UCSF

ZINC13819398

Substance Information

In ZINC since Heavy atoms Benign functionality
June 26th, 2008 37 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) 5.50 10.59 -17.06 2 8 0 105 499.567 10

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATL1-1-E Cathepsin L (cluster #1 Of 5), Eukaryotic Eukaryotes 377 0.24 Binding ≤ 10μM
CYSP-1-E Cruzipain (cluster #1 Of 4), Eukaryotic Eukaryotes 202 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATL1_HUMAN P07711 Cathepsin L, Human 377 0.24 Binding ≤ 1μM
CYSP_TRYCR P25779 Cruzipain, Trycr 202 0.25 Binding ≤ 1μM
CATL1_HUMAN P07711 Cathepsin L, Human 377 0.24 Binding ≤ 10μM
CYSP_TRYCR P25779 Cruzipain, Trycr 202 0.25 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
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% )