UCSF

ZINC03872492

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 4th, 2005 21 No

Popular Name: EPIESTRIOL EPIESTRIOL

Find On: PubMed — Wikipedia — Google

CAS Numbers: 50-27-1 , 547-81-9 , [50-27-1]

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) 2.51 2.69 -6.83 3 3 0 61 288.387 0 ↓

Vendor Notes

Note Type Comments Provided By
Purity 99% APIChem
Therapy estrogen SMDC Pharmakon

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 0.1 0.67 Functional ≤ 10μM

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