UCSF

ZINC13672610

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 22 No

Popular Name: 3-Hydroxyestra-1,3,5(10)-triene-16,17-dione 16-oxime; C15366; Estrone 16-oxime 3-Hydroxyestra-1,3,5(10)-triene-…

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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) 2.59 4.98 -12.35 2 4 0 70 299.37 0 ↓

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 1100 0.38 Binding ≤ 10μM
DHB1-1-E Estradiol 17-beta-dehydrogenase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1100 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DHB1_HUMAN P14061 Estradiol 17-beta-dehydrogenase 1, Human 1100 0.38 Binding ≤ 10μM
DHB1_HUMAN P14061 Estradiol 17-beta-dehydrogenase 1, Human 1100 0.38 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

Rings

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