Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with all data for entry = 50002595   

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
G-protein coupled receptor 52 (Homo sapiens (Human))	BDBM50460255 (CHEMBL4226295) Show SMILES Cc1nn(cc1C(=O)NCCO)-c1cccc2cc(Cc3cccc(c3)C(F)(F)F)sc12 Show InChI InChI=1S/C23H20F3N3O2S/c1-14-19(22(31)27-8-9-30)13-29(28-14)20-7-3-5-16-12-18(32-21(16)20)11-15-4-2-6-17(10-15)23(24,25)26/h2-7,10,12-13,30H,8-9,11H2,1H3,(H,27,31)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	5.20	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Ltd. Curated by ChEMBL					Assay Description Agonist activity at human GPR52 expressed in CHO cells assessed as increase in cAMP level after 30 mins by AlphaScreen assay				Bioorg Med Chem 26: 1598-1608 (2018) Article DOI: 10.1016/j.bmc.2018.02.005 BindingDB Entry DOI: 10.7270/Q2377CC3
					More data for this Ligand-Target Pair
G-protein coupled receptor 52 (Homo sapiens (Human))	BDBM50460256 (CHEMBL4226751) Show SMILES Cc1c(C(=O)NCCO)c(CO)nn1-c1cccc2cc(Cc3cccc(c3)C(F)(F)F)sc12 Show InChI InChI=1S/C24H22F3N3O3S/c1-14-21(23(33)28-8-9-31)19(13-32)29-30(14)20-7-3-5-16-12-18(34-22(16)20)11-15-4-2-6-17(10-15)24(25,26)27/h2-7,10,12,31-32H,8-9,11,13H2,1H3,(H,28,33)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	146	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Ltd. Curated by ChEMBL					Assay Description Agonist activity at human GPR52 expressed in CHO cells assessed as increase in cAMP level after 30 mins by AlphaScreen assay				Bioorg Med Chem 26: 1598-1608 (2018) Article DOI: 10.1016/j.bmc.2018.02.005 BindingDB Entry DOI: 10.7270/Q2377CC3
					More data for this Ligand-Target Pair
G-protein coupled receptor 52 (Homo sapiens (Human))	BDBM50460257 (CHEMBL4228912) Show SMILES Cc1nn(c(CO)c1C(=O)NCCO)-c1cccc2cc(Cc3cccc(c3)C(F)(F)F)sc12 Show InChI InChI=1S/C24H22F3N3O3S/c1-14-21(23(33)28-8-9-31)20(13-32)30(29-14)19-7-3-5-16-12-18(34-22(16)19)11-15-4-2-6-17(10-15)24(25,26)27/h2-7,10,12,31-32H,8-9,11,13H2,1H3,(H,28,33)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	KEGG PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	n/a	21	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Ltd. Curated by ChEMBL					Assay Description Agonist activity at human GPR52 expressed in CHO cells assessed as increase in cAMP level after 30 mins by AlphaScreen assay				Bioorg Med Chem 26: 1598-1608 (2018) Article DOI: 10.1016/j.bmc.2018.02.005 BindingDB Entry DOI: 10.7270/Q2377CC3
					More data for this Ligand-Target Pair				3D Structure (crystal)
G-protein coupled receptor 52 (Homo sapiens (Human))	BDBM50460258 (CHEMBL4228734) Show SMILES Cn1nc(cc1C(=O)NCCO)-c1cccc2cc(Cc3cccc(c3)C(F)(F)F)sc12 Show InChI InChI=1S/C23H20F3N3O2S/c1-29-20(22(31)27-8-9-30)13-19(28-29)18-7-3-5-15-12-17(32-21(15)18)11-14-4-2-6-16(10-14)23(24,25)26/h2-7,10,12-13,30H,8-9,11H2,1H3,(H,27,31)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	45	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Ltd. Curated by ChEMBL					Assay Description Agonist activity at human GPR52 expressed in CHO cells assessed as increase in cAMP level after 30 mins by AlphaScreen assay				Bioorg Med Chem 26: 1598-1608 (2018) Article DOI: 10.1016/j.bmc.2018.02.005 BindingDB Entry DOI: 10.7270/Q2377CC3
					More data for this Ligand-Target Pair
G-protein coupled receptor 52 (Homo sapiens (Human))	BDBM50460264 (CHEMBL4229128) Show SMILES COCCNC(=O)c1cn(nc1C)-c1cccc2cc(Cc3cccc(c3)C(F)(F)F)sc12 Show InChI InChI=1S/C24H22F3N3O2S/c1-15-20(23(31)28-9-10-32-2)14-30(29-15)21-8-4-6-17-13-19(33-22(17)21)12-16-5-3-7-18(11-16)24(25,26)27/h3-8,11,13-14H,9-10,12H2,1-2H3,(H,28,31)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	9.60	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Ltd. Curated by ChEMBL					Assay Description Agonist activity at human GPR52 expressed in CHO cells assessed as increase in cAMP level after 30 mins by AlphaScreen assay				Bioorg Med Chem 26: 1598-1608 (2018) Article DOI: 10.1016/j.bmc.2018.02.005 BindingDB Entry DOI: 10.7270/Q2377CC3
