UCSF

ZINC40894634

Substance Information

In ZINC since Heavy atoms Benign functionality
April 13th, 2010 29 No

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) 3.93 11.15 -19.69 2 5 0 75 392.499 9

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAN1-1-E Calpain 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 1940 0.28 Binding ≤ 10μM
CATB-1-E Cathepsin B (cluster #1 Of 6), Eukaryotic Eukaryotes 880 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATB_HUMAN P07858 Cathepsin B, Human 880 0.29 Binding ≤ 1μM
CAN1_PIG P35750 Calpain 1, Pig 1940 0.28 Binding ≤ 10μM
CATB_HUMAN P07858 Cathepsin B, Human 880 0.29 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
MHC class II antigen presentation
Trafficking and processing of endosomal TLR

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