UCSF

ZINC13519344

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2008 26 No

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) 4.51 6.16 -13.22 3 5 0 82 404.223 0

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNB1-2-E G2/mitotic-specific Cyclin B1 (cluster #2 Of 2), Eukaryotic Eukaryotes 300 0.35 Binding ≤ 10μM
CCNB2-2-E G2/mitotic-specific Cyclin B2 (cluster #2 Of 2), Eukaryotic Eukaryotes 300 0.35 Binding ≤ 10μM
CCNB3-2-E G2/mitotic-specific Cyclin B3 (cluster #2 Of 2), Eukaryotic Eukaryotes 300 0.35 Binding ≤ 10μM
CCNE1-2-E G1/S-specific Cyclin E1 (cluster #2 Of 2), Eukaryotic Eukaryotes 220 0.36 Binding ≤ 10μM
CCNE2-2-E G1/S-specific Cyclin E2 (cluster #2 Of 2), Eukaryotic Eukaryotes 220 0.36 Binding ≤ 10μM
CDK1-1-E Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 300 0.35 Binding ≤ 10μM
CDK2-2-E Cyclin-dependent Kinase 2 (cluster #2 Of 5), Eukaryotic Eukaryotes 220 0.36 Binding ≤ 10μM
KAPCA-1-E CAMP-dependent Protein Kinase Alpha-catalytic Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 103 0.38 Binding ≤ 10μM
KAPCB-1-E CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 103 0.38 Binding ≤ 10μM
KAPCG-1-E CAMP-dependent Protein Kinase, Gamma Catalytic Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 103 0.38 Binding ≤ 10μM
KCC2A-1-E CaM Kinase II Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 58 0.39 Binding ≤ 10μM
KCC2B-1-E CaM Kinase II Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 58 0.39 Binding ≤ 10μM
Z104295-1-O Cyclin-dependent Kinase 4/cyclin D1 (cluster #1 Of 2), Other Other 80 0.38 Binding ≤ 10μM
Z80928-5-O HCT-116 (Colon Carcinoma Cells) (cluster #5 Of 9), Other Other 260 0.35 Functional ≤ 10μM
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 710 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCC2A_HUMAN Q9UQM7 CaM Kinase II Alpha, Human 58 0.39 Binding ≤ 1μM
KCC2B_HUMAN Q13554 CaM Kinase II Beta, Human 58 0.39 Binding ≤ 1μM
KAPCA_HUMAN P17612 CAMP-dependent Protein Kinase Alpha-catalytic Subunit, Human 103 0.38 Binding ≤ 1μM
KAPCB_HUMAN P22694 CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit, Human 103 0.38 Binding ≤ 1μM
KAPCG_HUMAN P22612 CAMP-dependent Protein Kinase, Gamma Catalytic Subunit, Human 103 0.38 Binding ≤ 1μM
CDK1_HUMAN P06493 Cyclin-dependent Kinase 1, Human 300 0.35 Binding ≤ 1μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 220 0.36 Binding ≤ 1μM
Z104295 Z104295 Cyclin-dependent Kinase 4/cyclin D1 80 0.38 Binding ≤ 1μM
CCNE1_HUMAN P24864 G1/S-specific Cyclin E1, Human 220 0.36 Binding ≤ 1μM
CCNE2_HUMAN O96020 G1/S-specific Cyclin E2, Human 220 0.36 Binding ≤ 1μM
CCNB1_HUMAN P14635 G2/mitotic-specific Cyclin B1, Human 300 0.35 Binding ≤ 1μM
CCNB2_HUMAN O95067 G2/mitotic-specific Cyclin B2, Human 300 0.35 Binding ≤ 1μM
CCNB3_HUMAN Q8WWL7 G2/mitotic-specific Cyclin B3, Human 300 0.35 Binding ≤ 1μM
KCC2A_HUMAN Q9UQM7 CaM Kinase II Alpha, Human 58 0.39 Binding ≤ 10μM
KCC2B_HUMAN Q13554 CaM Kinase II Beta, Human 58 0.39 Binding ≤ 10μM
KAPCA_HUMAN P17612 CAMP-dependent Protein Kinase Alpha-catalytic Subunit, Human 103 0.38 Binding ≤ 10μM
KAPCB_HUMAN P22694 CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit, Human 103 0.38 Binding ≤ 10μM
KAPCG_HUMAN P22612 CAMP-dependent Protein Kinase, Gamma Catalytic Subunit, Human 103 0.38 Binding ≤ 10μM
CDK1_HUMAN P06493 Cyclin-dependent Kinase 1, Human 300 0.35 Binding ≤ 10μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 220 0.36 Binding ≤ 10μM
Z104295 Z104295 Cyclin-dependent Kinase 4/cyclin D1 80 0.38 Binding ≤ 10μM
CCNE1_HUMAN P24864 G1/S-specific Cyclin E1, Human 220 0.36 Binding ≤ 10μM
CCNE2_HUMAN O96020 G1/S-specific Cyclin E2, Human 220 0.36 Binding ≤ 10μM
CCNB1_HUMAN P14635 G2/mitotic-specific Cyclin B1, Human 300 0.35 Binding ≤ 10μM
CCNB2_HUMAN O95067 G2/mitotic-specific Cyclin B2, Human 300 0.35 Binding ≤ 10μM
CCNB3_HUMAN Q8WWL7 G2/mitotic-specific Cyclin B3, Human 300 0.35 Binding ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 260 0.35 Functional ≤ 10μM
Z81024 Z81024 NCI-H460 (Non-small Cell Lung Carcinoma) 710 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
APC/C:Cdc20 mediated degradation of Cyclin B
Ca2+ pathway
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
CREB phosphorylation through the activation of Adenylate Cyclase
CREB phosphorylation through the activation of CaMKII
CREB phosphorylation through the activation of Ras
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
DARPP-32 events
Depolymerisation of the Nuclear Lamina
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
Glucagon-like Peptide-1 (GLP1) regulates insulin secretion
Gluconeogenesis
Golgi Cisternae Pericentriolar Stack Reorganization
Hormone-sensitive lipase (HSL)-mediated triacylglycerol hydrolysis
HSF1-dependent transactivation
Interferon gamma signaling
Interleukin-3, 5 and GM-CSF signaling
Loss of Nlp from mitotic centrosomes
Loss of proteins required for interphase microtubule organization from the ce
MASTL Facilitates Mitotic Progression
Meiotic recombination
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
PKA activation
PKA activation in glucagon signalling
PKA-mediated phosphorylation of CREB
PKA-mediated phosphorylation of key metabolic factors
Polo-like kinase mediated events
Rap1 signalling
Ras activation uopn Ca2+ infux through NMDA receptor
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 insulin secretion
Regulation of PLK1 Activity at G2/M Transition
Resolution of Sister Chromatid Cohesion
SCF(Skp2)-mediated degradation of p27/p21
Senescence-Associated Secretory Phenotype (SASP)
Trafficking of AMPA receptors
Unblocking of NMDA receptor, glutamate binding and activation
Vasopressin regulates renal water homeostasis via Aquaporins
VEGFA-VEGFR2 Pathway

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