UCSF

ZINC58538233

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 8th, 2011 33 Yes

Popular Name: 1-methyl-6-[4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4 1-methyl-6-[4-[3-(4-methylpipera…

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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) 3.36 10.87 -54.6 1 7 1 71 459.496 7 ↓
Hi High (pH 8-9.5) 3.36 8.5 -22.19 0 7 0 70 458.488 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATK-1-E Cathepsin K (cluster #1 Of 3), Eukaryotic Eukaryotes 468 0.27 Binding ≤ 10μM
CATS-1-E Cathepsin S (cluster #1 Of 2), Eukaryotic Eukaryotes 10 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATK_HUMAN P43235 Cathepsin K, Human 468 0.27 Binding ≤ 1μM
CATS_HUMAN P25774 Cathepsin S, Human 106 0.30 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 468 0.27 Binding ≤ 10μM
CATS_HUMAN P25774 Cathepsin S, Human 106 0.30 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of Matrix Metalloproteinases
Assembly of collagen fibrils and other multimeric structures
Collagen degradation
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.