Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Relaxin-3 receptor 2' and Ligand = 'BDBM50534447'   

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
Relaxin-3 receptor 2 (Homo sapiens (Human))	BDBM50534447 (CHEMBL4582266) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCSSCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r| Show InChI InChI=1S/C93H142N28O24S2/c1-9-49(5)73-87(141)113-60(30-21-35-102-93(98)99)79(133)112-62(32-37-147-146-36-31-61(81(135)114-63(83(137)119-73)38-53-22-13-11-14-23-53)111-78(132)58(28-19-33-100-91(94)95)108-71(129)44-106-76(130)66(45-122)107-52(8)126)82(136)118-72(48(3)4)86(140)120-74(50(6)10-2)88(142)115-64(39-54-24-15-12-16-25-54)84(138)121-75(51(7)125)89(143)117-67(46-123)77(131)105-42-69(127)104-43-70(128)109-68(47-124)85(139)110-59(29-20-34-101-92(96)97)80(134)116-65(90(144)145)40-55-41-103-57-27-18-17-26-56(55)57/h11-18,22-27,41,48-51,58-68,72-75,103,122-125H,9-10,19-21,28-40,42-47H2,1-8H3,(H,104,127)(H,105,131)(H,106,130)(H,107,126)(H,108,129)(H,109,128)(H,110,139)(H,111,132)(H,112,133)(H,113,141)(H,114,135)(H,115,142)(H,116,134)(H,117,143)(H,118,136)(H,119,137)(H,120,140)(H,121,138)(H,144,145)(H4,94,95,100)(H4,96,97,101)(H4,98,99,102)/t49-,50-,51+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,72-,73-,74-,75-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	<1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kobe Gakuin University Curated by ChEMBL					Assay Description Displacement of Eu-INSL5 from human RXFP4 receptor expressed in CHOK1 cells by time-resolved fluorescent whole cell binding assay				J Med Chem 59: 7445-56 (2016) Article DOI: 10.1021/acs.jmedchem.6b00265 BindingDB Entry DOI: 10.7270/Q2CZ3BNG
					More data for this Ligand-Target Pair
Relaxin-3 receptor 2 (Homo sapiens (Human))	BDBM50534447 (CHEMBL4582266) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCSSCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r| Show InChI InChI=1S/C93H142N28O24S2/c1-9-49(5)73-87(141)113-60(30-21-35-102-93(98)99)79(133)112-62(32-37-147-146-36-31-61(81(135)114-63(83(137)119-73)38-53-22-13-11-14-23-53)111-78(132)58(28-19-33-100-91(94)95)108-71(129)44-106-76(130)66(45-122)107-52(8)126)82(136)118-72(48(3)4)86(140)120-74(50(6)10-2)88(142)115-64(39-54-24-15-12-16-25-54)84(138)121-75(51(7)125)89(143)117-67(46-123)77(131)105-42-69(127)104-43-70(128)109-68(47-124)85(139)110-59(29-20-34-101-92(96)97)80(134)116-65(90(144)145)40-55-41-103-57-27-18-17-26-56(55)57/h11-18,22-27,41,48-51,58-68,72-75,103,122-125H,9-10,19-21,28-40,42-47H2,1-8H3,(H,104,127)(H,105,131)(H,106,130)(H,107,126)(H,108,129)(H,109,128)(H,110,139)(H,111,132)(H,112,133)(H,113,141)(H,114,135)(H,115,142)(H,116,134)(H,117,143)(H,118,136)(H,119,137)(H,120,140)(H,121,138)(H,144,145)(H4,94,95,100)(H4,96,97,101)(H4,98,99,102)/t49-,50-,51+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,72-,73-,74-,75-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	3.72E+3	n/a	n/a	n/a	n/a
Kobe Gakuin University Curated by ChEMBL					Assay Description Agonist activity at human RXFP4 receptor expressed in CHOK1 cells cotransfected with beta-galactosidase assessed as inhibition of forskolin-stimulate...				J Med Chem 59: 7445-56 (2016) Article DOI: 10.1021/acs.jmedchem.6b00265 BindingDB Entry DOI: 10.7270/Q2CZ3BNG
					More data for this Ligand-Target Pair