jm4010835 BindingDB Entry DOI: 10.7270/Q24X59B8
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50011334 (CHEMBL3260754) Show SMILES CCn1nc2c(-c3ccc(Cl)cc3)c(-c3ccncc3F)c(=O)n(Cc3ccc(nc3C)C(F)(F)F)n2c1=O |(14.54,-16.67,;15.31,-15.33,;14.53,-14,;13,-13.84,;12.68,-12.33,;11.35,-11.56,;10.01,-12.34,;10.02,-13.88,;8.68,-14.65,;7.35,-13.89,;6.01,-14.66,;7.35,-12.34,;8.68,-11.57,;11.34,-10.03,;10.01,-9.26,;8.68,-10.03,;7.35,-9.26,;7.34,-7.72,;8.67,-6.95,;10.01,-7.72,;11.34,-6.95,;12.68,-9.26,;12.67,-7.72,;14.01,-10.02,;15.35,-9.25,;15.34,-7.71,;14,-6.95,;13.98,-5.41,;15.32,-4.62,;16.67,-5.39,;16.67,-6.93,;18.01,-7.69,;15.31,-3.08,;16.64,-2.3,;13.97,-2.32,;15.3,-1.53,;14.01,-11.57,;15.16,-12.6,;16.66,-12.27,)| Show InChI InChI=1S/C26H19ClF4N6O2/c1-3-35-25(39)37-23(34-35)21(15-4-7-17(27)8-5-15)22(18-10-11-32-12-19(18)28)24(38)36(37)13-16-6-9-20(26(29,30)31)33-14(16)2/h4-12H,3,13H2,1-2H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Binding affinity to human CB1 receptor expressed in CHO cells by radioligand displacement based scintillation counting analysis				J Med Chem 56: 9586-600 (2014) Article DOI: 10.1021/jm4010835 BindingDB Entry DOI: 10.7270/Q24X59B8
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Sus scrofa (pig))	BDBM11928 ((1S,3S,5S)-2-{[(2S,4S)-4-[(3-chloro-4-cyanophenyl)...) Show SMILES Clc1cc(N[C@@H]2CN[C@@H](C2)C(=O)N2[C@H]3C[C@H]3C[C@H]2C#N)ccc1C#N |r| Show InChI InChI=1S/C18H18ClN5O/c19-15-5-12(2-1-10(15)7-20)23-13-6-16(22-9-13)18(25)24-14(8-21)3-11-4-17(11)24/h1-2,5,11,13-14,16-17,22-23H,3-4,6,9H2/t11-,13+,14+,16+,17+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	3.60	-47.7	n/a	n/a	n/a	n/a	n/a	7.4	22
Bristol-Myers Squibb Pharmaceutical Research Institute					Assay Description Inhibition of human DPP-IV activity was measured under steady-state conditions by following the absorbance increase at 405 nm upon the substrate clea...				Bioorg Med Chem Lett 15: 3992-5 (2005) Article DOI: 10.1016/j.bmcl.2005.06.043 BindingDB Entry DOI: 10.7270/Q2CN7259
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Sus scrofa (pig))	BDBM50145999 ((1S,5S)-2-(2-Amino-2-cyclopentyl-acetyl)-2-aza-bic...) Show SMILES NC(C1CCCC1)C(=O)N1[C@H]2C[C@H]2CC1C#N Show InChI InChI=1S/C13H19N3O/c14-7-10-5-9-6-11(9)16(10)13(17)12(15)8-3-1-2-4-8/h8-12H,1-6,15H2/t9-,10?,11+,12?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pharmaceutical Research Institute Curated by ChEMBL					Assay Description In vitro inhibition of porcine Dipeptidylpeptidase IV.				J Med Chem 47: 2587-98 (2004) Article DOI: 10.1021/jm049924d BindingDB Entry DOI: 10.7270/Q2FT8MSQ
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50011310 (CHEMBL3260737) Show SMILES Clc1ccc(cc1)-c1c(-c2ccncc2)c2nn(Cc3ccc(cc3)C#N)c(=O)n2n(Cc2ccc(cc2)C#N)c1=O Show InChI InChI=1S/C32H20ClN7O2/c33-27-11-9-25(10-12-27)29-28(26-13-15-36-16-14-26)30-37-38(19-23-5-1-21(17-34)2-6-23)32(42)40(30)39(31(29)41)20-24-7-3-22(18-35)4-8-24/h1-16H,19-20H2	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Binding affinity to human CB1 receptor expressed in CHO cells by radioligand displacement based scintillation counting analysis				J Med Chem 56: 9586-600 (2014) Article DOI: 10.1021/jm4010835 BindingDB Entry DOI: 10.7270/Q24X59B8
