UCSF

ZINC02039579

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 11th, 2004 20 No

Popular Name: estra-1,3,5,7,9-pentaene-3,17beta-diol estra-1,3,5,7,9-pentaene-3,17bet…

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CAS Numbers: 1423-97-8 , 6639-99-2

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) 3.45 -2.76 -6.37 2 2 0 40 268.356 0 ↓

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 0.70 Functional ≤ 10μM

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