UCSF

ZINC16612552

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 1st, 2008 37 Yes

Popular Name: 2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-isobutyl-acetamide 2-[8-(4-tert-butylbenzoyl)-4-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) 4.73 10.92 -18.44 1 7 0 73 504.675 7 ↓

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 4400 0.20 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 4400 0.20 Binding ≤ 10μM

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