UCSF

ZINC58538432

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 8th, 2011 29 Yes

Popular Name: 3H-Imidazo[4,5-c]pyridine-4-carbonitrile, 6-[4-(phenylmethoxy)-3-(trifluoromethyl)phenyl]- 3H-Imidazo[4,5-c]pyridine-4-carb…

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CAS Number: 1245013-52-8

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) 4.69 10.7 -22.37 1 5 0 75 394.356 5 ↓
Hi High (pH 8-9.5) 4.69 10.22 -35.71 0 5 -1 73 393.348 5 ↓

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 676 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATS_HUMAN P25774 Cathepsin S, Human 676 0.30 Binding ≤ 1μM
CATS_HUMAN P25774 Cathepsin S, Human 676 0.30 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.