UCSF

ZINC03826241

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 29th, 2005 27 No

Popular Name: Calpain inhibitor i Calpain inhibitor i

Find On: PubMed — Wikipedia — Google

CAS Number: 110044-82-1

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) 2.70 7.51 -17.28 3 7 0 104 383.533 13 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 5.96e-02 g/l DrugBank-experimental
Target Cysteine Protease Selleck Chemicals
Notes Inhibits calpains (calcium-dependant cysteineproteases) Apollo Scientific Bioactives

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 190 0.35 Binding ≤ 10μM
CATB-1-E Cathepsin B (cluster #1 Of 6), Eukaryotic Eukaryotes 150 0.35 Binding ≤ 10μM
CPNS1-1-E Calpain Small Subunit 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 7000 0.27 Binding ≤ 10μM
Z100256-1-O Proteasome (cluster #1 Of 1), Other Other 150 0.35 Binding ≤ 10μM
Z80193-7-O L1210 (Lymphocytic Leukemia Cells) (cluster #7 Of 12), Other Other 3000 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAN1_PIG P35750 Calpain 1, Pig 190 0.35 Binding ≤ 1μM
CATB_HUMAN P07858 Cathepsin B, Human 150 0.35 Binding ≤ 1μM
Z100256 Z100256 Proteasome 150 0.35 Binding ≤ 1μM
CAN1_PIG P35750 Calpain 1, Pig 190 0.35 Binding ≤ 10μM
CAN1_HUMAN P07384 Calpain 1, Human 7000 0.27 Binding ≤ 10μM
CPNS1_HUMAN P04632 Calpain Small Subunit 1, Human 7000 0.27 Binding ≤ 10μM
CATB_HUMAN P07858 Cathepsin B, Human 150 0.35 Binding ≤ 10μM
Z100256 Z100256 Proteasome 150 0.35 Binding ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 3000 0.29 Functional ≤ 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% )