UCSF

ZINC40953874

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 14th, 2010 39 Yes

Popular Name: 4-(cyclohexylamino)-1-(3-fluorophenyl)-8-[[3-(o-tolyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]dec-3-en- 4-(cyclohexylamino)-1-(3-fluorop…

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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) 7.58 16.06 -76.48 2 5 1 49 525.692 6 ↓
Mid Mid (pH 6-8) 7.58 17.1 -125.21 3 5 2 51 526.7 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BACE1-1-E Beta-secretase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 5200 0.19 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE1_HUMAN P56817 Beta-secretase 1, Human 110 0.25 Binding ≤ 1μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 110 0.25 Binding ≤ 10μM

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