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50011316 (CHEMBL3260743) Show SMILES CCn1nc2c(-c3ccc(Cl)cc3)c(-c3ccncc3)c(=O)n(Cc3ccc(nc3C)C(F)(F)F)n2c1=O Show InChI InChI=1S/C26H20ClF3N6O2/c1-3-34-25(38)36-23(33-34)21(16-4-7-19(27)8-5-16)22(17-10-12-31-13-11-17)24(37)35(36)14-18-6-9-20(26(28,29)30)32-15(18)2/h4-13H,3,14H2,1-2H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Binding affinity to human CB1 receptor expressed in CHO cells by radioligand displacement based scintillation counting analysis				J Med Chem 56: 9586-600 (2014) Article DOI: 10.1021/jm4010835 BindingDB Entry DOI: 10.7270/Q24X59B8
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50011333 (CHEMBL3260753) Show SMILES CCn1nc2c(-c3ccc(Cl)cc3)c(-c3cnc(C)nc3)c(=O)n(Cc3ccc(nc3C)C(F)(F)F)n2c1=O Show InChI InChI=1S/C26H21ClF3N7O2/c1-4-35-25(39)37-23(34-35)21(16-5-8-19(27)9-6-16)22(18-11-31-15(3)32-12-18)24(38)36(37)13-17-7-10-20(26(28,29)30)33-14(17)2/h5-12H,4,13H2,1-3H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Binding affinity to human CB1 receptor expressed in CHO cells by radioligand displacement based scintillation counting analysis				J Med Chem 56: 9586-600 (2014) Article DOI: 10.1021/jm4010835 BindingDB Entry DOI: 10.7270/Q24X59B8
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50358883 (CHEMBL1923468) Show SMILES Clc1ccc2cc(ccc2c1)S(=O)(=O)N[C@H]1CCCN(CC(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)C1=O |r| Show InChI InChI=1S/C28H29ClN4O5S/c29-22-8-6-20-13-23(9-7-19(20)12-22)39(37,38)30-24-3-2-10-31(28(24)36)17-27(35)32-14-18-11-21(16-32)25-4-1-5-26(34)33(25)15-18/h1,4-9,12-13,18,21,24,30H,2-3,10-11,14-17H2/t18-,21+,24-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem	PDB Article PubMed	4.71	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company Curated by ChEMBL					Assay Description Inhibition of human factor 10a by Michaelis Menten equation analysis				Bioorg Med Chem Lett 21: 7516-21 (2011) Article DOI: 10.1016/j.bmcl.2011.06.098 BindingDB Entry DOI: 10.7270/Q2MK6DBS
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50011331 (CHEMBL3260751) Show SMILES CCn1nc2c(-c3ccc(Cl)cc3)c(-c3ccc(cc3)C#N)c(=O)n(Cc3ccc(cc3)C#N)n2c1=O Show InChI InChI=1S/C28H19ClN6O2/c1-2-33-28(37)35-26(32-33)24(21-11-13-23(29)14-12-21)25(22-9-7-19(16-31)8-10-22)27(36)34(35)17-20-5-3-18(15-30)4-6-20/h3-14H,2,17H2,1H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Binding affinity to human CB1 receptor expressed in CHO cells by radioligand displacement based scintillation counting analysis				J Med Chem 56: 9586-600 (2014) Article DOI: 10.1021/jm4010835 BindingDB Entry DOI: 10.7270/Q24X59B8
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50011332 (CHEMBL3260752) Show SMILES CCn1nc2c(-c3ccc(Cl)cc3)c(-c3ccc(CO)nc3)c(=O)n(Cc3ccc(nc3C)C(F)(F)F)n2c1=O Show InChI InChI=1S/C27H22ClF3N6O3/c1-3-35-26(40)37-24(34-35)22(16-4-8-19(28)9-5-16)23(17-6-10-20(14-38)32-12-17)25(39)36(37)13-18-7-11-21(27(29,30)31)33-15(18)2/h4-12,38H,3,13-14H2,1-2H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Binding affinity to human CB1 receptor expressed in CHO cells by radioligand displacement based scintillation counting analysis				J Med Chem 56: 9586-600 (2014) Article DOI: 10.1021/jm4010835 BindingDB Entry DOI: 10.7270/Q24X59B8
