UCSF

ZINC58538208

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 8th, 2011 30 Yes

Popular Name: 1-methyl-6-[4-(3-pyridylmethoxy)-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile 1-methyl-6-[4-(3-pyridylmethoxy)…

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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) 3.52 10.6 -24.74 0 6 0 77 409.371 5 ↓
Lo Low (pH 4.5-6) 3.52 11.06 -55.64 1 6 1 78 410.379 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 13 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATS_HUMAN P25774 Cathepsin S, Human 12.6 0.37 Binding ≤ 1μM
CATS_HUMAN P25774 Cathepsin S, Human 12.6 0.37 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.