					More data for this Ligand-Target Pair
G-protein coupled receptor 52 (Homo sapiens (Human))	BDBM50460260 (CHEMBL4226225) Show SMILES OCCNC(=O)c1cnn(c1)-c1cccc2cc(Cc3cccc(c3)C(F)(F)F)sc12 Show InChI InChI=1S/C22H18F3N3O2S/c23-22(24,25)17-5-1-3-14(9-17)10-18-11-15-4-2-6-19(20(15)31-18)28-13-16(12-27-28)21(30)26-7-8-29/h1-6,9,11-13,29H,7-8,10H2,(H,26,30)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	87	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Ltd. Curated by ChEMBL					Assay Description Agonist activity at human GPR52 expressed in CHO cells assessed as increase in cAMP level after 30 mins by AlphaScreen assay				Bioorg Med Chem 26: 1598-1608 (2018) Article DOI: 10.1016/j.bmc.2018.02.005 BindingDB Entry DOI: 10.7270/Q2377CC3
					More data for this Ligand-Target Pair
G-protein coupled receptor 52 (Homo sapiens (Human))	BDBM50460261 (CHEMBL4226253) Show SMILES COCCNC(=O)c1cnn(c1)-c1cccc2cc(Cc3cccc(c3)C(F)(F)F)sc12 Show InChI InChI=1S/C23H20F3N3O2S/c1-31-9-8-27-22(30)17-13-28-29(14-17)20-7-3-5-16-12-19(32-21(16)20)11-15-4-2-6-18(10-15)23(24,25)26/h2-7,10,12-14H,8-9,11H2,1H3,(H,27,30)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	62	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Ltd. Curated by ChEMBL					Assay Description Agonist activity at human GPR52 expressed in CHO cells assessed as increase in cAMP level after 30 mins by AlphaScreen assay				Bioorg Med Chem 26: 1598-1608 (2018) Article DOI: 10.1016/j.bmc.2018.02.005 BindingDB Entry DOI: 10.7270/Q2377CC3
					More data for this Ligand-Target Pair
G-protein coupled receptor 52 (Homo sapiens (Human))	BDBM50460262 (CHEMBL4229063) Show SMILES Cc1nn(c(C)c1C(=O)NCCO)-c1cccc2cc(Cc3cccc(c3)C(F)(F)F)sc12 Show InChI InChI=1S/C24H22F3N3O2S/c1-14-21(23(32)28-9-10-31)15(2)30(29-14)20-8-4-6-17-13-19(33-22(17)20)12-16-5-3-7-18(11-16)24(25,26)27/h3-8,11,13,31H,9-10,12H2,1-2H3,(H,28,32)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	15	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Ltd. Curated by ChEMBL					Assay Description Agonist activity at human GPR52 expressed in CHO cells assessed as increase in cAMP level after 30 mins by AlphaScreen assay				Bioorg Med Chem 26: 1598-1608 (2018) Article DOI: 10.1016/j.bmc.2018.02.005 BindingDB Entry DOI: 10.7270/Q2377CC3
					More data for this Ligand-Target Pair
G-protein coupled receptor 52 (Homo sapiens (Human))	BDBM50460263 (CHEMBL4226695) Show SMILES COCCNC(=O)c1c(C)nn(c1C)-c1cccc2cc(Cc3cccc(c3)C(F)(F)F)sc12 Show InChI InChI=1S/C25H24F3N3O2S/c1-15-22(24(32)29-10-11-33-3)16(2)31(30-15)21-9-5-7-18-14-20(34-23(18)21)13-17-6-4-8-19(12-17)25(26,27)28/h4-9,12,14H,10-11,13H2,1-3H3,(H,29,32)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	17	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Ltd. Curated by ChEMBL					Assay Description Agonist activity at human GPR52 expressed in CHO cells assessed as increase in cAMP level after 30 mins by AlphaScreen assay				Bioorg Med Chem 26: 1598-1608 (2018) Article DOI: 10.1016/j.bmc.2018.02.005 BindingDB Entry DOI: 10.7270/Q2377CC3
					More data for this Ligand-Target Pair
G-protein coupled receptor 52 (Homo sapiens (Human))	BDBM50460259 (CHEMBL4226750) Show SMILES COCCNC(=O)c1cnn(c1C)-c1cccc2cc(Cc3cccc(c3)C(F)(F)F)sc12 Show InChI InChI=1S/C24H22F3N3O2S/c1-15-20(23(31)28-9-10-32-2)14-29-30(15)21-8-4-6-17-13-19(33-22(17)21)12-16-5-3-7-18(11-16)24(25,26)27/h3-8,11,13-14H,9-10,12H2,1-2H3,(H,28,31)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	62	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Ltd. Curated by ChEMBL					Assay Description Agonist activity at human GPR52 expressed in CHO cells assessed as increase in cAMP level after 30 mins by AlphaScreen assay				Bioorg Med Chem 26: 1598-1608 (2018) Article DOI: 10.1016/j.bmc.2018.02.005 BindingDB Entry DOI: 10.7270/Q2377CC3
					More data for this Ligand-Target Pair