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Sus scrofa (pig))	BDBM50146002 ((S)-2-((S)-2-Amino-3-methyl-3-(S)-methyl-butyryl)-...) Show SMILES CC(C)(C)[C@H](N)C(=O)N1[C@H]2C[C@H]2CC1C#N Show InChI InChI=1S/C12H19N3O/c1-12(2,3)10(14)11(16)15-8(6-13)4-7-5-9(7)15/h7-10H,4-5,14H2,1-3H3/t7-,8?,9+,10-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pharmaceutical Research Institute Curated by ChEMBL					Assay Description In vitro inhibition of porcine Dipeptidylpeptidase IV.				J Med Chem 47: 2587-98 (2004) Article DOI: 10.1021/jm049924d BindingDB Entry DOI: 10.7270/Q2FT8MSQ
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Sus scrofa (pig))	BDBM50146015 ((1S,5S)-2-[2-Amino-2-(1-methyl-cyclopentyl)-acetyl...) Show SMILES CC1(CCCC1)C(N)C(=O)N1[C@H]2C[C@H]2CC1C#N Show InChI InChI=1S/C14H21N3O/c1-14(4-2-3-5-14)12(16)13(18)17-10(8-15)6-9-7-11(9)17/h9-12H,2-7,16H2,1H3/t9-,10?,11+,12?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pharmaceutical Research Institute Curated by ChEMBL					Assay Description In vitro inhibition of porcine Dipeptidylpeptidase IV.				J Med Chem 47: 2587-98 (2004) Article DOI: 10.1021/jm049924d BindingDB Entry DOI: 10.7270/Q2FT8MSQ
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Sus scrofa (pig))	BDBM50146009 ((1S,5S)-2-[2-Amino-2-(1-methyl-cyclohexyl)-acetyl]...) Show SMILES CC1(CCCCC1)C(N)C(=O)N1[C@H]2C[C@H]2CC1C#N Show InChI InChI=1S/C15H23N3O/c1-15(5-3-2-4-6-15)13(17)14(19)18-11(9-16)7-10-8-12(10)18/h10-13H,2-8,17H2,1H3/t10-,11?,12+,13?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pharmaceutical Research Institute Curated by ChEMBL					Assay Description In vitro inhibition of porcine Dipeptidylpeptidase IV.				J Med Chem 47: 2587-98 (2004) Article DOI: 10.1021/jm049924d BindingDB Entry DOI: 10.7270/Q2FT8MSQ
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Sus scrofa (pig))	BDBM50151003 ((S)-1-((S)-2-Amino-3,3-dimethyl-butyryl)-pyrrolidi...) Show SMILES CC(C)(C)[C@H](N)C(=O)N1CCC[C@H]1C#N Show InChI InChI=1S/C11H19N3O/c1-11(2,3)9(13)10(15)14-6-4-5-8(14)7-12/h8-9H,4-6,13H2,1-3H3/t8-,9+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pharmaceutical Research Institute Curated by ChEMBL					Assay Description In vitro inhibition of porcine Dipeptidylpeptidase IV.				J Med Chem 47: 2587-98 (2004) Article DOI: 10.1021/jm049924d BindingDB Entry DOI: 10.7270/Q2FT8MSQ
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50011317 (CHEMBL3260744) Show SMILES CCn1nc2c(-c3ccc(Cl)cc3)c(-c3ccncc3C)c(=O)n(Cc3ccc(nc3C)C(F)(F)F)n2c1=O |(16.96,-15.83,;17.73,-14.5,;16.96,-13.17,;15.43,-13.01,;15.11,-11.5,;13.78,-10.73,;12.44,-11.51,;12.44,-13.05,;11.11,-13.82,;9.77,-13.05,;8.44,-13.82,;9.77,-11.51,;11.11,-10.74,;13.77,-9.2,;12.44,-8.43,;11.11,-9.2,;9.77,-8.43,;9.77,-6.89,;11.1,-6.12,;12.44,-6.89,;13.78,-5.75,;15.1,-8.42,;15.1,-6.89,;16.44,-9.19,;17.77,-8.42,;17.76,-6.87,;16.42,-6.12,;16.41,-4.58,;17.75,-3.79,;19.09,-4.55,;19.1,-6.1,;20.44,-6.86,;17.74,-2.25,;19.06,-1.47,;16.4,-1.49,;17.72,-.7,;16.44,-10.73,;17.58,-11.76,;19.09,-11.44,)| Show InChI InChI=1S/C27H22ClF3N6O2/c1-4-35-26(39)37-24(34-35)22(17-5-8-19(28)9-6-17)23(20-11-12-32-13-15(20)2)25(38)36(37)14-18-7-10-21(27(29,30)31)33-16(18)3/h5-13H,4,14H2,1-3H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	8.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Binding affinity to human CB1 receptor expressed in CHO cells by radioligand displacement based scintillation counting analysis				J Med Chem 56: 9586-600 (2014) Article DOI: 10.1021/jm4010835 BindingDB Entry DOI: 10.7270/Q24X59B8
