Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with all data for entry = 50039020   

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
Urotensin-2 receptor (Homo sapiens (Human))	BDBM50378580 (CHEMBL437430) Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)[C@@H](C)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(O)=O Show InChI InChI=1S/C64H85N13O18S2/c1-33(2)52(64(94)95)75-61(91)48-32-97-96-31-47(73-59(89)46(29-51(82)83)72-62(92)49-17-11-25-77(49)63(93)53(34(3)78)76-54(84)40(66)22-23-50(80)81)60(90)70-43(26-35-12-5-4-6-13-35)56(86)71-45(28-37-30-67-41-15-8-7-14-39(37)41)58(88)68-42(16-9-10-24-65)55(85)69-44(57(87)74-48)27-36-18-20-38(79)21-19-36/h4-8,12-15,18-21,30,33-34,40,42-49,52-53,67,78-79H,9-11,16-17,22-29,31-32,65-66H2,1-3H3,(H,68,88)(H,69,85)(H,70,90)(H,71,86)(H,72,92)(H,73,89)(H,74,87)(H,75,91)(H,76,84)(H,80,81)(H,82,83)(H,94,95)/t34-,40+,42-,43-,44+,45+,46+,47-,48+,49-,52+,53+/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.09	n/a	n/a	n/a	n/a
PRISM Bio. Lab. Corporation Curated by ChEMBL					Assay Description Agonist activity at human GPR14 expressed in HEK293 cells by calcium mobilization assay				Bioorg Med Chem 17: 6742-7 (2009) Article DOI: 10.1016/j.bmc.2009.07.058 BindingDB Entry DOI: 10.7270/Q2F47Q28
					More data for this Ligand-Target Pair
Urotensin-2 receptor (Homo sapiens (Human))	BDBM50304252 ((6S,9S,12S,15S,20aS)-9-((1H-indol-3-yl)methyl)-12-...) Show SMILES NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O |r| Show InChI InChI=1S/C42H50N8O7/c43-19-7-6-13-32-38(53)49-35(22-27-15-17-29(51)18-16-27)42(57)50-20-8-14-36(50)41(56)45-25-37(52)46-33(21-26-9-2-1-3-10-26)39(54)48-34(40(55)47-32)23-28-24-44-31-12-5-4-11-30(28)31/h1-5,9-12,15-18,24,32-36,44,51H,6-8,13-14,19-23,25,43H2,(H,45,56)(H,46,52)(H,47,55)(H,48,54)(H,49,53)/t32-,33-,34-,35-,36-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	6.94	n/a	n/a	n/a	n/a
PRISM Bio. Lab. Corporation Curated by ChEMBL					Assay Description Agonist activity at human GPR14 expressed in HEK293 cells by calcium mobilization assay				Bioorg Med Chem 17: 6742-7 (2009) Article DOI: 10.1016/j.bmc.2009.07.058 BindingDB Entry DOI: 10.7270/Q2F47Q28
					More data for this Ligand-Target Pair
Urotensin-2 receptor (Homo sapiens (Human))	BDBM50304253 ((6S,9S,12S,15S,20aS)-9-((1H-indol-3-yl)methyl)-12-...) Show SMILES NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O |r| Show InChI InChI=1S/C36H46N8O8/c37-14-4-3-8-26-32(48)43-28(16-21-10-12-23(46)13-11-21)36(52)44-15-5-9-30(44)35(51)39-19-31(47)40-29(20-45)34(50)42-27(33(49)41-26)17-22-18-38-25-7-2-1-6-24(22)25/h1-2,6-7,10-13,18,26-30,38,45-46H,3-5,8-9,14-17,19-20,37H2,(H,39,51)(H,40,47)(H,41,49)(H,42,50)(H,43,48)/t26-,27-,28-,29-,30-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	8.51	n/a	n/a	n/a	n/a
