UCSF

ZINC29135069

Substance Information

In ZINC since Heavy atoms Benign functionality
March 10th, 2009 18 Yes

Other Names:

MERIOLIN 8

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) 0.06 5.52 -38.43 3 6 0 90 241.254 1

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNA2-1-E Cyclin A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 1800 0.45 Binding ≤ 10μM
CCNT1-1-E Cyclin T1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1200 0.46 Binding ≤ 10μM
CDK2-5-E Cyclin-dependent Kinase 2 (cluster #5 Of 5), Eukaryotic Eukaryotes 1800 0.45 Binding ≤ 10μM
CDK9-1-E Cyclin-dependent Kinase 9 (cluster #1 Of 2), Eukaryotic Eukaryotes 1200 0.46 Binding ≤ 10μM
DYR1A-1-E Dual Specificity Tyrosine-phosphorylation-regulated Kinase 1A (cluster #1 Of 3), Eukaryotic Eukaryotes 1200 0.46 Binding ≤ 10μM
Z104294-1-O Cyclin-dependent Kinase 5/CDK5 Activator 1 (cluster #1 Of 2), Other Other 5500 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCNA2_HUMAN P20248 Cyclin A2, Human 1800 0.45 Binding ≤ 10μM
CCNT1_HUMAN O60563 Cyclin T1, Human 1200 0.46 Binding ≤ 10μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 1800 0.45 Binding ≤ 10μM
Z104294 Z104294 Cyclin-dependent Kinase 5/CDK5 Activator 1 5500 0.41 Binding ≤ 10μM
CDK9_HUMAN P50750 Cyclin-dependent Kinase 9, Human 1200 0.46 Binding ≤ 10μM
DYR1A_RAT Q63470 Dual Specificity Tyrosine-phosphorylation-regulated Kinase 1A, Rat 1200 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
CDK-mediated phosphorylation and removal of Cdc6
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
DNA Damage/Telomere Stress Induced Senescence
Factors involved in megakaryocyte development and platelet production
Formation of HIV elongation complex in the absence of HIV Tat
Formation of HIV-1 elongation complex containing HIV-1 Tat
Formation of RNA Pol II elongation complex
G0 and Early G1
G2 Phase
HIV elongation arrest and recovery
Interactions of Tat with host cellular proteins
Meiotic recombination
Orc1 removal from chromatin
p53-Dependent G1 DNA Damage Response
Pausing and recovery of HIV elongation
Pausing and recovery of Tat-mediated HIV elongation
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
RNA Polymerase II Pre-transcription Events
RNA Polymerase II Transcription Elongation
SCF(Skp2)-mediated degradation of p27/p21
Senescence-Associated Secretory Phenotype (SASP)
SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription
Tat-mediated elongation of the HIV-1 transcript
Tat-mediated HIV elongation arrest and recovery

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

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