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50011314 (CHEMBL3260741) Show SMILES Cc1nc(ccc1Cn1n2c(nn(C)c2=O)c(-c2ccc(Cl)cc2)c(-c2ccncc2)c1=O)C(F)(F)F Show InChI InChI=1S/C25H18ClF3N6O2/c1-14-17(5-8-19(31-14)25(27,28)29)13-34-23(36)21(16-9-11-30-12-10-16)20(15-3-6-18(26)7-4-15)22-32-33(2)24(37)35(22)34/h3-12H,13H2,1-2H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	9	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Binding affinity to human CB1 receptor expressed in CHO cells by radioligand displacement based scintillation counting analysis				J Med Chem 56: 9586-600 (2014) Article DOI: 10.1021/jm4010835 BindingDB Entry DOI: 10.7270/Q24X59B8
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50011307 (CHEMBL3260734) Show SMILES COc1nn2c(nn(Cc3ccc(nc3)C(F)(F)F)c2=O)c(-c2ccncc2)c1-c1ccc(Cl)cc1 Show InChI InChI=1S/C24H16ClF3N6O2/c1-36-22-20(15-3-5-17(25)6-4-15)19(16-8-10-29-11-9-16)21-31-33(23(35)34(21)32-22)13-14-2-7-18(30-12-14)24(26,27)28/h2-12H,13H2,1H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Binding affinity to human CB1 receptor expressed in CHO cells by radioligand displacement based scintillation counting analysis				J Med Chem 56: 9586-600 (2014) Article DOI: 10.1021/jm4010835 BindingDB Entry DOI: 10.7270/Q24X59B8
					More data for this Ligand-Target Pair
Free fatty acid receptor 1 (Homo sapiens (Human))	BDBM50267028 (CHEMBL4073525) Show SMILES Cc1cc(OCc2ccccc2)ccc1Oc1ccc(cc1)N1C[C@H](C[C@H]1CC(O)=O)C(F)(F)F |r| Show InChI InChI=1S/C27H26F3NO4/c1-18-13-24(34-17-19-5-3-2-4-6-19)11-12-25(18)35-23-9-7-21(8-10-23)31-16-20(27(28,29)30)14-22(31)15-26(32)33/h2-13,20,22H,14-17H2,1H3,(H,32,33)/t20-,22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Agonist activity at human GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay				J Med Chem 60: 1417-1431 (2017) Article DOI: 10.1021/acs.jmedchem.6b01559 BindingDB Entry DOI: 10.7270/Q25X2CD5
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Sus scrofa (pig))	BDBM50146010 ((1S,5S)-2-[2-Amino-2-(1-methyl-cyclobutyl)-acetyl]...) Show SMILES CC1(CCC1)C(N)C(=O)N1[C@H]2C[C@H]2CC1C#N Show InChI InChI=1S/C13H19N3O/c1-13(3-2-4-13)11(15)12(17)16-9(7-14)5-8-6-10(8)16/h8-11H,2-6,15H2,1H3/t8-,9?,10+,11?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	11	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pharmaceutical Research Institute Curated by ChEMBL					Assay Description In vitro inhibition of porcine Dipeptidylpeptidase IV.				J Med Chem 47: 2587-98 (2004) Article DOI: 10.1021/jm049924d BindingDB Entry DOI: 10.7270/Q2FT8MSQ
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Sus scrofa (pig))	BDBM50146007 ((1R,5S)-3-((S)-2-Amino-3-methyl-butyryl)-3-aza-bic...) Show SMILES CC(C)[C@H](N)C(=O)N1C[C@H]2C[C@H]2C1C#N Show InChI InChI=1S/C11H17N3O/c1-6(2)10(13)11(15)14-5-7-3-8(7)9(14)4-12/h6-10H,3,5,13H2,1-2H3/t7-,8-,9?,10+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pharmaceutical Research Institute Curated by ChEMBL					Assay Description In vitro inhibition of porcine Dipeptidylpeptidase IV.				J Med Chem 47: 2587-98 (2004) Article DOI: 10.1021/jm049924d BindingDB Entry DOI: 10.7270/Q2FT8MSQ
