UCSF

ZINC58538228

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 8th, 2011 25 Yes

Popular Name: Acetamide, N-[4-(4-cyano-3H-imidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenyl]- Acetamide, N-[4-(4-cyano-3H-imid…

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CAS Number: 1245013-55-1

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) 2.26 6.48 -18.8 2 6 0 94 345.284 3 ↓
Hi High (pH 8-9.5) 2.26 5.99 -35.23 1 6 -1 93 344.276 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATS-1-E Cathepsin S (cluster #1 Of 2), Eukaryotic Eukaryotes 3236 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATS_HUMAN P25774 Cathepsin S, Human 3236 0.31 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Assembly of collagen fibrils and other multimeric structures
Degradation of the extracellular matrix
Endosomal/Vacuolar pathway
MHC class II antigen presentation
Trafficking and processing of endosomal TLR

Rings

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

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