UCSF

ZINC04096682

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 7th, 2005 22 No

Popular Name: 2-Methoxyestrone 2-Methoxyestrone

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CAS Numbers: 1228077-97-1 , 362-08-3

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) 3.06 0.19 -9.4 1 3 0 46 300.398 1 ↓

Vendor Notes

Note Type Comments Provided By
Patent Database Links EP1640009; US2004072813; US2008014642 ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DHB1-1-E Estradiol 17-beta-dehydrogenase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 207 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DHB1_HUMAN P14061 Estradiol 17-beta-dehydrogenase 1, Human 207 0.43 Binding ≤ 1μM
DHB1_HUMAN P14061 Estradiol 17-beta-dehydrogenase 1, Human 207 0.43 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Estrogen biosynthesis
The canonical retinoid cycle in rods (twilight vision)

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