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Sus scrofa (pig))	BDBM50145997 ((1S,5S)-2-(2-Amino-2-cyclobutyl-acetyl)-2-aza-bicy...) Show SMILES NC(C1CCC1)C(=O)N1[C@H]2C[C@H]2CC1C#N Show InChI InChI=1S/C12H17N3O/c13-6-9-4-8-5-10(8)15(9)12(16)11(14)7-2-1-3-7/h7-11H,1-5,14H2/t8-,9?,10+,11?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pharmaceutical Research Institute Curated by ChEMBL					Assay Description In vitro inhibition of porcine Dipeptidylpeptidase IV.				J Med Chem 47: 2587-98 (2004) Article DOI: 10.1021/jm049924d BindingDB Entry DOI: 10.7270/Q2FT8MSQ
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50175075 ((S,Z)-4-hydroxybutyl 2-cyano-3-(2-methylbenzofuran...) Show SMILES Cc1cc2cc(ccc2o1)N=C(N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O)C(C#N)C(=O)OCCCCO |w:10.11| Show InChI InChI=1S/C29H37N5O6/c1-20-16-21-17-22(9-10-25(21)40-20)31-27(23(18-30)29(38)39-15-7-6-14-35)32-24-8-2-3-13-34(28(24)37)19-26(36)33-11-4-5-12-33/h9-10,16-17,23-24,35H,2-8,11-15,19H2,1H3,(H,31,32)/t23?,24-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Inhibitory activity against human FXa				Bioorg Med Chem Lett 15: 5453-8 (2005) Article DOI: 10.1016/j.bmcl.2005.08.107 BindingDB Entry DOI: 10.7270/Q2KH0MW5
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50011329 (CHEMBL3260749) Show SMILES CCn1nc2c(-c3ccc(Cl)cc3)c(-c3ccc(cc3)C#N)c(=O)n(Cc3ccc(C)cc3)n2c1=O Show InChI InChI=1S/C28H22ClN5O2/c1-3-32-28(36)34-26(31-32)24(21-12-14-23(29)15-13-21)25(22-10-8-19(16-30)9-11-22)27(35)33(34)17-20-6-4-18(2)5-7-20/h4-15H,3,17H2,1-2H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Binding affinity to human CB1 receptor expressed in CHO cells by radioligand displacement based scintillation counting analysis				J Med Chem 56: 9586-600 (2014) Article DOI: 10.1021/jm4010835 BindingDB Entry DOI: 10.7270/Q24X59B8
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50356013 (CHEMBL1911374 | CHEMBL1911375) Show SMILES FC(F)(F)c1ccc(Cn2nc3c(-c4ccncc4)c(cnn3c2=O)-c2ccc(Cl)cc2)cn1 Show InChI InChI=1S/C23H14ClF3N6O/c24-17-4-2-15(3-5-17)18-12-30-33-21(20(18)16-7-9-28-10-8-16)31-32(22(33)34)13-14-1-6-19(29-11-14)23(25,26)27/h1-12H,13H2	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Binding affinity to human CB1 receptor expressed in CHO cells by radioligand displacement based scintillation counting analysis				J Med Chem 56: 9586-600 (2014) Article DOI: 10.1021/jm4010835 BindingDB Entry DOI: 10.7270/Q24X59B8
					More data for this Ligand-Target Pair
Free fatty acid receptor 1 (Homo sapiens (Human))	BDBM50267031 (CHEMBL4079930) Show SMILES Cc1c(Cl)cccc1Oc1ccc(cc1)N1C[C@H](C[C@H]1CC(O)=O)C(F)(F)F |r| Show InChI InChI=1S/C20H19ClF3NO3/c1-12-17(21)3-2-4-18(12)28-16-7-5-14(6-8-16)25-11-13(20(22,23)24)9-15(25)10-19(26)27/h2-8,13,15H,9-11H2,1H3,(H,26,27)/t13-,15-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Agonist activity at human GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay				J Med Chem 60: 1417-1431 (2017) Article DOI: 10.1021/acs.jmedchem.6b01559 BindingDB Entry DOI: 10.7270/Q25X2CD5
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Sus scrofa (pig))	BDBM50146013 ((1R,5S)-3-((S)-2-Amino-3,3-dimethyl-butyryl)-3-aza...) Show SMILES CC(C)(C)[C@H](N)C(=O)N1C[C@H]2C[C@H]2C1C#N Show InChI InChI=1S/C12H19N3O/c1-12(2,3)10(14)11(16)15-6-7-4-8(7)9(15)5-13/h7-10H,4,6,14H2,1-3H3/t7-,8-,9?,10-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	14	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pharmaceutical Research Institute Curated by ChEMBL					Assay Description In vitro inhibition of porcine Dipeptidylpeptidase IV.				J Med Chem 47: 2587-98 (2004) Article DOI: 10.1021/jm049924d BindingDB Entry DOI: 10.7270/Q2FT8MSQ
