UCSF

ZINC28896396

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 8th, 2009 28 Yes

Popular Name: [4-(2-hydroxyethyl)piperazin-1-yl]-[(5S,7R)-3-(p-tolyl)-1-adamantyl]methanone [4-(2-hydroxyethyl)piperazin-1-y…

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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) 3.42 6.88 -12.23 1 4 0 44 382.548 4 ↓
Lo Low (pH 4.5-6) 3.42 9.25 -47.17 2 4 1 45 383.556 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 43 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DHI1_MOUSE P50172 11-beta-hydroxysteroid Dehydrogenase 1, Mouse 43 0.37 Binding ≤ 1μM
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 498 0.32 Binding ≤ 1μM
DHI1_MOUSE P50172 11-beta-hydroxysteroid Dehydrogenase 1, Mouse 43 0.37 Binding ≤ 10μM
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 498 0.32 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.