UCSF

ZINC53298129

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 19th, 2010 30 Yes

Popular Name: 8-anilino-1-(4-piperidylmethyl)-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxamide 8-anilino-1-(4-piperidylmethyl)-…

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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) 1.72 8.15 -49.23 5 8 1 115 404.498 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CDK2-1-E Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 12 0.37 Binding ≤ 10μM
PDK1-1-E Pyruvate Dehydrogenase Kinase Isoform 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 374 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 12 0.37 Binding ≤ 1μM
PDK1_HUMAN Q15118 Pyruvate Dehydrogenase Kinase Isoform 1, Human 374 0.30 Binding ≤ 1μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 12 0.37 Binding ≤ 10μM
PDK1_HUMAN Q15118 Pyruvate Dehydrogenase Kinase Isoform 1, Human 374 0.30 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
G0 and Early G1
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
Regulation of pyruvate dehydrogenase (PDH) complex
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.