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Sus scrofa (pig))	BDBM50146005 ((1S,5S)-2-(2-Amino-2-cyclohexyl-acetyl)-2-aza-bicy...) Show SMILES NC(C1CCCCC1)C(=O)N1[C@H]2C[C@H]2CC1C#N Show InChI InChI=1S/C14H21N3O/c15-8-11-6-10-7-12(10)17(11)14(18)13(16)9-4-2-1-3-5-9/h9-13H,1-7,16H2/t10-,11?,12+,13?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	15	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pharmaceutical Research Institute Curated by ChEMBL					Assay Description In vitro inhibition of porcine Dipeptidylpeptidase IV.				J Med Chem 47: 2587-98 (2004) Article DOI: 10.1021/jm049924d BindingDB Entry DOI: 10.7270/Q2FT8MSQ
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50011315 (CHEMBL3260742) Show SMILES CCn1nc2c(-c3ccc(Cl)cc3)c(-c3ccncc3)c(=O)n(Cc3ccc(nc3)C(F)(F)F)n2c1=O Show InChI InChI=1S/C25H18ClF3N6O2/c1-2-33-24(37)35-22(32-33)20(16-4-6-18(26)7-5-16)21(17-9-11-30-12-10-17)23(36)34(35)14-15-3-8-19(31-13-15)25(27,28)29/h3-13H,2,14H2,1H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	15	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Binding affinity to human CB1 receptor expressed in CHO cells by radioligand displacement based scintillation counting analysis				J Med Chem 56: 9586-600 (2014) Article DOI: 10.1021/jm4010835 BindingDB Entry DOI: 10.7270/Q24X59B8
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Sus scrofa (pig))	BDBM50145996 ((1R,5S)-3-((S)-2-Amino-3-methyl-pentanoyl)-3-aza-b...) Show SMILES CCC(C)[C@H](N)C(=O)N1C[C@H]2C[C@H]2C1C#N Show InChI InChI=1S/C12H19N3O/c1-3-7(2)11(14)12(16)15-6-8-4-9(8)10(15)5-13/h7-11H,3-4,6,14H2,1-2H3/t7?,8-,9-,10?,11+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	15	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pharmaceutical Research Institute Curated by ChEMBL					Assay Description In vitro inhibition of porcine Dipeptidylpeptidase IV.				J Med Chem 47: 2587-98 (2004) Article DOI: 10.1021/jm049924d BindingDB Entry DOI: 10.7270/Q2FT8MSQ
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50011309 (CHEMBL3260736) Show SMILES Cn1n2c(nn(Cc3ccc(nc3)C(F)(F)F)c2=O)c(-c2ccncc2)c(-c2ccc(Cl)cc2)c1=O Show InChI InChI=1S/C24H16ClF3N6O2/c1-32-22(35)20(15-3-5-17(25)6-4-15)19(16-8-10-29-11-9-16)21-31-33(23(36)34(21)32)13-14-2-7-18(30-12-14)24(26,27)28/h2-12H,13H2,1H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	18	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Binding affinity to human CB1 receptor expressed in CHO cells by radioligand displacement based scintillation counting analysis				J Med Chem 56: 9586-600 (2014) Article DOI: 10.1021/jm4010835 BindingDB Entry DOI: 10.7270/Q24X59B8
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Sus scrofa (pig))	BDBM50146000 ((1S,5S)-2-((S)-2-Amino-3-methyl-pentanoyl)-2-aza-b...) Show SMILES CCC(C)[C@H](N)C(=O)N1[C@H]2C[C@H]2CC1C#N Show InChI InChI=1S/C12H19N3O/c1-3-7(2)11(14)12(16)15-9(6-13)4-8-5-10(8)15/h7-11H,3-5,14H2,1-2H3/t7?,8-,9?,10+,11+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pharmaceutical Research Institute Curated by ChEMBL					Assay Description In vitro inhibition of porcine Dipeptidylpeptidase IV.				J Med Chem 47: 2587-98 (2004) Article DOI: 10.1021/jm049924d BindingDB Entry DOI: 10.7270/Q2FT8MSQ
