UCSF

ZINC66058878

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 18th, 2011 37 Yes

Popular Name: 2-[8-(4-cyclohexylbenzoyl)-1-oxo-4-phenyl-2,4,8-triazaspiro[4.5]decan-2-yl]-N-(hydroxymethyl)acetami 2-[8-(4-cyclohexylbenzoyl)-1-oxo…

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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) 3.62 7.58 -18.8 2 8 0 93 504.631 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NPCL1-1-E Niemann-Pick C1-like Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 8300 0.19 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NPCL1_HUMAN Q9UHC9 Niemann-Pick C1-like Protein 1, Human 8300 0.19 Binding ≤ 10μM

Rings

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

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