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PDB code 3RUT

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 2 hits Enzyme Inhibition Constant Data   
Target
(Institution)
LigandTarget
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

  (229/229 = 100%)
(Homo sapiens (human))
BDBM50355016
PNG
(CHEMBL1834968)
Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2c(csc2c1)C(O)=O)-c1c(Cl)cccc1Cl |(41.54,-2.23,;41.22,-3.74,;39.76,-4.22,;42.37,-4.77,;43.88,-4.44,;44.65,-5.77,;43.63,-6.92,;42.22,-6.3,;40.89,-7.08,;39.55,-6.31,;38.22,-7.09,;38.23,-8.64,;36.89,-9.41,;35.56,-8.64,;35.56,-7.09,;36.89,-6.32,;34.22,-9.41,;34.23,-10.94,;32.9,-11.71,;31.56,-10.94,;30.09,-11.42,;29.19,-10.18,;30.09,-8.93,;31.55,-9.4,;32.89,-8.63,;29.62,-12.89,;28.11,-13.21,;30.65,-14.03,;43.95,-8.43,;45.41,-8.89,;46.55,-7.85,;45.75,-10.39,;44.6,-11.43,;43.13,-10.96,;42.81,-9.46,;41.34,-8.98,)|
Show InChI InChI=1S/C28H21Cl2NO4S/c1-15(2)27-20(26(31-35-27)25-22(29)4-3-5-23(25)30)13-34-18-9-6-16(7-10-18)17-8-11-19-21(28(32)33)14-36-24(19)12-17/h3-12,14-15H,13H2,1-2H3,(H,32,33)
PDB
MMDB

NCI pathway
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KEGG

UniProtKB/SwissProt

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PubMed
n/an/an/an/a 24n/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


Bioorg Med Chem Lett 21: 6154-60 (2011)

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

  (229/229 = 100%)
(Homo sapiens (human))
BDBM50355016
PNG
(CHEMBL1834968)
Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2c(csc2c1)C(O)=O)-c1c(Cl)cccc1Cl |(41.54,-2.23,;41.22,-3.74,;39.76,-4.22,;42.37,-4.77,;43.88,-4.44,;44.65,-5.77,;43.63,-6.92,;42.22,-6.3,;40.89,-7.08,;39.55,-6.31,;38.22,-7.09,;38.23,-8.64,;36.89,-9.41,;35.56,-8.64,;35.56,-7.09,;36.89,-6.32,;34.22,-9.41,;34.23,-10.94,;32.9,-11.71,;31.56,-10.94,;30.09,-11.42,;29.19,-10.18,;30.09,-8.93,;31.55,-9.4,;32.89,-8.63,;29.62,-12.89,;28.11,-13.21,;30.65,-14.03,;43.95,-8.43,;45.41,-8.89,;46.55,-7.85,;45.75,-10.39,;44.6,-11.43,;43.13,-10.96,;42.81,-9.46,;41.34,-8.98,)|
Show InChI InChI=1S/C28H21Cl2NO4S/c1-15(2)27-20(26(31-35-27)25-22(29)4-3-5-23(25)30)13-34-18-9-6-16(7-10-18)17-8-11-19-21(28(32)33)14-36-24(19)12-17/h3-12,14-15H,13H2,1-2H3,(H,32,33)
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 21n/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...


Bioorg Med Chem Lett 21: 6154-60 (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