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50011313 (CHEMBL3260740) Show SMILES Cn1nc2c(-c3ccc(Cl)cc3)c(-c3ccncc3)c(=O)n(Cc3ccc(nc3)C(F)(F)F)n2c1=O Show InChI InChI=1S/C24H16ClF3N6O2/c1-32-23(36)34-21(31-32)19(15-3-5-17(25)6-4-15)20(16-8-10-29-11-9-16)22(35)33(34)13-14-2-7-18(30-12-14)24(26,27)28/h2-12H,13H2,1H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	28	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Binding affinity to human CB1 receptor expressed in CHO cells by radioligand displacement based scintillation counting analysis				J Med Chem 56: 9586-600 (2014) Article DOI: 10.1021/jm4010835 BindingDB Entry DOI: 10.7270/Q24X59B8
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Sus scrofa (pig))	BDBM50146004 ((1R,5R)-2-((S)-2-Amino-3-methyl-butyryl)-2-aza-bic...) Show SMILES CC(C)[C@H](N)C(=O)N1[C@@H]2C[C@@H]2CC1C#N Show InChI InChI=1S/C11H17N3O/c1-6(2)10(13)11(15)14-8(5-12)3-7-4-9(7)14/h6-10H,3-4,13H2,1-2H3/t7-,8?,9+,10-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	29	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pharmaceutical Research Institute Curated by ChEMBL					Assay Description In vitro inhibition of porcine Dipeptidylpeptidase IV.				J Med Chem 47: 2587-98 (2004) Article DOI: 10.1021/jm049924d BindingDB Entry DOI: 10.7270/Q2FT8MSQ
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50011312 (CHEMBL3260739) Show SMILES Cn1nc2c(-c3ccc(Cl)cc3)c(-c3ccncc3)c(=O)n(Cc3ccc(cc3)C#N)n2c1=O Show InChI InChI=1S/C25H17ClN6O2/c1-30-25(34)32-23(29-30)21(18-6-8-20(26)9-7-18)22(19-10-12-28-13-11-19)24(33)31(32)15-17-4-2-16(14-27)3-5-17/h2-13H,15H2,1H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	29	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Binding affinity to human CB1 receptor expressed in CHO cells by radioligand displacement based scintillation counting analysis				J Med Chem 56: 9586-600 (2014) Article DOI: 10.1021/jm4010835 BindingDB Entry DOI: 10.7270/Q24X59B8
					More data for this Ligand-Target Pair
Free fatty acid receptor 1 (Homo sapiens (Human))	BDBM50267009 (CHEMBL4089171) Show SMILES Cc1ccccc1Oc1ccc(cc1)N1C[C@H](C[C@H]1CC(O)=O)C(F)(F)F |r| Show InChI InChI=1S/C20H20F3NO3/c1-13-4-2-3-5-18(13)27-17-8-6-15(7-9-17)24-12-14(20(21,22)23)10-16(24)11-19(25)26/h2-9,14,16H,10-12H2,1H3,(H,25,26)/t14-,16-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	35	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Binding affinity to human GPR40 expressed in HEK293 cell membranes after 1 hr by radioligand displacement based scintillation counting method				J Med Chem 60: 1417-1431 (2017) Article DOI: 10.1021/acs.jmedchem.6b01559 BindingDB Entry DOI: 10.7270/Q25X2CD5
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Sus scrofa (pig))	BDBM11920 ((1S,3S,5S)-2-{[(2S)-3,3-dimethylpyrrolidin-2-yl]ca...) Show SMILES CC1(C)CCN[C@@H]1C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N |r| Show InChI InChI=1S/C13H19N3O/c1-13(2)3-4-15-11(13)12(17)16-9(7-14)5-8-6-10(8)16/h8-11,15H,3-6H2,1-2H3/t8-,9+,10+,11-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	37	-42.0	n/a	n/a	n/a	n/a	n/a	7.4	22
Bristol-Myers Squibb Pharmaceutical Research Institute					Assay Description Inhibition of human DPP-IV activity was measured under steady-state conditions by following the absorbance increase at 405 nm upon the substrate clea...				Bioorg Med Chem Lett 15: 3992-5 (2005) Article DOI: 10.1016/j.bmcl.2005.06.043 BindingDB Entry DOI: 10.7270/Q2CN7259
