BDBM50544736 CHEMBL4647853

SMILES: CCC(=O)CNC(=O)C[C@H](CCC1CCCCC1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1

InChI Key: InChIKey=YYWOPNXJOZHZIU-QHCPKHFHSA-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 = 50544736   

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))	BDBM50544736 (CHEMBL4647853) Show SMILES CCC(=O)CNC(=O)C[C@H](CCC1CCCCC1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1 |r,wU:9.9,(82.42,-8.46,;81.08,-7.69,;79.75,-8.46,;79.75,-10,;78.42,-7.7,;77.08,-8.47,;75.75,-7.7,;75.75,-6.16,;74.42,-8.47,;73.08,-7.71,;73.08,-6.17,;74.41,-5.39,;74.41,-3.85,;75.74,-3.09,;75.74,-1.55,;74.41,-.78,;73.08,-1.55,;73.07,-3.09,;71.75,-8.48,;70.41,-7.71,;70.41,-6.17,;69.08,-8.48,;67.67,-7.86,;66.65,-9,;65.11,-8.85,;64.48,-7.45,;65.39,-6.2,;64.76,-4.79,;62.96,-7.28,;62.04,-8.53,;62.67,-9.94,;64.2,-10.11,;64.83,-11.51,;63.92,-12.76,;67.42,-10.34,;66.8,-11.74,;67.71,-12.98,;67.09,-14.39,;69.24,-12.81,;68.92,-10.01,)| Show InChI InChI=1S/C31H46N4O5/c1-6-24(36)19-32-29(37)17-23(16-15-22-11-8-7-9-12-22)33-31(38)25-18-26(35(34-25)20-21(2)3)30-27(39-4)13-10-14-28(30)40-5/h10,13-14,18,21-23H,6-9,11-12,15-17,19-20H2,1-5H3,(H,32,37)(H,33,38)/t23-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	172	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
Angiotensin II receptor (Homo sapiens (Human))	BDBM50544736 (CHEMBL4647853) Show SMILES CCC(=O)CNC(=O)C[C@H](CCC1CCCCC1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1 |r,wU:9.9,(82.42,-8.46,;81.08,-7.69,;79.75,-8.46,;79.75,-10,;78.42,-7.7,;77.08,-8.47,;75.75,-7.7,;75.75,-6.16,;74.42,-8.47,;73.08,-7.71,;73.08,-6.17,;74.41,-5.39,;74.41,-3.85,;75.74,-3.09,;75.74,-1.55,;74.41,-.78,;73.08,-1.55,;73.07,-3.09,;71.75,-8.48,;70.41,-7.71,;70.41,-6.17,;69.08,-8.48,;67.67,-7.86,;66.65,-9,;65.11,-8.85,;64.48,-7.45,;65.39,-6.2,;64.76,-4.79,;62.96,-7.28,;62.04,-8.53,;62.67,-9.94,;64.2,-10.11,;64.83,-11.51,;63.92,-12.76,;67.42,-10.34,;66.8,-11.74,;67.71,-12.98,;67.09,-14.39,;69.24,-12.81,;68.92,-10.01,)| Show InChI InChI=1S/C31H46N4O5/c1-6-24(36)19-32-29(37)17-23(16-15-22-11-8-7-9-12-22)33-31(38)25-18-26(35(34-25)20-21(2)3)30-27(39-4)13-10-14-28(30)40-5/h10,13-14,18,21-23H,6-9,11-12,15-17,19-20H2,1-5H3,(H,32,37)(H,33,38)/t23-/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))	BDBM50544736 (CHEMBL4647853) Show SMILES CCC(=O)CNC(=O)C[C@H](CCC1CCCCC1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1 |r,wU:9.9,(82.42,-8.46,;81.08,-7.69,;79.75,-8.46,;79.75,-10,;78.42,-7.7,;77.08,-8.47,;75.75,-7.7,;75.75,-6.16,;74.42,-8.47,;73.08,-7.71,;73.08,-6.17,;74.41,-5.39,;74.41,-3.85,;75.74,-3.09,;75.74,-1.55,;74.41,-.78,;73.08,-1.55,;73.07,-3.09,;71.75,-8.48,;70.41,-7.71,;70.41,-6.17,;69.08,-8.48,;67.67,-7.86,;66.65,-9,;65.11,-8.85,;64.48,-7.45,;65.39,-6.2,;64.76,-4.79,;62.96,-7.28,;62.04,-8.53,;62.67,-9.94,;64.2,-10.11,;64.83,-11.51,;63.92,-12.76,;67.42,-10.34,;66.8,-11.74,;67.71,-12.98,;67.09,-14.39,;69.24,-12.81,;68.92,-10.01,)| Show InChI InChI=1S/C31H46N4O5/c1-6-24(36)19-32-29(37)17-23(16-15-22-11-8-7-9-12-22)33-31(38)25-18-26(35(34-25)20-21(2)3)30-27(39-4)13-10-14-28(30)40-5/h10,13-14,18,21-23H,6-9,11-12,15-17,19-20H2,1-5H3,(H,32,37)(H,33,38)/t23-/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	182	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))	BDBM50544736 (CHEMBL4647853) Show SMILES CCC(=O)CNC(=O)C[C@H](CCC1CCCCC1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1 |r,wU:9.9,(82.42,-8.46,;81.08,-7.69,;79.75,-8.46,;79.75,-10,;78.42,-7.7,;77.08,-8.47,;75.75,-7.7,;75.75,-6.16,;74.42,-8.47,;73.08,-7.71,;73.08,-6.17,;74.41,-5.39,;74.41,-3.85,;75.74,-3.09,;75.74,-1.55,;74.41,-.78,;73.08,-1.55,;73.07,-3.09,;71.75,-8.48,;70.41,-7.71,;70.41,-6.17,;69.08,-8.48,;67.67,-7.86,;66.65,-9,;65.11,-8.85,;64.48,-7.45,;65.39,-6.2,;64.76,-4.79,;62.96,-7.28,;62.04,-8.53,;62.67,-9.94,;64.2,-10.11,;64.83,-11.51,;63.92,-12.76,;67.42,-10.34,;66.8,-11.74,;67.71,-12.98,;67.09,-14.39,;69.24,-12.81,;68.92,-10.01,)| Show InChI InChI=1S/C31H46N4O5/c1-6-24(36)19-32-29(37)17-23(16-15-22-11-8-7-9-12-22)33-31(38)25-18-26(35(34-25)20-21(2)3)30-27(39-4)13-10-14-28(30)40-5/h10,13-14,18,21-23H,6-9,11-12,15-17,19-20H2,1-5H3,(H,32,37)(H,33,38)/t23-/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	144	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))	BDBM50544736 (CHEMBL4647853) Show SMILES CCC(=O)CNC(=O)C[C@H](CCC1CCCCC1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1 |r,wU:9.9,(82.42,-8.46,;81.08,-7.69,;79.75,-8.46,;79.75,-10,;78.42,-7.7,;77.08,-8.47,;75.75,-7.7,;75.75,-6.16,;74.42,-8.47,;73.08,-7.71,;73.08,-6.17,;74.41,-5.39,;74.41,-3.85,;75.74,-3.09,;75.74,-1.55,;74.41,-.78,;73.08,-1.55,;73.07,-3.09,;71.75,-8.48,;70.41,-7.71,;70.41,-6.17,;69.08,-8.48,;67.67,-7.86,;66.65,-9,;65.11,-8.85,;64.48,-7.45,;65.39,-6.2,;64.76,-4.79,;62.96,-7.28,;62.04,-8.53,;62.67,-9.94,;64.2,-10.11,;64.83,-11.51,;63.92,-12.76,;67.42,-10.34,;66.8,-11.74,;67.71,-12.98,;67.09,-14.39,;69.24,-12.81,;68.92,-10.01,)| Show InChI InChI=1S/C31H46N4O5/c1-6-24(36)19-32-29(37)17-23(16-15-22-11-8-7-9-12-22)33-31(38)25-18-26(35(34-25)20-21(2)3)30-27(39-4)13-10-14-28(30)40-5/h10,13-14,18,21-23H,6-9,11-12,15-17,19-20H2,1-5H3,(H,32,37)(H,33,38)/t23-/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	246	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