PRISM Bio. Lab. Corporation Curated by ChEMBL					Assay Description Agonist activity at human GPR14 expressed in HEK293 cells by calcium mobilization assay				Bioorg Med Chem 17: 6742-7 (2009) Article DOI: 10.1016/j.bmc.2009.07.058 BindingDB Entry DOI: 10.7270/Q2F47Q28
					More data for this Ligand-Target Pair
Urotensin-2 receptor (Homo sapiens (Human))	BDBM50304254 ((6S,9S,12S,15S,20aS)-9-((1H-indol-3-yl)methyl)-12-...) Show SMILES NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O |r| Show InChI InChI=1S/C42H50N8O8/c43-18-4-3-8-32-38(54)49-35(21-26-12-16-29(52)17-13-26)42(58)50-19-5-9-36(50)41(57)45-24-37(53)46-33(20-25-10-14-28(51)15-11-25)39(55)48-34(40(56)47-32)22-27-23-44-31-7-2-1-6-30(27)31/h1-2,6-7,10-17,23,32-36,44,51-52H,3-5,8-9,18-22,24,43H2,(H,45,57)(H,46,53)(H,47,56)(H,48,55)(H,49,54)/t32-,33-,34-,35-,36-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	12.6	n/a	n/a	n/a	n/a
PRISM Bio. Lab. Corporation Curated by ChEMBL					Assay Description Agonist activity at human GPR14 expressed in HEK293 cells by calcium mobilization assay				Bioorg Med Chem 17: 6742-7 (2009) Article DOI: 10.1016/j.bmc.2009.07.058 BindingDB Entry DOI: 10.7270/Q2F47Q28
					More data for this Ligand-Target Pair
Urotensin-2 receptor (Homo sapiens (Human))	BDBM50304259 ((6S,9S,12S,15S,20aS)-9,15-bis((1H-indol-3-yl)methy...) Show SMILES NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O |r| Show InChI InChI=1S/C38H47N9O7/c39-14-6-5-12-28-34(50)46-30(17-23-19-41-27-11-4-2-9-25(23)27)38(54)47-15-7-13-32(47)37(53)42-20-33(49)43-31(21-48)36(52)45-29(35(51)44-28)16-22-18-40-26-10-3-1-8-24(22)26/h1-4,8-11,18-19,28-32,40-41,48H,5-7,12-17,20-21,39H2,(H,42,53)(H,43,49)(H,44,51)(H,45,52)(H,46,50)/t28-,29-,30-,31-,32-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	16.7	n/a	n/a	n/a	n/a
PRISM Bio. Lab. Corporation Curated by ChEMBL					Assay Description Agonist activity at human GPR14 expressed in HEK293 cells by calcium mobilization assay				Bioorg Med Chem 17: 6742-7 (2009) Article DOI: 10.1016/j.bmc.2009.07.058 BindingDB Entry DOI: 10.7270/Q2F47Q28
					More data for this Ligand-Target Pair
Urotensin-2 receptor (Homo sapiens (Human))	BDBM50304256 ((6S,9S,12S,15S,20aS)-9-((1H-indol-3-yl)methyl)-12-...) Show SMILES NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O |r| Show InChI InChI=1S/C36H46N8O7/c37-15-7-6-13-26-32(47)43-28(17-22-9-2-1-3-10-22)36(51)44-16-8-14-30(44)35(50)39-20-31(46)40-29(21-45)34(49)42-27(33(48)41-26)18-23-19-38-25-12-5-4-11-24(23)25/h1-5,9-12,19,26-30,38,45H,6-8,13-18,20-21,37H2,(H,39,50)(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t26-,27-,28-,29-,30-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	10.1	n/a	n/a	n/a	n/a
PRISM Bio. Lab. Corporation Curated by ChEMBL					Assay Description Agonist activity at human GPR14 expressed in HEK293 cells by calcium mobilization assay				Bioorg Med Chem 17: 6742-7 (2009) Article DOI: 10.1016/j.bmc.2009.07.058 BindingDB Entry DOI: 10.7270/Q2F47Q28
