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BDBM50336376 (S)-4-(2-(2-(4-chlorophenyl)-5,6-difluoro-1H-benzo[d]imidazol-1-yl)-2-cyclohexylacetamido)-3,5-difluorobenzoic acid::4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)-3,5-difluorobenzoic acid::CHEMBL1615154

SMILES: OC(=O)c1cc(F)c(NC(=O)[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)c(F)c1

InChI Key: InChIKey=MRVUTCGFXDGVGC-VWLOTQADSA-N

Data: 1 IC50  1 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 = 50336376   
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
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50336376
PNG
((S)-4-(2-(2-(4-chlorophenyl)-5,6-difluoro-1H-benzo...)
Show SMILES OC(=O)c1cc(F)c(NC(=O)[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)c(F)c1
Show InChI InChI=1S/C28H22ClF4N3O3/c29-17-8-6-15(7-9-17)26-34-22-12-18(30)19(31)13-23(22)36(26)25(14-4-2-1-3-5-14)27(37)35-24-20(32)10-16(28(38)39)11-21(24)33/h6-14,25H,1-5H2,(H,35,37)(H,38,39)/t25-/m0/s1
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PC cid
PC sid
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Similars

MMDB
PDB
Article
PubMed
n/an/an/an/a 1.40E+3n/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Agonist activity at Gal4-fused human FXR by luciferase reporter gene transactivation assay


Bioorg Med Chem Lett 21: 1134-40 (2011)

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


(Homo sapiens (human))
BDBM50336376
PNG
((S)-4-(2-(2-(4-chlorophenyl)-5,6-difluoro-1H-benzo...)
Show SMILES OC(=O)c1cc(F)c(NC(=O)[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)c(F)c1
Show InChI InChI=1S/C28H22ClF4N3O3/c29-17-8-6-15(7-9-17)26-34-22-12-18(30)19(31)13-23(22)36(26)25(14-4-2-1-3-5-14)27(37)35-24-20(32)10-16(28(38)39)11-21(24)33/h6-14,25H,1-5H2,(H,35,37)(H,38,39)/t25-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

MMDB
PDB
Article
PubMed
n/an/a 4n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radioligand from human FXR by scintillation proximity assay


Bioorg Med Chem Lett 21: 1134-40 (2011)

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