UCSF

ZINC12355112

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 8th, 2008 28 No

Popular Name: Cdk1/2InhibitorIII Cdk1/2InhibitorIII

Find On: PubMed — Wikipedia — Google

CAS Number: 443798-55-8

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) 2.39 7.08 -16.53 6 9 0 141 425.446 6 ↓
Hi High (pH 8-9.5) 2.43 7.94 -52.61 5 9 -1 141 424.438 5 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 8.75e-03 g/l DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNA1-1-E Cyclin A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 1 0.45 Binding ≤ 10μM
CCNA2-1-E Cyclin A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 1 0.45 Binding ≤ 10μM
CCNB1-1-E G2/mitotic-specific Cyclin B1 (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.45 Binding ≤ 10μM
CCNB2-1-E G2/mitotic-specific Cyclin B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.45 Binding ≤ 10μM
CCNB3-1-E G2/mitotic-specific Cyclin B3 (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.45 Binding ≤ 10μM
CDK1-3-E Cyclin-dependent Kinase 1 (cluster #3 Of 4), Eukaryotic Eukaryotes 1 0.45 Binding ≤ 10μM
CDK2-1-E Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 1 0.45 Binding ≤ 10μM
E2AK2-1-E Interferon-induced, Double-stranded RNA-activated Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 1600 0.29 Binding ≤ 10μM
GSK3A-1-E Glycogen Synthase Kinase-3 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 140 0.34 Binding ≤ 10μM
GSK3B-1-E Glycogen Synthase Kinase-3 Beta (cluster #1 Of 7), Eukaryotic Eukaryotes 140 0.34 Binding ≤ 10μM
KAPCA-1-E CAMP-dependent Protein Kinase Alpha-catalytic Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 5200 0.26 Binding ≤ 10μM
KAPCB-1-E CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 5200 0.26 Binding ≤ 10μM
KAPCG-1-E CAMP-dependent Protein Kinase, Gamma Catalytic Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 5200 0.26 Binding ≤ 10μM
KC1A-1-E Casein Kinase I Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 2800 0.28 Binding ≤ 10μM
KC1D-1-E Casein Kinase I Delta (cluster #1 Of 1), Eukaryotic Eukaryotes 2800 0.28 Binding ≤ 10μM
KC1E-1-E Casein Kinase I Epsilon (cluster #1 Of 2), Eukaryotic Eukaryotes 2800 0.28 Binding ≤ 10μM
KC1G1-1-E Casein Kinase I Gamma 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 2800 0.28 Binding ≤ 10μM
KC1G2-1-E Casein Kinase I Gamma 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 2800 0.28 Binding ≤ 10μM
KCC2A-1-E CaM Kinase II Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 8900 0.25 Binding ≤ 10μM
KCC2B-1-E CaM Kinase II Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 8900 0.25 Binding ≤ 10μM
KCC2D-1-E CaM Kinase II Delta (cluster #1 Of 1), Eukaryotic Eukaryotes 8900 0.25 Binding ≤ 10μM
KCC2G-1-E CaM Kinase II Gamma (cluster #1 Of 1), Eukaryotic Eukaryotes 8900 0.25 Binding ≤ 10μM
PGFRA-1-E Platelet-derived Growth Factor Receptor Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 1600 0.29 Binding ≤ 10μM
PGFRB-1-E Platelet-derived Growth Factor Receptor Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 1600 0.29 Binding ≤ 10μM
Q95J97-1-E CAMP-dependent Protein Kinase Alpha-catalytic Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 5200 0.26 Binding ≤ 10μM
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 32 0.37 Binding ≤ 10μM
Z104300-1-O Mitogen-activated Protein Kinase; ERK1/ERK2 (cluster #1 Of 1), Other Other 1000 0.30 Binding ≤ 10μM
Z103203-1-O A375 (cluster #1 Of 3), Other Other 92 0.35 Functional ≤ 10μM
Z80018-2-O A-375 (Malignant Melanoma Cells) (cluster #2 Of 4), Other Other 92 0.35 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 20 0.38 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 35 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCNA1_HUMAN P78396 Cyclin A1, Human 0.5 0.47 Binding ≤ 1μM
CCNA2_HUMAN P20248 Cyclin A2, Human 0.5 0.47 Binding ≤ 1μM
CDK1_HUMAN P06493 Cyclin-dependent Kinase 1, Human 0.6 0.46 Binding ≤ 1μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 0.5 0.47 Binding ≤ 1μM
CCNB1_HUMAN P14635 G2/mitotic-specific Cyclin B1, Human 0.6 0.46 Binding ≤ 1μM
CCNB2_HUMAN O95067 G2/mitotic-specific Cyclin B2, Human 0.6 0.46 Binding ≤ 1μM
CCNB3_HUMAN Q8WWL7 G2/mitotic-specific Cyclin B3, Human 0.6 0.46 Binding ≤ 1μM
GSK3A_HUMAN P49840 Glycogen Synthase Kinase-3 Alpha, Human 140 0.34 Binding ≤ 1μM
GSK3B_HUMAN P49841 Glycogen Synthase Kinase-3 Beta, Human 140 0.34 Binding ≤ 1μM
Z104300 Z104300 Mitogen-activated Protein Kinase; ERK1/ERK2 1000 0.30 Binding ≤ 1μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 32 0.37 Binding ≤ 1μM
