BDBM50544749 CHEMBL4640653

SMILES: COC(=O)CN(C)C(=O)[C@H](CCc1ccccc1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1

InChI Key: InChIKey=NDCHJRYZZHZGFB-QFIPXVFZSA-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 = 50544749   

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))	BDBM50544749 (CHEMBL4640653) Show SMILES COC(=O)CN(C)C(=O)[C@H](CCc1ccccc1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1 |r,wU:9.9,(52.52,-48.16,;51.18,-48.93,;49.85,-48.16,;49.85,-46.62,;48.52,-48.94,;47.18,-48.17,;47.18,-46.63,;45.85,-48.94,;45.85,-50.48,;44.51,-48.17,;44.51,-46.63,;45.84,-45.86,;45.84,-44.32,;47.17,-43.55,;47.17,-42.02,;45.84,-41.24,;44.51,-42.01,;44.5,-43.56,;43.18,-48.95,;41.85,-48.18,;41.84,-46.64,;40.51,-48.95,;39.11,-48.33,;38.08,-49.47,;36.54,-49.32,;35.92,-47.91,;36.82,-46.67,;36.19,-45.26,;34.39,-47.75,;33.48,-49,;34.1,-50.41,;35.63,-50.57,;36.26,-51.98,;35.35,-53.22,;38.85,-50.8,;38.23,-52.21,;39.14,-53.45,;38.53,-54.86,;40.67,-53.28,;40.36,-50.48,)| Show InChI InChI=1S/C30H38N4O6/c1-20(2)18-34-24(28-25(38-4)13-10-14-26(28)39-5)17-23(32-34)29(36)31-22(16-15-21-11-8-7-9-12-21)30(37)33(3)19-27(35)40-6/h7-14,17,20,22H,15-16,18-19H2,1-6H3,(H,31,36)/t22-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	134	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))	BDBM50544749 (CHEMBL4640653) Show SMILES COC(=O)CN(C)C(=O)[C@H](CCc1ccccc1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1 |r,wU:9.9,(52.52,-48.16,;51.18,-48.93,;49.85,-48.16,;49.85,-46.62,;48.52,-48.94,;47.18,-48.17,;47.18,-46.63,;45.85,-48.94,;45.85,-50.48,;44.51,-48.17,;44.51,-46.63,;45.84,-45.86,;45.84,-44.32,;47.17,-43.55,;47.17,-42.02,;45.84,-41.24,;44.51,-42.01,;44.5,-43.56,;43.18,-48.95,;41.85,-48.18,;41.84,-46.64,;40.51,-48.95,;39.11,-48.33,;38.08,-49.47,;36.54,-49.32,;35.92,-47.91,;36.82,-46.67,;36.19,-45.26,;34.39,-47.75,;33.48,-49,;34.1,-50.41,;35.63,-50.57,;36.26,-51.98,;35.35,-53.22,;38.85,-50.8,;38.23,-52.21,;39.14,-53.45,;38.53,-54.86,;40.67,-53.28,;40.36,-50.48,)| Show InChI InChI=1S/C30H38N4O6/c1-20(2)18-34-24(28-25(38-4)13-10-14-26(28)39-5)17-23(32-34)29(36)31-22(16-15-21-11-8-7-9-12-21)30(37)33(3)19-27(35)40-6/h7-14,17,20,22H,15-16,18-19H2,1-6H3,(H,31,36)/t22-/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	266	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
