UCSF

ZINC29051167

Substance Information

In ZINC since Heavy atoms Benign functionality
March 10th, 2009 24 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) 2.35 8.04 -8.89 1 6 0 84 321.384 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 9 0.47 Binding ≤ 10μM
CATL1-5-E Cathepsin L (cluster #5 Of 5), Eukaryotic Eukaryotes 1000 0.35 Binding ≤ 10μM
CATS-1-E Cathepsin S (cluster #1 Of 2), Eukaryotic Eukaryotes 460 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATK_HUMAN P43235 Cathepsin K, Human 8.6 0.47 Binding ≤ 1μM
CATL1_HUMAN P07711 Cathepsin L, Human 1000 0.35 Binding ≤ 1μM
CATS_HUMAN P25774 Cathepsin S, Human 460 0.37 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 8.6 0.47 Binding ≤ 10μM
CATL1_HUMAN P07711 Cathepsin L, Human 1000 0.35 Binding ≤ 10μM
CATS_HUMAN P25774 Cathepsin S, Human 460 0.37 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% )

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