UCSF

ZINC11686663

Substance Information

In ZINC since Heavy atoms Benign functionality
March 4th, 2008 27 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) 2.53 6.67 -46.81 2 8 -1 125 381.38 11

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP1-1-E Caspase-1 (cluster #1 Of 3), Eukaryotic Eukaryotes 20 0.40 Binding ≤ 10μM
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 30 0.39 Binding ≤ 10μM
CASP6-1-E Caspase-6 (cluster #1 Of 1), Eukaryotic Eukaryotes 18 0.40 Binding ≤ 10μM
CASP7-1-E Caspase-7 (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.42 Binding ≤ 10μM
CASP8-1-E Caspase-8 (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.42 Binding ≤ 10μM
CASP9-1-E Caspase-9 (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP1_HUMAN P29466 Caspase-1, Human 20 0.40 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 30 0.39 Binding ≤ 1μM
CASP6_HUMAN P55212 Caspase-6, Human 18 0.40 Binding ≤ 1μM
CASP7_HUMAN P55210 Caspase-7, Human 7 0.42 Binding ≤ 1μM
CASP8_HUMAN Q14790 Caspase-8, Human 7 0.42 Binding ≤ 1μM
CASP9_HUMAN P55211 Caspase-9, Human 5 0.43 Binding ≤ 1μM
CASP1_HUMAN P29466 Caspase-1, Human 20 0.40 Binding ≤ 10μM
CASP3_HUMAN P42574 Caspase-3, Human 30 0.39 Binding ≤ 10μM
CASP6_HUMAN P55212 Caspase-6, Human 18 0.40 Binding ≤ 10μM
CASP7_HUMAN P55210 Caspase-7, Human 7 0.42 Binding ≤ 10μM
CASP8_HUMAN Q14790 Caspase-8, Human 7 0.42 Binding ≤ 10μM
CASP9_HUMAN P55211 Caspase-9, Human 5 0.43 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of caspases through apoptosome-mediated cleavage
Activation of DNA fragmentation factor
Activation, myristolyation of BID and translocation to mitochondria
AKT phosphorylates targets in the cytosol
Apoptotic cleavage of cell adhesion proteins
Apoptotic cleavage of cellular proteins
Apoptotic execution phase
Breakdown of the nuclear lamina
Caspase-8 activation by cleavage
Caspase-mediated cleavage of cytoskeletal proteins
Constitutive PI3K/AKT Signaling in Cancer
Degradation of the extracellular matrix
Dimerization of procaspase-8
FasL/ CD95L signaling
Formation of apoptosome
Interleukin-1 processing
NADE modulates death signalling
NF-kB activation through FADD/RIP-1 pathway mediated by caspase-8 and -10
NOD1/2 Signaling Pathway
Regulation by c-FLIP
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
TRAIL signaling
TRIF-mediated programmed cell death

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