UCSF

ZINC13672605

Draw Identity 99% 90% 80% 70%

Substance Information

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

Popular Name: (8R,9S,13S,14S,16Z)-3-hydroxy-16-(hydroxymethylene)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopent (8R,9S,13S,14S,16Z)-3-hydroxy-16…

Find On: PubMed — Wikipedia — Google

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) 3.16 5.75 -17.23 1 3 0 54 298.382 1 ↓
Hi High (pH 8-9.5) 3.75 5.75 -42.74 1 3 -1 60 297.374 1 ↓
Mid Mid (pH 6-8) 3.16 6.92 -20.95 1 3 0 54 298.382 1 ↓
Mid Mid (pH 6-8) 3.75 5.1 -10.63 2 3 0 58 298.382 1 ↓

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 110 0.44 Binding ≤ 10μM
DHB1-1-E Estradiol 17-beta-dehydrogenase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 110 0.44 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DHB1_HUMAN P14061 Estradiol 17-beta-dehydrogenase 1, Human 110 0.44 Binding ≤ 1μM
DHB1_HUMAN P14061 Estradiol 17-beta-dehydrogenase 1, Human 110 0.44 Binding ≤ 10μM
DHB1_HUMAN P14061 Estradiol 17-beta-dehydrogenase 1, Human 110 0.44 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% )

No pre-computed analogs available. Try a structural similarity search.