UCSF

ZINC28263624

Substance Information

In ZINC since Heavy atoms Benign functionality
February 25th, 2009 28 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) 2.84 6.78 -19.28 2 8 0 111 396.415 12

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 120 0.35 Binding ≤ 10μM
CASP1-1-E Caspase-1 (cluster #1 Of 3), Eukaryotic Eukaryotes 900 0.30 Binding ≤ 10μM
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 1100 0.30 Binding ≤ 10μM
CATB-1-E Cathepsin B (cluster #1 Of 6), Eukaryotic Eukaryotes 300 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAN1_HUMAN P07384 Calpain 1, Human 120 0.35 Binding ≤ 1μM
CASP1_HUMAN P29466 Caspase-1, Human 900 0.30 Binding ≤ 1μM
CATB_HUMAN P07858 Cathepsin B, Human 300 0.33 Binding ≤ 1μM
CAN1_HUMAN P07384 Calpain 1, Human 120 0.35 Binding ≤ 10μM
CASP1_HUMAN P29466 Caspase-1, Human 900 0.30 Binding ≤ 10μM
CASP3_HUMAN P42574 Caspase-3, Human 1100 0.30 Binding ≤ 10μM
CATB_HUMAN P07858 Cathepsin B, Human 300 0.33 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of caspases through apoptosome-mediated cleavage
Activation of DNA fragmentation factor
Apoptotic cleavage of cell adhesion proteins
Apoptotic cleavage of cellular proteins
Assembly of collagen fibrils and other multimeric structures
Caspase-mediated cleavage of cytoskeletal proteins
Collagen degradation
Degradation of the extracellular matrix
Interleukin-1 processing
MHC class II antigen presentation
NADE modulates death signalling
NOD1/2 Signaling Pathway
Role of DCC in regulating apoptosis
Signaling by Hippo
SMAC binds to IAPs
SMAC-mediated dissociation of IAP:caspase complexes
Stimulation of the cell death response by PAK-2p34
The AIM2 inflammasome
The IPAF inflammasome
The NLRP3 inflammasome
Trafficking and processing of endosomal TLR

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