UCSF

ZINC49878620

Substance Information

In ZINC since Heavy atoms Benign functionality
October 11th, 2010 33 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) 3.80 10.72 -20.91 0 7 0 107 519.435 4

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP1-2-E Caspase-1 (cluster #2 Of 3), Eukaryotic Eukaryotes 5350 0.22 Binding ≤ 10μM
CASP3-2-E Caspase-3 (cluster #2 Of 2), Eukaryotic Eukaryotes 1993 0.24 Binding ≤ 10μM
CASP6-1-E Caspase-6 (cluster #1 Of 1), Eukaryotic Eukaryotes 230 0.28 Binding ≤ 10μM
CASP7-1-E Caspase-7 (cluster #1 Of 1), Eukaryotic Eukaryotes 5100 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP6_HUMAN P55212 Caspase-6, Human 230 0.28 Binding ≤ 1μM
CASP1_HUMAN P29466 Caspase-1, Human 5350 0.22 Binding ≤ 10μM
CASP3_HUMAN P42574 Caspase-3, Human 1993 0.24 Binding ≤ 10μM
CASP6_HUMAN P55212 Caspase-6, Human 230 0.28 Binding ≤ 10μM
CASP7_HUMAN P55210 Caspase-7, Human 5100 0.22 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
Breakdown of the nuclear lamina
Caspase-mediated cleavage of cytoskeletal proteins
Degradation of the extracellular matrix
Interleukin-1 processing
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

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

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