VGFR2_MOUSE P35918 Vascular Endothelial Growth Factor Receptor 2, Mouse 32 0.37 Binding ≤ 1μM
KCC2A_HUMAN Q9UQM7 CaM Kinase II Alpha, Human 8900 0.25 Binding ≤ 10μM
KCC2B_HUMAN Q13554 CaM Kinase II Beta, Human 8900 0.25 Binding ≤ 10μM
KCC2D_HUMAN Q13557 CaM Kinase II Delta, Human 8900 0.25 Binding ≤ 10μM
KCC2G_HUMAN Q13555 CaM Kinase II Gamma, Human 8900 0.25 Binding ≤ 10μM
KAPCA_HUMAN P17612 CAMP-dependent Protein Kinase Alpha-catalytic Subunit, Human 5200 0.26 Binding ≤ 10μM
Q95J97_RABIT Q95J97 CAMP-dependent Protein Kinase Alpha-catalytic Subunit, Rabit 5200 0.26 Binding ≤ 10μM
KAPCB_HUMAN P22694 CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit, Human 5200 0.26 Binding ≤ 10μM
KAPCG_HUMAN P22612 CAMP-dependent Protein Kinase, Gamma Catalytic Subunit, Human 5200 0.26 Binding ≤ 10μM
KC1A_HUMAN P48729 Casein Kinase I Alpha, Human 2800 0.28 Binding ≤ 10μM
KC1D_HUMAN P48730 Casein Kinase I Delta, Human 2800 0.28 Binding ≤ 10μM
KC1E_HUMAN P49674 Casein Kinase I Epsilon, Human 2800 0.28 Binding ≤ 10μM
KC1G1_HUMAN Q9HCP0 Casein Kinase I Gamma 1, Human 2800 0.28 Binding ≤ 10μM
KC1G2_HUMAN P78368 Casein Kinase I Gamma 2, Human 2800 0.28 Binding ≤ 10μM
CCNA1_HUMAN P78396 Cyclin A1, Human 0.5 0.47 Binding ≤ 10μM
CCNA2_HUMAN P20248 Cyclin A2, Human 0.5 0.47 Binding ≤ 10μM
CDK1_HUMAN P06493 Cyclin-dependent Kinase 1, Human 0.6 0.46 Binding ≤ 10μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 0.5 0.47 Binding ≤ 10μM
CCNB1_HUMAN P14635 G2/mitotic-specific Cyclin B1, Human 0.6 0.46 Binding ≤ 10μM
CCNB2_HUMAN O95067 G2/mitotic-specific Cyclin B2, Human 0.6 0.46 Binding ≤ 10μM
CCNB3_HUMAN Q8WWL7 G2/mitotic-specific Cyclin B3, Human 0.6 0.46 Binding ≤ 10μM
GSK3A_HUMAN P49840 Glycogen Synthase Kinase-3 Alpha, Human 140 0.34 Binding ≤ 10μM
GSK3B_HUMAN P49841 Glycogen Synthase Kinase-3 Beta, Human 140 0.34 Binding ≤ 10μM
E2AK2_HUMAN P19525 Interferon-induced, Double-stranded RNA-activated Protein Kinase, Human 1600 0.29 Binding ≤ 10μM
Z104300 Z104300 Mitogen-activated Protein Kinase; ERK1/ERK2 1000 0.30 Binding ≤ 10μM
PGFRA_RAT P20786 Platelet-derived Growth Factor Receptor Alpha, Rat 1600 0.29 Binding ≤ 10μM
PGFRB_HUMAN P09619 Platelet-derived Growth Factor Receptor Beta, Human 1600 0.29 Binding ≤ 10μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 32 0.37 Binding ≤ 10μM
VGFR2_MOUSE P35918 Vascular Endothelial Growth Factor Receptor 2, Mouse 32 0.37 Binding ≤ 10μM
Z80018 Z80018 A-375 (Malignant Melanoma Cells) 92 0.35 Functional ≤ 10μM
Z103203 Z103203 A375 92 0.35 Functional ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 20 0.38 Functional ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 35 0.37 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
Ca2+ pathway
CDK-mediated phosphorylation and removal of Cdc6
Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex
Circadian Clock
Condensation of Prometaphase Chromosomes
Condensation of Prophase Chromosomes
Constitutive PI3K/AKT Signaling in Cancer
CREB phosphorylation through the activation of Adenylate Cyclase
CREB phosphorylation through the activation of CaMKII
CREB phosphorylation through the activation of Ras
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
DARPP-32 events
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
Downstream signal transduction
E2F mediated regulation of DNA replication
E2F-enabled inhibition of pre-replication complex formation
EPHA-mediated growth cone collapse
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
Inhibition of PKR
Integrin cell surface interactions
Interferon gamma signaling
Interleukin-3, 5 and GM-CSF signaling
ISG15 antiviral mechanism
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
Neurophilin interactions with VEGF and VEGFR
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
PIP3 activates AKT signaling
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 HSF1-mediated heat shock response
Regulation of insulin secretion
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)
Signaling by PDGF
Sphingolipid de novo biosynthesis
T41 mutants of beta-catenin aren't phosphorylated
Trafficking of AMPA receptors
truncations of AMER1 destabilize the destruction complex
Unblocking of NMDA receptor, glutamate binding and activation
Vasopressin regulates renal water homeostasis via Aquaporins
VEGF binds to VEGFR leading to receptor dimerization
VEGFA-VEGFR2 Pathway
VEGFR2 mediated cell proliferation
WNT mediated activation of DVL
XBP1(S) activates chaperone genes

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

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