					More data for this Ligand-Target Pair
Free fatty acid receptor 1 (Homo sapiens (Human))	BDBM50267029 (CHEMBL4069191) Show SMILES COc1ccc(Oc2ccc(cc2)N2C[C@H](C[C@H]2CC(O)=O)C(F)(F)F)c(C)c1 |r| Show InChI InChI=1S/C21H22F3NO4/c1-13-9-18(28-2)7-8-19(13)29-17-5-3-15(4-6-17)25-12-14(21(22,23)24)10-16(25)11-20(26)27/h3-9,14,16H,10-12H2,1-2H3,(H,26,27)/t14-,16-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	39	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Binding affinity to human GPR40 expressed in HEK293 cell membranes after 1 hr by radioligand displacement based scintillation counting method				J Med Chem 60: 1417-1431 (2017) Article DOI: 10.1021/acs.jmedchem.6b01559 BindingDB Entry DOI: 10.7270/Q25X2CD5
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Sus scrofa (pig))	BDBM11927 (4-chloro-N-[(3S,5S)-5-{[(1S,3S,5S)-3-cyano-2-azabi...) Show SMILES Clc1ccc(cc1)S(=O)(=O)N[C@@H]1CN[C@@H](C1)C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N |r| Show InChI InChI=1S/C17H19ClN4O3S/c18-11-1-3-14(4-2-11)26(24,25)21-12-7-15(20-9-12)17(23)22-13(8-19)5-10-6-16(10)22/h1-4,10,12-13,15-16,20-21H,5-7,9H2/t10-,12+,13+,15+,16+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	39	-41.9	n/a	n/a	n/a	n/a	n/a	7.4	22
Bristol-Myers Squibb Pharmaceutical Research Institute					Assay Description Inhibition of human DPP-IV activity was measured under steady-state conditions by following the absorbance increase at 405 nm upon the substrate clea...				Bioorg Med Chem Lett 15: 3992-5 (2005) Article DOI: 10.1016/j.bmcl.2005.06.043 BindingDB Entry DOI: 10.7270/Q2CN7259
					More data for this Ligand-Target Pair
Free fatty acid receptor 1 (Homo sapiens (Human))	BDBM50267010 (CHEMBL4082395) Show SMILES COc1ccc(F)c(c1)-c1ccc(Cc2ccc(cc2)N2C[C@H](C[C@H]2CC(O)=O)C(F)(F)F)c(C)c1 |r| Show InChI InChI=1S/C28H27F4NO3/c1-17-11-20(25-15-24(36-2)9-10-26(25)29)6-5-19(17)12-18-3-7-22(8-4-18)33-16-21(28(30,31)32)13-23(33)14-27(34)35/h3-11,15,21,23H,12-14,16H2,1-2H3,(H,34,35)/t21-,23-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	45	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Binding affinity to human GPR40 expressed in HEK293 cell membranes after 1 hr by radioligand displacement based scintillation counting method				J Med Chem 60: 1417-1431 (2017) Article DOI: 10.1021/acs.jmedchem.6b01559 BindingDB Entry DOI: 10.7270/Q25X2CD5
					More data for this Ligand-Target Pair
Free fatty acid receptor 1 (Homo sapiens (Human))	BDBM50267117 (CHEMBL4060499) Show SMILES COc1ccc(F)c(Cc2cccc(Oc3ccc(cc3)N3C[C@H](C[C@H]3CC(O)=O)C(F)(F)F)c2C)c1 |r| Show InChI InChI=1S/C28H27F4NO4/c1-17-18(12-19-13-24(36-2)10-11-25(19)29)4-3-5-26(17)37-23-8-6-21(7-9-23)33-16-20(28(30,31)32)14-22(33)15-27(34)35/h3-11,13,20,22H,12,14-16H2,1-2H3,(H,34,35)/t20-,22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	49	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Binding affinity to human GPR40 expressed in HEK293 cell membranes after 1 hr by radioligand displacement based scintillation counting method				J Med Chem 60: 1417-1431 (2017) Article DOI: 10.1021/acs.jmedchem.6b01559 BindingDB Entry DOI: 10.7270/Q25X2CD5
					More data for this Ligand-Target Pair

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