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PDB code 3OOF

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 2 hits Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Bile acid receptor FXR

  (227/229 > 99%)
(Homo sapiens (human))
BDBM50336386
PNG
((S)-4-(2-(2-(4-chlorophenyl)-5,6-difluoro-1H-benzo...)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C28H24ClF2N3O3/c29-19-10-6-17(7-11-19)26-33-23-14-21(30)22(31)15-24(23)34(26)25(16-4-2-1-3-5-16)27(35)32-20-12-8-18(9-13-20)28(36)37/h6-16,25H,1-5H2,(H,32,35)(H,36,37)/t25-/m0/s1
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PC sid
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Similars

MMDB
PDB
Article
PubMed
n/an/a 50n/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)
Bile acid receptor FXR

  (227/229 > 99%)
(Homo sapiens (human))
BDBM50336386
PNG
((S)-4-(2-(2-(4-chlorophenyl)-5,6-difluoro-1H-benzo...)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C28H24ClF2N3O3/c29-19-10-6-17(7-11-19)26-33-23-14-21(30)22(31)15-24(23)34(26)25(16-4-2-1-3-5-16)27(35)32-20-12-8-18(9-13-20)28(36)37/h6-16,25H,1-5H2,(H,32,35)(H,36,37)/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/an/an/a 2.50E+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)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output