UCSF

ZINC58534677

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 8th, 2011 32 Yes

Popular Name: N-[(1S,2R)-3-[[1-(3-cyanophenyl)cyclohexyl]amino]-1-[(3,5-difluorophenyl)methyl]-2-hydroxy-propyl]ac N-[(1S,2R)-3-[[1-(3-cyanophenyl)…

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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) 3.95 9.36 -52.73 4 5 1 90 442.53 8 ↓
Hi High (pH 8-9.5) 3.95 8.58 -11.39 3 5 0 85 441.522 8 ↓

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 6200 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE1_HUMAN P56817 Beta-secretase 1, Human 6200 0.23 Binding ≤ 10μM

Rings

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

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