UCSF

ZINC36124376

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 27 Yes

Popular Name: 5,7-dihydroxy-8-[(3S,4S)-3-hydroxy-1-methyl-4-piperidyl]-2-(1-piperidyl)chromen-4-one 5,7-dihydroxy-8-[(3S,4S)-3-hydro…

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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) -1.55 1.6 -81.22 5 7 2 101 376.453 1 ↓
Hi High (pH 8-9.5) 2.04 3.48 -55.41 4 7 1 99 375.445 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNE1-1-E G1/S-specific Cyclin E1 (cluster #1 Of 2), Eukaryotic Eukaryotes 9690 0.26 Binding ≤ 10μM
CCNE2-1-E G1/S-specific Cyclin E2 (cluster #1 Of 2), Eukaryotic Eukaryotes 9690 0.26 Binding ≤ 10μM
CDK2-1-E Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 9690 0.26 Binding ≤ 10μM
Z104295-1-O Cyclin-dependent Kinase 4/cyclin D1 (cluster #1 Of 2), Other Other 3700 0.28 Binding ≤ 10μM
Z104296-1-O Cyclin-dependent Kinase 1/cyclin B1 (cluster #1 Of 2), Other Other 2500 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104296 Z104296 Cyclin-dependent Kinase 1/cyclin B1 2500 0.29 Binding ≤ 10μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 9690 0.26 Binding ≤ 10μM
Z104295 Z104295 Cyclin-dependent Kinase 4/cyclin D1 3700 0.28 Binding ≤ 10μM
CCNE1_HUMAN P24864 G1/S-specific Cyclin E1, Human 9690 0.26 Binding ≤ 10μM
CCNE2_HUMAN O96020 G1/S-specific Cyclin E2, Human 9690 0.26 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
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
Orc1 removal from chromatin
p53-Dependent G1 DNA Damage Response
Phosphorylation of proteins involved in G1/S transition by active Cyclin E:Cdk2
Regulation of APC/C activators between G1/S and early anaphase
SCF(Skp2)-mediated degradation of p27/p21
Senescence-Associated Secretory Phenotype (SASP)

Rings

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

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