UCSF

ZINC28706449

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 6th, 2009 35 Yes

Popular Name: N-[(1S,2R)-2-amino-1-benzyl-3-fluoro-propyl]-2-[isopropylsulfonyl(methyl)amino]-6-[[(1S,2S)-2-methyl N-[(1S,2R)-2-amino-1-benzyl-3-fl…

Find On: PubMed — Wikipedia — Google

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) 3.03 9.11 -66.57 5 8 1 119 506.668 12 ↓
Hi High (pH 8-9.5) 3.03 8.87 -18.14 4 8 0 117 505.66 12 ↓

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 49 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE1_HUMAN P56817 Beta-secretase 1, Human 2 0.35 Binding ≤ 1μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 2 0.35 Binding ≤ 10μM

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