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BDBM50506019 CHEMBL4473347

SMILES: CCC[C@@H](NC(=O)c1ccc(c(c1)C(O)=O)-c1c(Cl)cccc1-c1nc2cc(OC)ccc2[nH]1)c1ccccc1

InChI Key: InChIKey=VXGFXZQNRXSRRQ-AREMUKBSSA-N

Data: 2 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 2 hits for monomerid = 50506019   
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))
BDBM50506019
PNG
(CHEMBL4473347)
Show SMILES CCC[C@@H](NC(=O)c1ccc(c(c1)C(O)=O)-c1c(Cl)cccc1-c1nc2cc(OC)ccc2[nH]1)c1ccccc1 |r,wD:3.37,(50.15,-45.98,;51.48,-45.21,;52.81,-45.98,;54.15,-45.21,;55.49,-45.97,;56.82,-45.2,;56.82,-43.66,;58.16,-45.97,;58.16,-47.52,;59.5,-48.28,;60.83,-47.51,;60.83,-45.97,;59.49,-45.2,;62.16,-45.2,;62.16,-43.66,;63.49,-45.97,;62.15,-48.28,;63.48,-47.51,;64.24,-46.17,;64.82,-48.28,;64.82,-49.83,;63.48,-50.6,;62.15,-49.83,;60.82,-50.6,;60.66,-52.13,;59.15,-52.45,;58.38,-53.78,;56.85,-53.78,;56.09,-55.11,;54.55,-55.11,;56.07,-52.44,;56.85,-51.12,;58.39,-51.12,;59.42,-49.98,;54.15,-43.67,;55.48,-42.9,;55.48,-41.36,;54.14,-40.59,;52.8,-41.37,;52.81,-42.9,)|
Show InChI InChI=1S/C32H28ClN3O4/c1-3-8-26(19-9-5-4-6-10-19)36-31(37)20-13-15-22(24(17-20)32(38)39)29-23(11-7-12-25(29)33)30-34-27-16-14-21(40-2)18-28(27)35-30/h4-7,9-18,26H,3,8H2,1-2H3,(H,34,35)(H,36,37)(H,38,39)/t26-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 0.0620n/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Agonist activity at human APJ-R expressed in HEK293 cells assessed as inhibition of forskolin- stimulated cAMP accumulation incubated for 30 mins by ...


J Med Chem 62: 10456-10465 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01513
More data for this
Ligand-Target Pair
Apelin receptor


(Rattus norvegicus)
BDBM50506019
PNG
(CHEMBL4473347)
Show SMILES CCC[C@@H](NC(=O)c1ccc(c(c1)C(O)=O)-c1c(Cl)cccc1-c1nc2cc(OC)ccc2[nH]1)c1ccccc1 |r,wD:3.37,(50.15,-45.98,;51.48,-45.21,;52.81,-45.98,;54.15,-45.21,;55.49,-45.97,;56.82,-45.2,;56.82,-43.66,;58.16,-45.97,;58.16,-47.52,;59.5,-48.28,;60.83,-47.51,;60.83,-45.97,;59.49,-45.2,;62.16,-45.2,;62.16,-43.66,;63.49,-45.97,;62.15,-48.28,;63.48,-47.51,;64.24,-46.17,;64.82,-48.28,;64.82,-49.83,;63.48,-50.6,;62.15,-49.83,;60.82,-50.6,;60.66,-52.13,;59.15,-52.45,;58.38,-53.78,;56.85,-53.78,;56.09,-55.11,;54.55,-55.11,;56.07,-52.44,;56.85,-51.12,;58.39,-51.12,;59.42,-49.98,;54.15,-43.67,;55.48,-42.9,;55.48,-41.36,;54.14,-40.59,;52.8,-41.37,;52.81,-42.9,)|
Show InChI InChI=1S/C32H28ClN3O4/c1-3-8-26(19-9-5-4-6-10-19)36-31(37)20-13-15-22(24(17-20)32(38)39)29-23(11-7-12-25(29)33)30-34-27-16-14-21(40-2)18-28(27)35-30/h4-7,9-18,26H,3,8H2,1-2H3,(H,34,35)(H,36,37)(H,38,39)/t26-/m1/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 0.120n/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Agonist activity at rat APJ-R expressed in HEK293 cells assessed as inhibition of forskolin- stimulated cAMP accumulation incubated for 30 mins by HT...


J Med Chem 62: 10456-10465 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01513
More data for this
Ligand-Target Pair