UCSF

ZINC39470958

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 23rd, 2010 36 Yes

Popular Name: N-[4-[[4-(cyclohexylamino)-1-(3-fluorophenyl)-2-oxo-1,3,8-triazaspiro[4.5]dec-3-en-8-yl]methyl]pheny N-[4-[[4-(cyclohexylamino)-1-(3-…

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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) 4.63 10.86 -76.39 3 7 1 78 492.619 6 ↓
Mid Mid (pH 6-8) 4.63 11.91 -123.95 4 7 2 80 493.627 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 8200 0.20 Binding ≤ 10μM
BACE2-1-E Beta Secretase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1500 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE2_HUMAN Q9Y5Z0 Beta Secretase 2, Human 1500 0.23 Binding ≤ 10μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 2800 0.22 Binding ≤ 10μM

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