UCSF

ZINC58520321

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 8th, 2011 37 No

Popular Name: [4-cyano-3-(trifluoromethyl)phenyl]-N-(4-fluorophenyl)-dimethyl-dioxo-BLAHcarboxamide [4-cyano-3-(trifluoromethyl)phen…

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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) 3.98 10.14 -16.3 1 8 0 103 516.451 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANDR-1-E Androgen Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 29 0.29 Binding ≤ 10μM
ANDR-1-E Androgen Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 39 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ANDR_HUMAN P10275 Androgen Receptor, Human 29 0.29 Binding ≤ 1μM
ANDR_HUMAN P10275 Androgen Receptor, Human 29 0.29 Binding ≤ 10μM
ANDR_HUMAN P10275 Androgen Receptor, Human 104 0.26 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nuclear Receptor transcription pathway

Rings

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

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