UCSF

ZINC27210631

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 14th, 2009 27 Yes

Popular Name: BVT-2733 BVT-2733

Find On: PubMed — Wikipedia — Google

Other Names:

DNC009534

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
Mid Mid (pH 6-8) 2.45 4.37 -55.74 0 7 -1 85 427.959 5 ↓
Lo Low (pH 4.5-6) 3.38 7 -63.05 2 7 1 87 429.975 4 ↓

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 3341 0.28 Binding ≤ 10μM
DHB2-1-E Estradiol 17-beta-dehydrogenase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 96 0.36 Binding ≤ 10μM
DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 96 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DHI1_MOUSE P50172 11-beta-hydroxysteroid Dehydrogenase 1, Mouse 96 0.36 Binding ≤ 1μM
DHB2_HUMAN P37059 Estradiol 17-beta-dehydrogenase 2, Human 96 0.36 Binding ≤ 1μM
DHI1_MOUSE P50172 11-beta-hydroxysteroid Dehydrogenase 1, Mouse 96 0.36 Binding ≤ 10μM
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 3341 0.28 Binding ≤ 10μM
DHB1_HUMAN P14061 Estradiol 17-beta-dehydrogenase 1, Human 3341 0.28 Binding ≤ 10μM
DHB2_HUMAN P37059 Estradiol 17-beta-dehydrogenase 2, Human 96 0.36 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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