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BDBM18663 (2S)-3-(4-fluorophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide::BMC185567 S-1::CHEMBL124718::Nonsteroidal AR Ligand, S-5

SMILES: C[C@](O)(COc1ccc(F)cc1)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O

InChI Key: InChIKey=KJMFOTCDISOHDX-INIZCTEOSA-N

Data: 3 KI

PDB links: 3 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 18663   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18663
PNG
((2S)-3-(4-fluorophenoxy)-2-hydroxy-2-methyl-N-[4-n...)
Show SMILES C[C@](O)(COc1ccc(F)cc1)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C17H14F4N2O5/c1-16(25,9-28-12-5-2-10(18)3-6-12)15(24)22-11-4-7-14(23(26)27)13(8-11)17(19,20)21/h2-8,25H,9H2,1H3,(H,22,24)/t16-/m0/s1
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Article
PubMed
6.10 -10.4n/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)
Androgen Receptor


(Homo sapiens (human))
BDBM18663
PNG
((2S)-3-(4-fluorophenoxy)-2-hydroxy-2-methyl-N-[4-n...)
Show SMILES C[C@](O)(COc1ccc(F)cc1)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C17H14F4N2O5/c1-16(25,9-28-12-5-2-10(18)3-6-12)15(24)22-11-4-7-14(23(26)27)13(8-11)17(19,20)21/h2-8,25H,9H2,1H3,(H,22,24)/t16-/m0/s1
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Article
PubMed
6.10n/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


(Rattus norvegicus (Rat))
BDBM18663
PNG
((2S)-3-(4-fluorophenoxy)-2-hydroxy-2-methyl-N-[4-n...)
Show SMILES C[C@](O)(COc1ccc(F)cc1)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C17H14F4N2O5/c1-16(25,9-28-12-5-2-10(18)3-6-12)15(24)22-11-4-7-14(23(26)27)13(8-11)17(19,20)21/h2-8,25H,9H2,1H3,(H,22,24)/t16-/m0/s1
PDB
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Article
PubMed
6.11 -10.4n/an/an/an/an/a7.44



University of Tennessee at Memphis



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 (...


J Med Chem 47: 993-8 (2004)

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