UCSF

ZINC03913083

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 17th, 2005 20 No

Popular Name: (3,4-dimethylphenyl)BLAHdione (3,4-dimethylphenyl)BLAHdione

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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) 3.36 8.72 -11.67 0 3 0 37 267.328 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANDR-2-E Androgen Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 400 0.45 Binding ≤ 10μM
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 96 0.49 Functional ≤ 10μM
Z80243-1-O MDA-MB-453 (Breast Adenocarcinoma Cells) (cluster #1 Of 1), Other Other 2014 0.40 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ANDR_HUMAN P10275 Androgen Receptor, Human 3.4 0.59 Binding ≤ 1μM
ANDR_HUMAN P10275 Androgen Receptor, Human 3.4 0.59 Binding ≤ 10μM
ANDR_HUMAN P10275 Androgen Receptor, Human 10 0.56 Functional ≤ 10μM
Z80243 Z80243 MDA-MB-453 (Breast Adenocarcinoma Cells) 2014 0.40 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nuclear Receptor transcription pathway

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