UCSF

ZINC03830224

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 30th, 2005 21 No

Popular Name: 5-Androstenediol 5-Androstenediol

Find On: PubMed — Wikipedia — Google

CAS Numbers: 16895-59-3 , 521-17-5

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) 3.43 4.81 -3.45 2 2 0 40 290.447 0 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 5.50e-02 g/l DrugBank-Street Drugs

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 212 0.44 Binding ≤ 10μM
ESR1-2-E Estrogen Receptor Alpha (cluster #2 Of 5), Eukaryotic Eukaryotes 210 0.45 Binding ≤ 10μM
ESR2-2-E Estrogen Receptor Beta (cluster #2 Of 4), Eukaryotic Eukaryotes 10 0.53 Binding ≤ 10μM
ESR1-2-E Estrogen Receptor Alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 26 0.51 Functional ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 6 0.55 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ANDR_HUMAN P10275 Androgen Receptor, Human 212 0.44 Binding ≤ 1μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 210 0.45 Binding ≤ 1μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 10 0.53 Binding ≤ 1μM
ANDR_HUMAN P10275 Androgen Receptor, Human 212 0.44 Binding ≤ 10μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 210 0.45 Binding ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 10 0.53 Binding ≤ 10μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 26 0.51 Functional ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 6 0.55 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nuclear Receptor transcription pathway
Nuclear signaling by ERBB4

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