UCSF

ZINC40952890

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 14th, 2010 35 Yes

Popular Name: N-[(1S,2R)-1-benzyl-3-(cyclopropylamino)-2-hydroxy-propyl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino N-[(1S,2R)-1-benzyl-3-(cycloprop…

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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) 2.47 5.66 -47.58 5 8 1 115 501.673 11 ↓

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 120 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE1_HUMAN P56817 Beta-secretase 1, Human 120 0.28 Binding ≤ 1μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 120 0.28 Binding ≤ 10μM

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