UCSF

ZINC40430177

Substance Information

In ZINC since Heavy atoms Benign functionality
April 7th, 2010 27 Yes

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) 6.10 14.31 -11.98 0 4 0 55 378.907 5

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 220 0.35 Binding ≤ 10μM
CATL1-5-E Cathepsin L (cluster #5 Of 5), Eukaryotic Eukaryotes 320 0.34 Binding ≤ 10μM
CATS-1-E Cathepsin S (cluster #1 Of 2), Eukaryotic Eukaryotes 21 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATK_HUMAN P43235 Cathepsin K, Human 220 0.35 Binding ≤ 1μM
CATL1_HUMAN P07711 Cathepsin L, Human 320 0.34 Binding ≤ 1μM
CATS_HUMAN P25774 Cathepsin S, Human 21 0.40 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 220 0.35 Binding ≤ 10μM
CATL1_HUMAN P07711 Cathepsin L, Human 320 0.34 Binding ≤ 10μM
CATS_HUMAN P25774 Cathepsin S, Human 21 0.40 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

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