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PDB code 3B5R

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
Androgen Receptor

  (249/249 = 100%)
(Homo sapiens (human))
BDBM26261
PNG
((2S)-3-(4-chloro-3-fluorophenoxy)-N-[4-cyano-3-(tr...)
Show SMILES C[C@](O)(COc1ccc(Cl)c(F)c1)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C18H13ClF4N2O3/c1-17(27,9-28-12-4-5-14(19)15(20)7-12)16(26)25-11-3-2-10(8-24)13(6-11)18(21,22)23/h2-7,27H,9H2,1H3,(H,25,26)/t17-/m0/s1
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DrugBank
MMDB
PC cid
PC sid
PDB
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MMDB
PDB
Article
PubMed
1.70n/an/an/an/an/an/an/an/a



GTx, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at androgen receptor (unknown origin)


J Med Chem 52: 3597-617 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor

  (249/249 = 100%)
(Rattus norvegicus (Rat))
BDBM26261
PNG
((2S)-3-(4-chloro-3-fluorophenoxy)-N-[4-cyano-3-(tr...)
Show SMILES C[C@](O)(COc1ccc(Cl)c(F)c1)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C18H13ClF4N2O3/c1-17(27,9-28-12-4-5-14(19)15(20)7-12)16(26)25-11-3-2-10(8-24)13(6-11)18(21,22)23/h2-7,27H,9H2,1H3,(H,25,26)/t17-/m0/s1
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CHEMBL
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UniChem

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PDB
Article
PubMed
1.70 -46.5n/an/an/an/an/a7.44



The Ohio State University



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


Bioorg Med Chem Lett 18: 5567-70 (2008)

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