UCSF

ZINC03814420

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 29th, 2005 21 No

Popular Name: 17-hydroxy-13,17-dimethyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one 17-hydroxy-13,17-dimethyl-1,2,6,…

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CAS Number: 965-93-5

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) 3.08 7.42 -8.24 1 2 0 37 284.399 0 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 3.32e-02 g/l DrugBank-experimental
UniProt Database Links MYLK_HUMAN; PDS5B_HUMAN ChEBI

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 2 0.58 Binding ≤ 10μM
SHBG-1-E Testis-specific Androgen-binding Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.56 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ANDR_RAT P15207 Androgen Receptor, Rat 1.5 0.59 Binding ≤ 1μM
ANDR_HUMAN P10275 Androgen Receptor, Human 0.52 0.62 Binding ≤ 1μM
SHBG_RAT P08689 Testis-specific Androgen-binding Protein, Rat 3.7 0.56 Binding ≤ 1μM
ANDR_RAT P15207 Androgen Receptor, Rat 1.5 0.59 Binding ≤ 10μM
ANDR_HUMAN P10275 Androgen Receptor, Human 0.52 0.62 Binding ≤ 10μM
SHBG_RAT P08689 Testis-specific Androgen-binding Protein, Rat 3.7 0.56 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nuclear Receptor transcription pathway

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