					More data for this Ligand-Target Pair
Urotensin-2 receptor (Homo sapiens (Human))	BDBM50304257 ((6S,9S,12S,15S,20aS)-9-((1H-indol-3-yl)methyl)-12-...) Show SMILES NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O |r| Show InChI InChI=1S/C42H50N8O7/c43-19-7-6-13-32-38(53)49-35(22-26-9-2-1-3-10-26)42(57)50-20-8-14-36(50)41(56)45-25-37(52)46-33(21-27-15-17-29(51)18-16-27)39(54)48-34(40(55)47-32)23-28-24-44-31-12-5-4-11-30(28)31/h1-5,9-12,15-18,24,32-36,44,51H,6-8,13-14,19-23,25,43H2,(H,45,56)(H,46,52)(H,47,55)(H,48,54)(H,49,53)/t32-,33-,34-,35-,36-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	75.7	n/a	n/a	n/a	n/a
PRISM Bio. Lab. Corporation Curated by ChEMBL					Assay Description Agonist activity at human GPR14 expressed in HEK293 cells by calcium mobilization assay				Bioorg Med Chem 17: 6742-7 (2009) Article DOI: 10.1016/j.bmc.2009.07.058 BindingDB Entry DOI: 10.7270/Q2F47Q28
					More data for this Ligand-Target Pair
Urotensin-2 receptor (Homo sapiens (Human))	BDBM50304258 ((6S,9S,12S,15S,20aS)-9,15-bis((1H-indol-3-yl)methy...) Show SMILES NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O |r| Show InChI InChI=1S/C44H51N9O6/c45-19-9-8-17-34-40(55)52-37(23-29-25-47-33-16-7-5-14-31(29)33)44(59)53-20-10-18-38(53)43(58)48-26-39(54)49-35(21-27-11-2-1-3-12-27)41(56)51-36(42(57)50-34)22-28-24-46-32-15-6-4-13-30(28)32/h1-7,11-16,24-25,34-38,46-47H,8-10,17-23,26,45H2,(H,48,58)(H,49,54)(H,50,57)(H,51,56)(H,52,55)/t34-,35-,36-,37-,38-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	20.6	n/a	n/a	n/a	n/a
PRISM Bio. Lab. Corporation Curated by ChEMBL					Assay Description Agonist activity at human GPR14 expressed in HEK293 cells by calcium mobilization assay				Bioorg Med Chem 17: 6742-7 (2009) Article DOI: 10.1016/j.bmc.2009.07.058 BindingDB Entry DOI: 10.7270/Q2F47Q28
					More data for this Ligand-Target Pair
Urotensin-2 receptor (Homo sapiens (Human))	BDBM50304255 ((6S,9S,12S,15S,20aS)-9-((1H-indol-3-yl)methyl)-12-...) Show SMILES NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O |r| Show InChI InChI=1S/C42H50N8O6/c43-20-10-9-18-32-38(52)49-35(23-28-14-5-2-6-15-28)42(56)50-21-11-19-36(50)41(55)45-26-37(51)46-33(22-27-12-3-1-4-13-27)39(53)48-34(40(54)47-32)24-29-25-44-31-17-8-7-16-30(29)31/h1-8,12-17,25,32-36,44H,9-11,18-24,26,43H2,(H,45,55)(H,46,51)(H,47,54)(H,48,53)(H,49,52)/t32-,33-,34-,35-,36-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	13.2	n/a	n/a	n/a	n/a
PRISM Bio. Lab. Corporation Curated by ChEMBL					Assay Description Agonist activity at human GPR14 expressed in HEK293 cells by calcium mobilization assay				Bioorg Med Chem 17: 6742-7 (2009) Article DOI: 10.1016/j.bmc.2009.07.058 BindingDB Entry DOI: 10.7270/Q2F47Q28
					More data for this Ligand-Target Pair