UCSF

ZINC13370827

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 17th, 2008 34 No

Popular Name: (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-amino-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8 (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS…

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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) 5.13 12.05 -96.16 3 4 0 85 469.71 1 ↓
Lo Low (pH 4.5-6) 5.13 10.09 -53.35 4 4 1 82 470.718 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DHI1-2-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 172 0.28 Binding ≤ 10μM
DHI2-1-E 11-beta-hydroxysteroid Dehydrogenase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 6040 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 172 0.28 Binding ≤ 1μM
DHI2_HUMAN P80365 11-beta-hydroxysteroid Dehydrogenase 2, Human 60 0.30 Binding ≤ 1μM
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 1020 0.25 Binding ≤ 10μM
DHI2_HUMAN P80365 11-beta-hydroxysteroid Dehydrogenase 2, Human 60 0.30 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Glucocorticoid biosynthesis

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

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