BDBM50544733 CHEMBL4640390

SMILES: COc1cccc(OC)c1-c1cc(nn1CC(C)C)C(=O)N[C@@H](CCc1ccccc1)CC(=O)NC1CCC1

InChI Key: InChIKey=NCXHRJGXCGCKIB-DEOSSOPVSA-N

Data: 1 KI  4 EC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50544733   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Apelin receptor (Homo sapiens (Human))	BDBM50544733 (CHEMBL4640390) Show SMILES COc1cccc(OC)c1-c1cc(nn1CC(C)C)C(=O)N[C@@H](CCc1ccccc1)CC(=O)NC1CCC1 |r,wU:22.24,(36.61,-26.26,;37.24,-27.67,;36.34,-28.91,;34.81,-28.75,;33.9,-30,;34.52,-31.41,;36.05,-31.57,;36.68,-32.98,;35.77,-34.22,;36.96,-30.32,;38.5,-30.47,;39.53,-29.32,;40.93,-29.95,;40.78,-31.48,;39.27,-31.8,;38.65,-33.21,;39.56,-34.45,;38.95,-35.86,;41.09,-34.28,;42.27,-29.18,;42.26,-27.64,;43.6,-29.94,;44.93,-29.17,;44.93,-27.63,;46.26,-26.86,;46.26,-25.32,;47.59,-24.55,;47.59,-23.02,;46.26,-22.24,;44.93,-23.01,;44.92,-24.56,;46.27,-29.94,;47.6,-29.17,;47.6,-27.63,;48.94,-29.94,;50.27,-29.16,;51.76,-29.56,;52.16,-28.07,;50.67,-27.68,)| Show InChI InChI=1S/C31H40N4O4/c1-21(2)20-35-26(30-27(38-3)14-9-15-28(30)39-4)19-25(34-35)31(37)33-24(17-16-22-10-6-5-7-11-22)18-29(36)32-23-12-8-13-23/h5-7,9-11,14-15,19,21,23-24H,8,12-13,16-18,20H2,1-4H3,(H,32,36)(H,33,37)/t24-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	449	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
RTI International Curated by ChEMBL					Assay Description Displacement of [125I]-apelin-13 from human APJ receptor stably expressed in CHOK1 cell membrane measured after 2 hrs by topcount scintillation count...				Bioorg Med Chem 28: (2020)
					More data for this Ligand-Target Pair
Apelin receptor (Homo sapiens (Human))	BDBM50544733 (CHEMBL4640390) Show SMILES COc1cccc(OC)c1-c1cc(nn1CC(C)C)C(=O)N[C@@H](CCc1ccccc1)CC(=O)NC1CCC1 |r,wU:22.24,(36.61,-26.26,;37.24,-27.67,;36.34,-28.91,;34.81,-28.75,;33.9,-30,;34.52,-31.41,;36.05,-31.57,;36.68,-32.98,;35.77,-34.22,;36.96,-30.32,;38.5,-30.47,;39.53,-29.32,;40.93,-29.95,;40.78,-31.48,;39.27,-31.8,;38.65,-33.21,;39.56,-34.45,;38.95,-35.86,;41.09,-34.28,;42.27,-29.18,;42.26,-27.64,;43.6,-29.94,;44.93,-29.17,;44.93,-27.63,;46.26,-26.86,;46.26,-25.32,;47.59,-24.55,;47.59,-23.02,;46.26,-22.24,;44.93,-23.01,;44.92,-24.56,;46.27,-29.94,;47.6,-29.17,;47.6,-27.63,;48.94,-29.94,;50.27,-29.16,;51.76,-29.56,;52.16,-28.07,;50.67,-27.68,)| Show InChI InChI=1S/C31H40N4O4/c1-21(2)20-35-26(30-27(38-3)14-9-15-28(30)39-4)19-25(34-35)31(37)33-24(17-16-22-10-6-5-7-11-22)18-29(36)32-23-12-8-13-23/h5-7,9-11,14-15,19,21,23-24H,8,12-13,16-18,20H2,1-4H3,(H,32,36)(H,33,37)/t24-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	n/a	n/a	3.11E+3	n/a	n/a	n/a	n/a
RTI International Curated by ChEMBL					Assay Description Agonist activity at human APJ receptor stably expressed in CHOK1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by ...				Bioorg Med Chem 28: (2020)
					More data for this Ligand-Target Pair
