UCSF

ZINC14968087

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 18th, 2008 28 Yes

Popular Name: 2-[[4-[[2-methoxy-5-(trifluoromethyl)phenyl]amino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]ethano 2-[[4-[[2-methoxy-5-(trifluorome…

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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) 3.83 10.32 -11.39 3 8 0 95 398.389 8 ↓
Lo Low (pH 4.5-6) 3.83 10.74 -25.52 4 8 1 97 399.397 8 ↓
Lo Low (pH 4.5-6) 3.83 10.77 -26.56 4 8 1 97 399.397 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GLCM-1-E Glucosylceramidase (cluster #1 Of 2), Eukaryotic Eukaryotes 2650 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GLCM_HUMAN P04062 Beta-glucocerebrosidase, Human 2650 0.28 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Glycosphingolipid metabolism

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