UCSF

ZINC40979892

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 14th, 2010 21 Yes

Popular Name: 4-(2-methylsulfanylphenoxy)-2-(trifluoromethyl)benzonitrile 4-(2-methylsulfanylphenoxy)-2-(t…

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Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.66 9.63 -8.57 0 2 0 33 309.312 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANDR-4-E Androgen Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 74 0.48 Binding ≤ 10μM
ANDR-3-E Androgen Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 22 0.51 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ANDR_HUMAN P10275 Androgen Receptor, Human 74 0.48 Binding ≤ 1μM
ANDR_HUMAN P10275 Androgen Receptor, Human 74 0.48 Binding ≤ 10μM
ANDR_HUMAN P10275 Androgen Receptor, Human 22 0.51 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nuclear Receptor transcription pathway

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.