UCSF

ZINC28824538

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 7th, 2009 31 No

Popular Name: 8-[(5S,7R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-t 8-[(5S,7R,8R,9S,10S,13S,14S,17S)…

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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) 5.84 11.52 -52.58 1 4 -1 77 431.637 8 ↓
Lo Low (pH 4.5-6) 5.84 10.4 -13.17 2 4 0 75 432.645 8 ↓

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 660 0.28 Binding ≤ 10μM
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 730 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ANDR_HUMAN P10275 Androgen Receptor, Human 660 0.28 Binding ≤ 1μM
ANDR_HUMAN P10275 Androgen Receptor, Human 660 0.28 Binding ≤ 10μM
ANDR_HUMAN P10275 Androgen Receptor, Human 730 0.28 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nuclear Receptor transcription pathway

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