UCSF

ZINC34052362

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 9th, 2009 23 No

Popular Name: (8R,9S,13S,14S)-2-allyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthr (8R,9S,13S,14S)-2-allyl-3-hydrox…

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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) 4.46 9.21 -9.22 1 2 0 37 310.437 2 ↓

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 109 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DHB1_HUMAN P14061 Estradiol 17-beta-dehydrogenase 1, Human 109 0.42 Binding ≤ 1μM
DHB1_HUMAN P14061 Estradiol 17-beta-dehydrogenase 1, Human 109 0.42 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% )