UCSF

ZINC13683182

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 25 No

Popular Name: 4-nitro-N-(1,3,4-trioxo-7-isoquinolyl)benzamide 4-nitro-N-(1,3,4-trioxo-7-isoqui…

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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) 1.21 5.13 -19.14 2 9 0 142 339.263 3 ↓

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 5670 0.29 Binding ≤ 10μM
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 1380 0.33 Binding ≤ 10μM
CASP6-1-E Caspase-6 (cluster #1 Of 1), Eukaryotic Eukaryotes 2850 0.31 Binding ≤ 10μM
CASP7-1-E Caspase-7 (cluster #1 Of 1), Eukaryotic Eukaryotes 2710 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP2_HUMAN P42575 Caspase-2, Human 5670 0.29 Binding ≤ 10μM
CASP3_HUMAN P42574 Caspase-3, Human 1380 0.33 Binding ≤ 10μM
CASP6_HUMAN P55212 Caspase-6, Human 2850 0.31 Binding ≤ 10μM
CASP7_HUMAN P55210 Caspase-7, Human 2710 0.31 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
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

Rings

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

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