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BDBM50544730 CHEMBL4637936

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

InChI Key: InChIKey=NVRLLJYQEJFAMG-IBGZPJMESA-N

Data: 3 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 3 hits for monomerid = 50544730   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Apelin receptor


(Homo sapiens (Human))
BDBM50544730
PNG
(CHEMBL4637936)
Show SMILES COc1cccc(OC)c1-c1cc(nn1CC(C)C)C(=O)N[C@@H](CCc1ccccc1)C(O)=O |r,wU:22.24,(67.18,-24.44,;67.81,-25.85,;66.9,-27.09,;65.37,-26.93,;64.46,-28.18,;65.08,-29.59,;66.62,-29.75,;67.25,-31.16,;66.34,-32.4,;67.53,-28.5,;69.06,-28.65,;70.09,-27.5,;71.5,-28.13,;71.34,-29.66,;69.84,-29.98,;69.22,-31.39,;70.13,-32.63,;69.51,-34.04,;71.66,-32.46,;72.83,-27.36,;72.83,-25.82,;74.17,-28.12,;75.5,-27.35,;75.5,-25.81,;76.83,-25.04,;76.83,-23.5,;78.16,-22.73,;78.16,-21.2,;76.83,-20.42,;75.49,-21.19,;75.49,-22.74,;76.84,-28.12,;78.17,-27.35,;76.84,-29.66,)|
Show InChI InChI=1S/C26H31N3O5/c1-17(2)16-29-21(24-22(33-3)11-8-12-23(24)34-4)15-20(28-29)25(30)27-19(26(31)32)14-13-18-9-6-5-7-10-18/h5-12,15,17,19H,13-14,16H2,1-4H3,(H,27,30)(H,31,32)/t19-/m0/s1
PDB

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PC cid
PC sid
UniChem
PubMed
n/an/an/an/a>1.00E+4n/an/an/an/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))
BDBM50544730
PNG
(CHEMBL4637936)
Show SMILES COc1cccc(OC)c1-c1cc(nn1CC(C)C)C(=O)N[C@@H](CCc1ccccc1)C(O)=O |r,wU:22.24,(67.18,-24.44,;67.81,-25.85,;66.9,-27.09,;65.37,-26.93,;64.46,-28.18,;65.08,-29.59,;66.62,-29.75,;67.25,-31.16,;66.34,-32.4,;67.53,-28.5,;69.06,-28.65,;70.09,-27.5,;71.5,-28.13,;71.34,-29.66,;69.84,-29.98,;69.22,-31.39,;70.13,-32.63,;69.51,-34.04,;71.66,-32.46,;72.83,-27.36,;72.83,-25.82,;74.17,-28.12,;75.5,-27.35,;75.5,-25.81,;76.83,-25.04,;76.83,-23.5,;78.16,-22.73,;78.16,-21.2,;76.83,-20.42,;75.49,-21.19,;75.49,-22.74,;76.84,-28.12,;78.17,-27.35,;76.84,-29.66,)|
Show InChI InChI=1S/C26H31N3O5/c1-17(2)16-29-21(24-22(33-3)11-8-12-23(24)34-4)15-20(28-29)25(30)27-19(26(31)32)14-13-18-9-6-5-7-10-18/h5-12,15,17,19H,13-14,16H2,1-4H3,(H,27,30)(H,31,32)/t19-/m0/s1
PDB

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PC cid
PC sid
UniChem
PubMed
n/an/an/an/a>1.00E+4n/an/an/an/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))
BDBM50544730
PNG
(CHEMBL4637936)
Show SMILES COc1cccc(OC)c1-c1cc(nn1CC(C)C)C(=O)N[C@@H](CCc1ccccc1)C(O)=O |r,wU:22.24,(67.18,-24.44,;67.81,-25.85,;66.9,-27.09,;65.37,-26.93,;64.46,-28.18,;65.08,-29.59,;66.62,-29.75,;67.25,-31.16,;66.34,-32.4,;67.53,-28.5,;69.06,-28.65,;70.09,-27.5,;71.5,-28.13,;71.34,-29.66,;69.84,-29.98,;69.22,-31.39,;70.13,-32.63,;69.51,-34.04,;71.66,-32.46,;72.83,-27.36,;72.83,-25.82,;74.17,-28.12,;75.5,-27.35,;75.5,-25.81,;76.83,-25.04,;76.83,-23.5,;78.16,-22.73,;78.16,-21.2,;76.83,-20.42,;75.49,-21.19,;75.49,-22.74,;76.84,-28.12,;78.17,-27.35,;76.84,-29.66,)|
Show InChI InChI=1S/C26H31N3O5/c1-17(2)16-29-21(24-22(33-3)11-8-12-23(24)34-4)15-20(28-29)25(30)27-19(26(31)32)14-13-18-9-6-5-7-10-18/h5-12,15,17,19H,13-14,16H2,1-4H3,(H,27,30)(H,31,32)/t19-/m0/s1
PDB

Reactome pathway
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UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/an/an/a>1.00E+4n/an/an/an/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