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PDB code 3HC5

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

  (230/230 = 100%)
(Homo sapiens (human))
BDBM50297941
PNG
(3-(6-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)iso...)
Show SMILES CC(C)c1onc(c1COc1ccc2cc(sc2c1)-c1cccc(c1)C(O)=O)-c1c(Cl)cccc1Cl |(20.13,-6.36,;20.5,-7.85,;19.39,-8.93,;21.98,-8.27,;23.22,-7.36,;24.47,-8.26,;24,-9.73,;22.46,-9.74,;21.7,-11.07,;20.16,-11.08,;19.4,-12.42,;20.18,-13.74,;19.42,-15.08,;17.87,-15.09,;16.84,-16.24,;15.44,-15.61,;15.59,-14.08,;17.1,-13.76,;17.85,-12.43,;14.1,-16.39,;14.11,-17.92,;12.78,-18.69,;11.44,-17.93,;11.44,-16.39,;12.77,-15.61,;10.1,-15.61,;8.77,-16.39,;10.1,-14.07,;24.8,-11.04,;26.34,-11,;27.07,-9.64,;27.14,-12.31,;26.4,-13.67,;24.86,-13.71,;24.06,-12.39,;22.52,-12.43,)|
Show InChI InChI=1S/C28H21Cl2NO4S/c1-15(2)27-20(26(31-35-27)25-21(29)7-4-8-22(25)30)14-34-19-10-9-17-12-23(36-24(17)13-19)16-5-3-6-18(11-16)28(32)33/h3-13,15H,14H2,1-2H3,(H,32,33)
PDB
MMDB

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UniProtKB/SwissProt

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n/an/an/an/a 140n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Induction of SRC1 coactivator peptide binding to ligand binding domain of human FXR by FRET assay


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

  (230/230 = 100%)
(Homo sapiens (human))
BDBM50297941
PNG
(3-(6-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)iso...)
Show SMILES CC(C)c1onc(c1COc1ccc2cc(sc2c1)-c1cccc(c1)C(O)=O)-c1c(Cl)cccc1Cl |(20.13,-6.36,;20.5,-7.85,;19.39,-8.93,;21.98,-8.27,;23.22,-7.36,;24.47,-8.26,;24,-9.73,;22.46,-9.74,;21.7,-11.07,;20.16,-11.08,;19.4,-12.42,;20.18,-13.74,;19.42,-15.08,;17.87,-15.09,;16.84,-16.24,;15.44,-15.61,;15.59,-14.08,;17.1,-13.76,;17.85,-12.43,;14.1,-16.39,;14.11,-17.92,;12.78,-18.69,;11.44,-17.93,;11.44,-16.39,;12.77,-15.61,;10.1,-15.61,;8.77,-16.39,;10.1,-14.07,;24.8,-11.04,;26.34,-11,;27.07,-9.64,;27.14,-12.31,;26.4,-13.67,;24.86,-13.71,;24.06,-12.39,;22.52,-12.43,)|
Show InChI InChI=1S/C28H21Cl2NO4S/c1-15(2)27-20(26(31-35-27)25-21(29)7-4-8-22(25)30)14-34-19-10-9-17-12-23(36-24(17)13-19)16-5-3-6-18(11-16)28(32)33/h3-13,15H,14H2,1-2H3,(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 
MMDB
PDB
Article
PubMed
n/an/an/an/a 63n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Increase in human FXR-mediated transient transcription of luciferase reporter gene transfected in african green monkey CV1 cells


Citation and Details
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