UCSF

ZINC13983251

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) 1.69 5.59 -19.32 3 9 0 128 441.46 6
Lo Low (pH 4.5-6) 1.69 5.82 -42.05 4 9 1 129 442.468 6
Lo Low (pH 4.5-6) 1.69 2.25 -38.2 4 9 1 129 442.468 6

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.72e-01 g/l DrugBank-experimental
Target CDK Selleck Chemicals

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CDK1-1-E Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 2 0.41 Binding ≤ 10μM
CDK2-1-E Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 3 0.40 Binding ≤ 10μM
GSK3B-1-E Glycogen Synthase Kinase-3 Beta (cluster #1 Of 7), Eukaryotic Eukaryotes 8000 0.24 Binding ≤ 10μM
Z104295-1-O Cyclin-dependent Kinase 4/cyclin D1 (cluster #1 Of 2), Other Other 1 0.42 Binding ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 80 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CDK1_HUMAN P06493 Cyclin-dependent Kinase 1, Human 2 0.41 Binding ≤ 1μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 3 0.40 Binding ≤ 1μM
Z104295 Z104295 Cyclin-dependent Kinase 4/cyclin D1 1 0.42 Binding ≤ 1μM
CDK1_HUMAN P06493 Cyclin-dependent Kinase 1, Human 2 0.41 Binding ≤ 10μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 3 0.40 Binding ≤ 10μM
Z104295 Z104295 Cyclin-dependent Kinase 4/cyclin D1 1 0.42 Binding ≤ 10μM
GSK3B_HUMAN P49841 Glycogen Synthase Kinase-3 Beta, Human 8000 0.24 Binding ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 80 0.33 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of ATR in response to replication stress
Activation of NIMA Kinases NEK9, NEK6, NEK7
Activation of the pre-replicative complex
AKT phosphorylates targets in the cytosol
APC truncation mutants have impaired AXIN binding
APC/C:Cdc20 mediated degradation of Cyclin B
AXIN missense mutants destabilize the destruction complex
Beta-catenin phosphorylation cascade
CDK-mediated phosphorylation and removal of Cdc6
Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex
Condensation of Prometaphase Chromosomes
Condensation of Prophase Chromosomes
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 B2 mediated events
Cyclin E associated events during G1/S transition
Degradation of beta-catenin by the destruction complex
Depolymerisation of the Nuclear Lamina
disassembly of the destruction complex and recruitment of AXIN to the membrane
DNA Damage/Telomere Stress Induced Senescence
E2F mediated regulation of DNA replication
E2F-enabled inhibition of pre-replication complex formation
ERK1 activation
Factors involved in megakaryocyte development and platelet production
G0 and Early G1
G1/S-Specific Transcription
G2 Phase
G2/M DNA replication checkpoint
Golgi Cisternae Pericentriolar Stack Reorganization
Loss of Nlp from mitotic centrosomes
Loss of proteins required for interphase microtubule organization from the ce
MASTL Facilitates Mitotic Progression
Meiotic recombination
misspliced GSK3beta mutants stabilize beta-catenin
Nuclear Pore Complex (NPC) Disassembly
Orc1 removal from chromatin
p53-Dependent G1 DNA Damage Response
Phosphorylation of Emi1
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
Phosphorylation of the APC/C
Recruitment of mitotic centrosome proteins and complexes
Recruitment of NuMA to mitotic centrosomes
Regulation of APC/C activators between G1/S and early anaphase
Regulation of HSF1-mediated heat shock response
Regulation of PLK1 Activity at G2/M Transition
Resolution of Sister Chromatid Cohesion
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.