UCSF

ZINC00056547

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 20 Yes

Popular Name: Hexestrol Hexestrol

Find On: PubMed — Wikipedia — Google

CAS Numbers: 5635-50-7 , 75520-41-1 , 84-16-2 , [84-16-2]

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) 5.25 5.95 -5.69 2 2 0 40 270.372 5 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.39e-02 g/l DrugBank-experimental
MP 186 TCI
Therapy estrogen, antineoplastic (hormonal) SMDC Pharmakon
Target Estrogen/progestogen Receptor Selleck Chemicals

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 2 0.61 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 2 0.61 Binding ≤ 10μM
Z81068-1-O Ishikawa (Uterine Carcinoma Cells) (cluster #1 Of 1), Other Other 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ESR1_RAT P06211 Estrogen Receptor Alpha, Rat 2 0.61 Binding ≤ 1μM
ESR2_RAT Q62986 Estrogen Receptor Beta, Rat 2 0.61 Binding ≤ 1μM
ESR1_RAT P06211 Estrogen Receptor Alpha, Rat 2 0.61 Binding ≤ 10μM
ESR2_RAT Q62986 Estrogen Receptor Beta, Rat 2 0.61 Binding ≤ 10μM
Z81068 Z81068 Ishikawa (Uterine Carcinoma Cells) 0.1 0.70 Functional ≤ 10μM

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