UCSF

ZINC37306500

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 23rd, 2009 20 Yes

Popular Name: 4-(2-fluorophenyl)sulfanyl-2-(trifluoromethyl)benzonitrile 4-(2-fluorophenyl)sulfanyl-2-(tr…

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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) 4.60 9.82 -8.22 0 1 0 24 297.276 3 ↓

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 184 0.47 Binding ≤ 10μM
PRGR-3-E Progesterone Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 6950 0.36 Binding ≤ 10μM
ANDR-3-E Androgen Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 54 0.51 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ANDR_HUMAN P10275 Androgen Receptor, Human 184 0.47 Binding ≤ 1μM
ANDR_HUMAN P10275 Androgen Receptor, Human 184 0.47 Binding ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 6950 0.36 Binding ≤ 10μM
ANDR_HUMAN P10275 Androgen Receptor, Human 54 0.51 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nuclear Receptor transcription pathway
Nuclear signaling by ERBB4

Rings

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

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