UCSF

ZINC13683263

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 21 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) -0.67 1.95 -53.64 2 8 -1 136 289.223 4

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP2-2-E Caspase-2 (cluster #2 Of 3), Eukaryotic Eukaryotes 859 0.40 Binding ≤ 10μM
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 68 0.48 Binding ≤ 10μM
CASP6-1-E Caspase-6 (cluster #1 Of 1), Eukaryotic Eukaryotes 201 0.45 Binding ≤ 10μM
CASP7-1-E Caspase-7 (cluster #1 Of 1), Eukaryotic Eukaryotes 136 0.46 Binding ≤ 10μM
CASP8-1-E Caspase-8 (cluster #1 Of 1), Eukaryotic Eukaryotes 1120 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP2_HUMAN P42575 Caspase-2, Human 859 0.40 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 68 0.48 Binding ≤ 1μM
CASP6_HUMAN P55212 Caspase-6, Human 201 0.45 Binding ≤ 1μM
CASP7_HUMAN P55210 Caspase-7, Human 136 0.46 Binding ≤ 1μM
CASP2_HUMAN P42575 Caspase-2, Human 859 0.40 Binding ≤ 10μM
CASP3_HUMAN P42574 Caspase-3, Human 68 0.48 Binding ≤ 10μM
CASP6_HUMAN P55212 Caspase-6, Human 201 0.45 Binding ≤ 10μM
CASP7_HUMAN P55210 Caspase-7, Human 136 0.46 Binding ≤ 10μM
CASP8_HUMAN Q14790 Caspase-8, Human 1120 0.40 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
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
Degradation of the extracellular matrix
Dimerization of procaspase-8
FasL/ CD95L signaling
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
TRAIL signaling
TRIF-mediated programmed cell death

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

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