Angiotensin II receptor (Homo sapiens (Human))	BDBM50544733 (CHEMBL4640390) Show SMILES COc1cccc(OC)c1-c1cc(nn1CC(C)C)C(=O)N[C@@H](CCc1ccccc1)CC(=O)NC1CCC1 |r,wU:22.24,(36.61,-26.26,;37.24,-27.67,;36.34,-28.91,;34.81,-28.75,;33.9,-30,;34.52,-31.41,;36.05,-31.57,;36.68,-32.98,;35.77,-34.22,;36.96,-30.32,;38.5,-30.47,;39.53,-29.32,;40.93,-29.95,;40.78,-31.48,;39.27,-31.8,;38.65,-33.21,;39.56,-34.45,;38.95,-35.86,;41.09,-34.28,;42.27,-29.18,;42.26,-27.64,;43.6,-29.94,;44.93,-29.17,;44.93,-27.63,;46.26,-26.86,;46.26,-25.32,;47.59,-24.55,;47.59,-23.02,;46.26,-22.24,;44.93,-23.01,;44.92,-24.56,;46.27,-29.94,;47.6,-29.17,;47.6,-27.63,;48.94,-29.94,;50.27,-29.16,;51.76,-29.56,;52.16,-28.07,;50.67,-27.68,)| Show InChI InChI=1S/C31H40N4O4/c1-21(2)20-35-26(30-27(38-3)14-9-15-28(30)39-4)19-25(34-35)31(37)33-24(17-16-22-10-6-5-7-11-22)18-29(36)32-23-12-8-13-23/h5-7,9-11,14-15,19,21,23-24H,8,12-13,16-18,20H2,1-4H3,(H,32,36)(H,33,37)/t24-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a
RTI International Curated by ChEMBL					Assay Description Agonist activity at human AGTR1 stably expressed in CHO cells assessed as increase in intracellular calcium mobilization measured at 1 sec intervals ...				Bioorg Med Chem 28: (2020)
					More data for this Ligand-Target Pair
Apelin receptor (Homo sapiens (Human))	BDBM50544733 (CHEMBL4640390) Show SMILES COc1cccc(OC)c1-c1cc(nn1CC(C)C)C(=O)N[C@@H](CCc1ccccc1)CC(=O)NC1CCC1 |r,wU:22.24,(36.61,-26.26,;37.24,-27.67,;36.34,-28.91,;34.81,-28.75,;33.9,-30,;34.52,-31.41,;36.05,-31.57,;36.68,-32.98,;35.77,-34.22,;36.96,-30.32,;38.5,-30.47,;39.53,-29.32,;40.93,-29.95,;40.78,-31.48,;39.27,-31.8,;38.65,-33.21,;39.56,-34.45,;38.95,-35.86,;41.09,-34.28,;42.27,-29.18,;42.26,-27.64,;43.6,-29.94,;44.93,-29.17,;44.93,-27.63,;46.26,-26.86,;46.26,-25.32,;47.59,-24.55,;47.59,-23.02,;46.26,-22.24,;44.93,-23.01,;44.92,-24.56,;46.27,-29.94,;47.6,-29.17,;47.6,-27.63,;48.94,-29.94,;50.27,-29.16,;51.76,-29.56,;52.16,-28.07,;50.67,-27.68,)| Show InChI InChI=1S/C31H40N4O4/c1-21(2)20-35-26(30-27(38-3)14-9-15-28(30)39-4)19-25(34-35)31(37)33-24(17-16-22-10-6-5-7-11-22)18-29(36)32-23-12-8-13-23/h5-7,9-11,14-15,19,21,23-24H,8,12-13,16-18,20H2,1-4H3,(H,32,36)(H,33,37)/t24-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	n/a	n/a	83	n/a	n/a	n/a	n/a
RTI International Curated by ChEMBL					Assay Description Agonist activity at human APJ receptor stably expressed in CHO cells co-expressing Galphaq16 assessed as increase in intracellular calcium mobilizati...				Bioorg Med Chem 28: (2020)
					More data for this Ligand-Target Pair
Apelin receptor (Homo sapiens (Human))	BDBM50544733 (CHEMBL4640390) Show SMILES COc1cccc(OC)c1-c1cc(nn1CC(C)C)C(=O)N[C@@H](CCc1ccccc1)CC(=O)NC1CCC1 |r,wU:22.24,(36.61,-26.26,;37.24,-27.67,;36.34,-28.91,;34.81,-28.75,;33.9,-30,;34.52,-31.41,;36.05,-31.57,;36.68,-32.98,;35.77,-34.22,;36.96,-30.32,;38.5,-30.47,;39.53,-29.32,;40.93,-29.95,;40.78,-31.48,;39.27,-31.8,;38.65,-33.21,;39.56,-34.45,;38.95,-35.86,;41.09,-34.28,;42.27,-29.18,;42.26,-27.64,;43.6,-29.94,;44.93,-29.17,;44.93,-27.63,;46.26,-26.86,;46.26,-25.32,;47.59,-24.55,;47.59,-23.02,;46.26,-22.24,;44.93,-23.01,;44.92,-24.56,;46.27,-29.94,;47.6,-29.17,;47.6,-27.63,;48.94,-29.94,;50.27,-29.16,;51.76,-29.56,;52.16,-28.07,;50.67,-27.68,)| Show InChI InChI=1S/C31H40N4O4/c1-21(2)20-35-26(30-27(38-3)14-9-15-28(30)39-4)19-25(34-35)31(37)33-24(17-16-22-10-6-5-7-11-22)18-29(36)32-23-12-8-13-23/h5-7,9-11,14-15,19,21,23-24H,8,12-13,16-18,20H2,1-4H3,(H,32,36)(H,33,37)/t24-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a
RTI International Curated by ChEMBL					Assay Description Agonist activity at human APJ receptor stably expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 ...				Bioorg Med Chem 28: (2020)
					More data for this Ligand-Target Pair