UCSF

ZINC45284575

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 28th, 2010 20 No

Popular Name: 7,8-dimethoxy-5-methyl-benzo[e]isoindole-1,3-dione 7,8-dimethoxy-5-methyl-benzo[e]i…

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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) 2.30 3.36 -10.15 1 5 0 68 271.272 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNA1-1-E Cyclin A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 787 0.43 Binding ≤ 10μM
CCNA2-1-E Cyclin A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 787 0.43 Binding ≤ 10μM
CDK2-1-E Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 787 0.43 Binding ≤ 10μM
GSK3B-1-E Glycogen Synthase Kinase-3 Beta (cluster #1 Of 7), Eukaryotic Eukaryotes 270 0.46 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCNA1_HUMAN P78396 Cyclin A1, Human 787 0.43 Binding ≤ 1μM
CCNA2_HUMAN P20248 Cyclin A2, Human 787 0.43 Binding ≤ 1μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 787 0.43 Binding ≤ 1μM
GSK3B_HUMAN P49841 Glycogen Synthase Kinase-3 Beta, Human 259 0.46 Binding ≤ 1μM
CCNA1_HUMAN P78396 Cyclin A1, Human 787 0.43 Binding ≤ 10μM
CCNA2_HUMAN P20248 Cyclin A2, Human 787 0.43 Binding ≤ 10μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 787 0.43 Binding ≤ 10μM
GSK3B_HUMAN P49841 Glycogen Synthase Kinase-3 Beta, Human 259 0.46 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of ATR in response to replication stress
Activation of the pre-replicative complex
AKT phosphorylates targets in the cytosol
APC truncation mutants have impaired AXIN binding
AXIN missense mutants destabilize the destruction complex
Beta-catenin phosphorylation cascade
CDK-mediated phosphorylation and removal of Cdc6
Constitutive PI3K/AKT Signaling in Cancer
CRMPs in Sema3A signaling
Cyclin A/B1 associated events during G2/M transition
Cyclin A:Cdk2-associated events at S phase entry
Cyclin E associated events during G1/S transition
Degradation of beta-catenin by the destruction complex
disassembly of the destruction complex and recruitment of AXIN to the membrane
DNA Damage/Telomere Stress Induced Senescence
E2F mediated regulation of DNA replication
Factors involved in megakaryocyte development and platelet production
G0 and Early G1
G1/S-Specific Transcription
G2 Phase
Meiotic recombination
misspliced GSK3beta mutants stabilize beta-catenin
Orc1 removal from chromatin
p53-Dependent G1 DNA Damage Response
Phosphorylation of proteins involved in G1/S transition by active Cyclin E:Cdk2
Phosphorylation of proteins involved in the G2/M transition by Cyclin A:Cdc2 com
Regulation of APC/C activators between G1/S and early anaphase
Regulation of HSF1-mediated heat shock response
S33 mutants of beta-catenin aren't phosphorylated
S37 mutants of beta-catenin aren't phosphorylated
S45 mutants of beta-catenin aren't phosphorylated
SCF(Skp2)-mediated degradation of p27/p21
Senescence-Associated Secretory Phenotype (SASP)
T41 mutants of beta-catenin aren't phosphorylated
truncations of AMER1 destabilize the destruction complex

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

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