UCSF

ZINC14209296

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 5th, 2008 44 No

Popular Name: N-[(1S,2R)-1-[(3,5-difluorophenyl)methyl]-2-hydroxy-2-[(2R,4R)-4-phenoxypyrrolidin-2-yl]ethyl]-3-[(2 N-[(1S,2R)-1-[(3,5-difluoropheny…

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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) 3.82 10.11 -73.73 4 8 1 105 608.706 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 21 0.24 Binding ≤ 10μM
BACE2-1-E Beta Secretase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 20 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE2_HUMAN Q9Y5Z0 Beta Secretase 2, Human 20 0.24 Binding ≤ 1μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 0.7 0.29 Binding ≤ 1μM
BACE2_HUMAN Q9Y5Z0 Beta Secretase 2, Human 20 0.24 Binding ≤ 10μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 0.7 0.29 Binding ≤ 10μM

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

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