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BDBM50355017 CHEMBL1835044

SMILES: CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2c(c[nH]c2c1)C(O)=O)-c1c(Cl)cccc1Cl

InChI Key: InChIKey=MUZVVRUJHSGOMN-UHFFFAOYSA-N

Data: 2 EC50

PDB links: 1 PDB ID matches this monomer.

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 = 50355017   
Target
(Institution)
LigandTarget
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
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50355017
PNG
(CHEMBL1835044)
Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2c(c[nH]c2c1)C(O)=O)-c1c(Cl)cccc1Cl |(3.55,-15.82,;3.24,-17.33,;1.78,-17.81,;4.39,-18.35,;5.89,-18.03,;6.67,-19.36,;5.64,-20.51,;4.23,-19.89,;2.9,-20.66,;1.57,-19.9,;.23,-20.67,;.24,-22.22,;-1.1,-23,;-2.43,-22.23,;-2.43,-20.68,;-1.1,-19.91,;-3.77,-22.99,;-3.76,-24.53,;-5.09,-25.3,;-6.43,-24.53,;-7.89,-25.01,;-8.8,-23.77,;-7.9,-22.52,;-6.43,-22.99,;-5.1,-22.22,;-8.37,-26.48,;-9.87,-26.8,;-7.34,-27.62,;5.97,-22.01,;7.43,-22.47,;8.56,-21.43,;7.76,-23.97,;6.62,-25.02,;5.15,-24.55,;4.82,-23.04,;3.36,-22.57,)|
Show InChI InChI=1S/C28H22Cl2N2O4/c1-15(2)27-21(26(32-36-27)25-22(29)4-3-5-23(25)30)14-35-18-9-6-16(7-10-18)17-8-11-19-20(28(33)34)13-31-24(19)12-17/h3-13,15,31H,14H2,1-2H3,(H,33,34)
PDB
MMDB

NCI pathway
Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
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Similars

AffyNet 
PDB
Article
PubMed
n/an/an/an/a 31n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human FXR LBD transfected in african green monkey CV1 cells after overnight incubation by luciferase reporter gene assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50355017
PNG
(CHEMBL1835044)
Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2c(c[nH]c2c1)C(O)=O)-c1c(Cl)cccc1Cl |(3.55,-15.82,;3.24,-17.33,;1.78,-17.81,;4.39,-18.35,;5.89,-18.03,;6.67,-19.36,;5.64,-20.51,;4.23,-19.89,;2.9,-20.66,;1.57,-19.9,;.23,-20.67,;.24,-22.22,;-1.1,-23,;-2.43,-22.23,;-2.43,-20.68,;-1.1,-19.91,;-3.77,-22.99,;-3.76,-24.53,;-5.09,-25.3,;-6.43,-24.53,;-7.89,-25.01,;-8.8,-23.77,;-7.9,-22.52,;-6.43,-22.99,;-5.1,-22.22,;-8.37,-26.48,;-9.87,-26.8,;-7.34,-27.62,;5.97,-22.01,;7.43,-22.47,;8.56,-21.43,;7.76,-23.97,;6.62,-25.02,;5.15,-24.55,;4.82,-23.04,;3.36,-22.57,)|
Show InChI InChI=1S/C28H22Cl2N2O4/c1-15(2)27-21(26(32-36-27)25-22(29)4-3-5-23(25)30)14-35-18-9-6-16(7-10-18)17-8-11-19-20(28(33)34)13-31-24(19)12-17/h3-13,15,31H,14H2,1-2H3,(H,33,34)
PDB
MMDB

NCI pathway
Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

AffyNet 
PDB
Article
PubMed
n/an/an/an/a 20n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human amino-terminal polyhistidine-tagged FXR alpha LBD (amino acids 237 to 472) assessed as cofactor peptide SRC-1 interaction w...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)