UCSF

ZINC16612613

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 1st, 2008 38 Yes

Popular Name: 8-(4-tert-butylbenzoyl)-3-[2-oxo-2-(1-piperidyl)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one 8-(4-tert-butylbenzoyl)-3-[2-oxo…

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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) 4.26 12.54 -18.94 0 7 0 64 516.686 5 ↓

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 2500 0.21 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 10000 0.18 Binding ≤ 10μM

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