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PDB code 3OLF

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))
BDBM50336383
PNG
((S)-4-(2-(2-(4-chlorophenyl)-5,6-difluoro-1H-benzo...)
Show SMILES Cc1cc(ccc1NC(=O)[C@H](C1CCCCC1)n1c(nc2cc(F)c(F)cc12)-c1ccc(Cl)cc1)C(O)=O
Show InChI InChI=1S/C29H26ClF2N3O3/c1-16-13-19(29(37)38)9-12-23(16)34-28(36)26(17-5-3-2-4-6-17)35-25-15-22(32)21(31)14-24(25)33-27(35)18-7-10-20(30)11-8-18/h7-15,17,26H,2-6H2,1H3,(H,34,36)(H,37,38)/t26-/m0/s1
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PC sid
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Similars

MMDB
PDB
Article
PubMed
n/an/a 20n/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))
BDBM50336383
PNG
((S)-4-(2-(2-(4-chlorophenyl)-5,6-difluoro-1H-benzo...)
Show SMILES Cc1cc(ccc1NC(=O)[C@H](C1CCCCC1)n1c(nc2cc(F)c(F)cc12)-c1ccc(Cl)cc1)C(O)=O
Show InChI InChI=1S/C29H26ClF2N3O3/c1-16-13-19(29(37)38)9-12-23(16)34-28(36)26(17-5-3-2-4-6-17)35-25-15-22(32)21(31)14-24(25)33-27(35)18-7-10-20(30)11-8-18/h7-15,17,26H,2-6H2,1H3,(H,34,36)(H,37,38)/t26-/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 500n/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