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BDBM50544750 CHEMBL4633415

SMILES: COc1cccc(OC)c1-c1cc(nn1C1CCCCCC1)C(=O)N[C@@H](CCC1CCCCC1)CC(O)=O

InChI Key: InChIKey=WDBVNQIUPILMLV-QFIPXVFZSA-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 = 50544750   
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))
BDBM50544750
PNG
(CHEMBL4633415)
Show SMILES COc1cccc(OC)c1-c1cc(nn1C1CCCCCC1)C(=O)N[C@@H](CCC1CCCCC1)CC(O)=O |r,wU:25.28,(36.85,-26.08,;37.47,-27.49,;36.57,-28.74,;35.04,-28.58,;34.13,-29.82,;34.75,-31.23,;36.28,-31.39,;36.86,-32.8,;36,-34.05,;37.2,-30.14,;38.73,-30.3,;39.76,-29.15,;41.17,-29.77,;41.01,-31.3,;39.51,-31.63,;38.88,-33.03,;39.88,-34.19,;39.6,-35.71,;38.24,-36.43,;36.84,-35.81,;36.44,-34.33,;37.35,-33.09,;42.51,-29,;42.5,-27.46,;43.84,-29.77,;45.17,-29,;45.17,-27.46,;46.5,-26.68,;46.5,-25.14,;47.83,-24.37,;47.83,-22.84,;46.5,-22.06,;45.16,-22.83,;45.16,-24.38,;46.51,-29.76,;47.84,-28.99,;49.18,-29.76,;47.84,-27.45,)|
Show InChI InChI=1S/C30H43N3O5/c1-37-26-15-10-16-27(38-2)29(26)25-20-24(32-33(25)23-13-8-3-4-9-14-23)30(36)31-22(19-28(34)35)18-17-21-11-6-5-7-12-21/h10,15-16,20-23H,3-9,11-14,17-19H2,1-2H3,(H,31,36)(H,34,35)/t22-/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))
BDBM50544750
PNG
(CHEMBL4633415)
Show SMILES COc1cccc(OC)c1-c1cc(nn1C1CCCCCC1)C(=O)N[C@@H](CCC1CCCCC1)CC(O)=O |r,wU:25.28,(36.85,-26.08,;37.47,-27.49,;36.57,-28.74,;35.04,-28.58,;34.13,-29.82,;34.75,-31.23,;36.28,-31.39,;36.86,-32.8,;36,-34.05,;37.2,-30.14,;38.73,-30.3,;39.76,-29.15,;41.17,-29.77,;41.01,-31.3,;39.51,-31.63,;38.88,-33.03,;39.88,-34.19,;39.6,-35.71,;38.24,-36.43,;36.84,-35.81,;36.44,-34.33,;37.35,-33.09,;42.51,-29,;42.5,-27.46,;43.84,-29.77,;45.17,-29,;45.17,-27.46,;46.5,-26.68,;46.5,-25.14,;47.83,-24.37,;47.83,-22.84,;46.5,-22.06,;45.16,-22.83,;45.16,-24.38,;46.51,-29.76,;47.84,-28.99,;49.18,-29.76,;47.84,-27.45,)|
Show InChI InChI=1S/C30H43N3O5/c1-37-26-15-10-16-27(38-2)29(26)25-20-24(32-33(25)23-13-8-3-4-9-14-23)30(36)31-22(19-28(34)35)18-17-21-11-6-5-7-12-21/h10,15-16,20-23H,3-9,11-14,17-19H2,1-2H3,(H,31,36)(H,34,35)/t22-/m0/s1
PDB

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PC cid
PC sid
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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))
BDBM50544750
PNG
(CHEMBL4633415)
Show SMILES COc1cccc(OC)c1-c1cc(nn1C1CCCCCC1)C(=O)N[C@@H](CCC1CCCCC1)CC(O)=O |r,wU:25.28,(36.85,-26.08,;37.47,-27.49,;36.57,-28.74,;35.04,-28.58,;34.13,-29.82,;34.75,-31.23,;36.28,-31.39,;36.86,-32.8,;36,-34.05,;37.2,-30.14,;38.73,-30.3,;39.76,-29.15,;41.17,-29.77,;41.01,-31.3,;39.51,-31.63,;38.88,-33.03,;39.88,-34.19,;39.6,-35.71,;38.24,-36.43,;36.84,-35.81,;36.44,-34.33,;37.35,-33.09,;42.51,-29,;42.5,-27.46,;43.84,-29.77,;45.17,-29,;45.17,-27.46,;46.5,-26.68,;46.5,-25.14,;47.83,-24.37,;47.83,-22.84,;46.5,-22.06,;45.16,-22.83,;45.16,-24.38,;46.51,-29.76,;47.84,-28.99,;49.18,-29.76,;47.84,-27.45,)|
Show InChI InChI=1S/C30H43N3O5/c1-37-26-15-10-16-27(38-2)29(26)25-20-24(32-33(25)23-13-8-3-4-9-14-23)30(36)31-22(19-28(34)35)18-17-21-11-6-5-7-12-21/h10,15-16,20-23H,3-9,11-14,17-19H2,1-2H3,(H,31,36)(H,34,35)/t22-/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