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PDB code 3L1B

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

  (218/229 = 95%)
(Mus musculus)
BDBM50306735
PNG
(1-methylethyl 8-fluoro-1,1-dimethyl-3-{[4-(3-morph...)
Show SMILES CC(C)OC(=O)C1=CN(CC(C)(C)c2c1[nH]c1cc(F)ccc21)C(=O)c1ccc(OCCCN2CCOCC2)cc1
Show InChI InChI=1S/C32H38FN3O5/c1-21(2)41-31(38)26-19-36(20-32(3,4)28-25-11-8-23(33)18-27(25)34-29(26)28)30(37)22-6-9-24(10-7-22)40-15-5-12-35-13-16-39-17-14-35/h6-11,18-19,21,34H,5,12-17,20H2,1-4H3
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PC cid
PC sid
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Similars

MMDB
PDB
Article
PubMed
n/an/an/an/a 52n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Agonist activity at mouse FXR-LBD expressed in HEL293 cells by Gal4-luciferase assay


J Med Chem 53: 1774-87 (2010)

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

  (229/229 = 100%)
(Homo sapiens (human))
BDBM50306735
PNG
(1-methylethyl 8-fluoro-1,1-dimethyl-3-{[4-(3-morph...)
Show SMILES CC(C)OC(=O)C1=CN(CC(C)(C)c2c1[nH]c1cc(F)ccc21)C(=O)c1ccc(OCCCN2CCOCC2)cc1
Show InChI InChI=1S/C32H38FN3O5/c1-21(2)41-31(38)26-19-36(20-32(3,4)28-25-11-8-23(33)18-27(25)34-29(26)28)30(37)22-6-9-24(10-7-22)40-15-5-12-35-13-16-39-17-14-35/h6-11,18-19,21,34H,5,12-17,20H2,1-4H3
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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 88n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Agonist activity at human FXR-LBD expressed in HEL293 cells by Gal4-luciferase assay


J Med Chem 53: 1774-87 (2010)

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