Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Apelin receptor' and Ligand = 'BDBM50172372'   

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
Apelin receptor (Homo sapiens (Human))	BDBM50172372 (CHEMBL3809136) Show SMILES CSCCC(NC(=O)C(CS)NC(=O)C(C)NC(=O)C(CCCNC(N)=N)NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NC(CCCNC(N)=N)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(O)=O Show InChI InChI=1S/C72H112N22O17S2/c1-38(2)31-47(87-65(105)52-19-12-27-92(52)67(107)46(24-30-113-6)85-64(104)51(36-112)90-57(97)40(5)81-58(98)43(17-10-25-78-71(73)74)83-59(99)45-22-23-55(96)82-45)61(101)86-48(33-42-34-77-37-80-42)62(102)89-50(35-95)63(103)84-44(18-11-26-79-72(75)76)60(100)91-56(39(3)4)69(109)93-28-13-20-53(93)66(106)88-49(32-41-15-8-7-9-16-41)68(108)94-29-14-21-54(94)70(110)111/h7-9,15-16,34,37-40,43-54,56,95,112H,10-14,17-33,35-36H2,1-6H3,(H,77,80)(H,81,98)(H,82,96)(H,83,99)(H,84,103)(H,85,104)(H,86,101)(H,87,105)(H,88,106)(H,89,102)(H,90,97)(H,91,100)(H,110,111)(H4,73,74,78)(H4,75,76,79)/t40-,43-,44-,45?,46-,47-,48-,49-,50-,51-,52-,53-,54?,56-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ de Sherbrooke Curated by ChEMBL					Assay Description Displacement of [125I]-Apelin-13[Glp65, Nle75, Tyr77] from YFP epitope-tagged human APJ expressed in HEK-293 cells after 1 hr by gamma counting metho...				J Med Chem 59: 2962-72 (2016) Article DOI: 10.1021/acs.jmedchem.5b01549 BindingDB Entry DOI: 10.7270/Q23N258H
					More data for this Ligand-Target Pair
Apelin receptor (Homo sapiens (Human))	BDBM50172372 (CHEMBL3809136) Show SMILES CSCCC(NC(=O)C(CS)NC(=O)C(C)NC(=O)C(CCCNC(N)=N)NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NC(CCCNC(N)=N)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(O)=O Show InChI InChI=1S/C72H112N22O17S2/c1-38(2)31-47(87-65(105)52-19-12-27-92(52)67(107)46(24-30-113-6)85-64(104)51(36-112)90-57(97)40(5)81-58(98)43(17-10-25-78-71(73)74)83-59(99)45-22-23-55(96)82-45)61(101)86-48(33-42-34-77-37-80-42)62(102)89-50(35-95)63(103)84-44(18-11-26-79-72(75)76)60(100)91-56(39(3)4)69(109)93-28-13-20-53(93)66(106)88-49(32-41-15-8-7-9-16-41)68(108)94-29-14-21-54(94)70(110)111/h7-9,15-16,34,37-40,43-54,56,95,112H,10-14,17-33,35-36H2,1-6H3,(H,77,80)(H,81,98)(H,82,96)(H,83,99)(H,84,103)(H,85,104)(H,86,101)(H,87,105)(H,88,106)(H,89,102)(H,90,97)(H,91,100)(H,110,111)(H4,73,74,78)(H4,75,76,79)/t40-,43-,44-,45?,46-,47-,48-,49-,50-,51-,52-,53-,54?,56-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	338	n/a	n/a	n/a	n/a
Universit£ de Sherbrooke Curated by ChEMBL					Assay Description Agonist activity at human APJ receptor expressed in HEK-293 cells assessed as beta-arrestin2 recruitment after 30 mins by BRET assay				J Med Chem 59: 2962-72 (2016) Article DOI: 10.1021/acs.jmedchem.5b01549 BindingDB Entry DOI: 10.7270/Q23N258H
					More data for this Ligand-Target Pair
Apelin receptor (Homo sapiens (Human))	BDBM50172372 (CHEMBL3809136) Show SMILES CSCCC(NC(=O)C(CS)NC(=O)C(C)NC(=O)C(CCCNC(N)=N)NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NC(CCCNC(N)=N)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(O)=O Show InChI InChI=1S/C72H112N22O17S2/c1-38(2)31-47(87-65(105)52-19-12-27-92(52)67(107)46(24-30-113-6)85-64(104)51(36-112)90-57(97)40(5)81-58(98)43(17-10-25-78-71(73)74)83-59(99)45-22-23-55(96)82-45)61(101)86-48(33-42-34-77-37-80-42)62(102)89-50(35-95)63(103)84-44(18-11-26-79-72(75)76)60(100)91-56(39(3)4)69(109)93-28-13-20-53(93)66(106)88-49(32-41-15-8-7-9-16-41)68(108)94-29-14-21-54(94)70(110)111/h7-9,15-16,34,37-40,43-54,56,95,112H,10-14,17-33,35-36H2,1-6H3,(H,77,80)(H,81,98)(H,82,96)(H,83,99)(H,84,103)(H,85,104)(H,86,101)(H,87,105)(H,88,106)(H,89,102)(H,90,97)(H,91,100)(H,110,111)(H4,73,74,78)(H4,75,76,79)/t40-,43-,44-,45?,46-,47-,48-,49-,50-,51-,52-,53-,54?,56-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	14	n/a	n/a	n/a	n/a
Universit£ de Sherbrooke Curated by ChEMBL					Assay Description Agonist activity at human APJ receptor expressed in HEK-293 cells assessed as dissociation of G-alpha-i1 protein after 5 mins by BRET assay				J Med Chem 59: 2962-72 (2016) Article DOI: 10.1021/acs.jmedchem.5b01549 BindingDB Entry DOI: 10.7270/Q23N258H
					More data for this Ligand-Target Pair