Apelin receptor (Homo sapiens (Human))	BDBM50544749 (CHEMBL4640653) Show SMILES COC(=O)CN(C)C(=O)[C@H](CCc1ccccc1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1 |r,wU:9.9,(52.52,-48.16,;51.18,-48.93,;49.85,-48.16,;49.85,-46.62,;48.52,-48.94,;47.18,-48.17,;47.18,-46.63,;45.85,-48.94,;45.85,-50.48,;44.51,-48.17,;44.51,-46.63,;45.84,-45.86,;45.84,-44.32,;47.17,-43.55,;47.17,-42.02,;45.84,-41.24,;44.51,-42.01,;44.5,-43.56,;43.18,-48.95,;41.85,-48.18,;41.84,-46.64,;40.51,-48.95,;39.11,-48.33,;38.08,-49.47,;36.54,-49.32,;35.92,-47.91,;36.82,-46.67,;36.19,-45.26,;34.39,-47.75,;33.48,-49,;34.1,-50.41,;35.63,-50.57,;36.26,-51.98,;35.35,-53.22,;38.85,-50.8,;38.23,-52.21,;39.14,-53.45,;38.53,-54.86,;40.67,-53.28,;40.36,-50.48,)| Show InChI InChI=1S/C30H38N4O6/c1-20(2)18-34-24(28-25(38-4)13-10-14-26(28)39-5)17-23(32-34)29(36)31-22(16-15-21-11-8-7-9-12-21)30(37)33(3)19-27(35)40-6/h7-14,17,20,22H,15-16,18-19H2,1-6H3,(H,31,36)/t22-/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	207	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
Apelin receptor (Homo sapiens (Human))	BDBM50544749 (CHEMBL4640653) Show SMILES COC(=O)CN(C)C(=O)[C@H](CCc1ccccc1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1 |r,wU:9.9,(52.52,-48.16,;51.18,-48.93,;49.85,-48.16,;49.85,-46.62,;48.52,-48.94,;47.18,-48.17,;47.18,-46.63,;45.85,-48.94,;45.85,-50.48,;44.51,-48.17,;44.51,-46.63,;45.84,-45.86,;45.84,-44.32,;47.17,-43.55,;47.17,-42.02,;45.84,-41.24,;44.51,-42.01,;44.5,-43.56,;43.18,-48.95,;41.85,-48.18,;41.84,-46.64,;40.51,-48.95,;39.11,-48.33,;38.08,-49.47,;36.54,-49.32,;35.92,-47.91,;36.82,-46.67,;36.19,-45.26,;34.39,-47.75,;33.48,-49,;34.1,-50.41,;35.63,-50.57,;36.26,-51.98,;35.35,-53.22,;38.85,-50.8,;38.23,-52.21,;39.14,-53.45,;38.53,-54.86,;40.67,-53.28,;40.36,-50.48,)| Show InChI InChI=1S/C30H38N4O6/c1-20(2)18-34-24(28-25(38-4)13-10-14-26(28)39-5)17-23(32-34)29(36)31-22(16-15-21-11-8-7-9-12-21)30(37)33(3)19-27(35)40-6/h7-14,17,20,22H,15-16,18-19H2,1-6H3,(H,31,36)/t22-/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	27	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
Angiotensin II receptor (Homo sapiens (Human))	BDBM50544749 (CHEMBL4640653) Show SMILES COC(=O)CN(C)C(=O)[C@H](CCc1ccccc1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1 |r,wU:9.9,(52.52,-48.16,;51.18,-48.93,;49.85,-48.16,;49.85,-46.62,;48.52,-48.94,;47.18,-48.17,;47.18,-46.63,;45.85,-48.94,;45.85,-50.48,;44.51,-48.17,;44.51,-46.63,;45.84,-45.86,;45.84,-44.32,;47.17,-43.55,;47.17,-42.02,;45.84,-41.24,;44.51,-42.01,;44.5,-43.56,;43.18,-48.95,;41.85,-48.18,;41.84,-46.64,;40.51,-48.95,;39.11,-48.33,;38.08,-49.47,;36.54,-49.32,;35.92,-47.91,;36.82,-46.67,;36.19,-45.26,;34.39,-47.75,;33.48,-49,;34.1,-50.41,;35.63,-50.57,;36.26,-51.98,;35.35,-53.22,;38.85,-50.8,;38.23,-52.21,;39.14,-53.45,;38.53,-54.86,;40.67,-53.28,;40.36,-50.48,)| Show InChI InChI=1S/C30H38N4O6/c1-20(2)18-34-24(28-25(38-4)13-10-14-26(28)39-5)17-23(32-34)29(36)31-22(16-15-21-11-8-7-9-12-21)30(37)33(3)19-27(35)40-6/h7-14,17,20,22H,15-16,18-19H2,1-6H3,(H,31,36)/t22-/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