UCSF

ZINC28693156

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 6th, 2009 25 Yes

Popular Name: 1-adamantyl-[4-(4-pyridylmethyl)piperazin-1-yl]methanone 1-adamantyl-[4-(4-pyridylmethyl)…

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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) 2.60 7.55 -9.41 0 4 0 36 339.483 3 ↓
Mid Mid (pH 6-8) 2.60 9.82 -54.44 1 4 1 38 340.491 3 ↓

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 7200 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 7200 0.29 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.