UCSF

ZINC01639355

Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 20 Yes

CAS Numbers: 142273-20-9 , [142273-20-9]

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) 3.72 7.21 -9.5 2 3 0 45 327.181 0

Vendor Notes

Note Type Comments Provided By
Purity >95% Fluorochem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNA2-1-E Cyclin A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 780 0.43 Binding ≤ 10μM
CCNB1-1-E G2/mitotic-specific Cyclin B1 (cluster #1 Of 2), Eukaryotic Eukaryotes 400 0.45 Binding ≤ 10μM
CCNB2-1-E G2/mitotic-specific Cyclin B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 400 0.45 Binding ≤ 10μM
CCNB3-1-E G2/mitotic-specific Cyclin B3 (cluster #1 Of 2), Eukaryotic Eukaryotes 400 0.45 Binding ≤ 10μM
CCNT1-1-E Cyclin T1 (cluster #1 Of 1), Eukaryotic Eukaryotes 64 0.50 Binding ≤ 10μM
CDK1-1-E Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 400 0.45 Binding ≤ 10μM
CDK2-1-E Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 780 0.43 Binding ≤ 10μM
CDK9-1-E Cyclin-dependent Kinase 9 (cluster #1 Of 2), Eukaryotic Eukaryotes 64 0.50 Binding ≤ 10μM
GSK3A-1-E Glycogen Synthase Kinase-3 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 23 0.53 Binding ≤ 10μM
GSK3B-1-E Glycogen Synthase Kinase-3 Beta (cluster #1 Of 7), Eukaryotic Eukaryotes 230 0.46 Binding ≤ 10μM
LCK-1-E Tyrosine-protein Kinase LCK (cluster #1 Of 4), Eukaryotic Eukaryotes 470 0.44 Binding ≤ 10μM
MK01-1-E Mitogen-activated Protein Kinase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 9000 0.35 Binding ≤ 10μM
Z104294-1-O Cyclin-dependent Kinase 5/CDK5 Activator 1 (cluster #1 Of 2), Other Other 850 0.42 Binding ≤ 10μM
Z104296-1-O Cyclin-dependent Kinase 1/cyclin B1 (cluster #1 Of 2), Other Other 400 0.45 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 4000 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCNA2_HUMAN P20248 Cyclin A2, Human 780 0.43 Binding ≤ 1μM
CCNT1_HUMAN O60563 Cyclin T1, Human 64 0.50 Binding ≤ 1μM
CDK1_HUMAN P06493 Cyclin-dependent Kinase 1, Human 400 0.45 Binding ≤ 1μM
Z104296 Z104296 Cyclin-dependent Kinase 1/cyclin B1 400 0.45 Binding ≤ 1μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 780 0.43 Binding ≤ 1μM
Z104294 Z104294 Cyclin-dependent Kinase 5/CDK5 Activator 1 1000 0.42 Binding ≤ 1μM
CDK9_HUMAN P50750 Cyclin-dependent Kinase 9, Human 64 0.50 Binding ≤ 1μM
CCNB1_HUMAN P14635 G2/mitotic-specific Cyclin B1, Human 400 0.45 Binding ≤ 1μM
CCNB2_HUMAN O95067 G2/mitotic-specific Cyclin B2, Human 400 0.45 Binding ≤ 1μM
CCNB3_HUMAN Q8WWL7 G2/mitotic-specific Cyclin B3, Human 400 0.45 Binding ≤ 1μM
GSK3A_HUMAN P49840 Glycogen Synthase Kinase-3 Alpha, Human 23 0.53 Binding ≤ 1μM
GSK3B_HUMAN P49841 Glycogen Synthase Kinase-3 Beta, Human 23 0.53 Binding ≤ 1μM
LCK_HUMAN P06239 Tyrosine-protein Kinase LCK, Human 470 0.44 Binding ≤ 1μM
CCNA2_HUMAN P20248 Cyclin A2, Human 780 0.43 Binding ≤ 10μM
CCNT1_HUMAN O60563 Cyclin T1, Human 64 0.50 Binding ≤ 10μM
CDK1_HUMAN P06493 Cyclin-dependent Kinase 1, Human 400 0.45 Binding ≤ 10μM
Z104296 Z104296 Cyclin-dependent Kinase 1/cyclin B1 400 0.45 Binding ≤ 10μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 780 0.43 Binding ≤ 10μM
Z104294 Z104294 Cyclin-dependent Kinase 5/CDK5 Activator 1 1000 0.42 Binding ≤ 10μM
CDK9_HUMAN P50750 Cyclin-dependent Kinase 9, Human 64 0.50 Binding ≤ 10μM
CCNB1_HUMAN P14635 G2/mitotic-specific Cyclin B1, Human 400 0.45 Binding ≤ 10μM
CCNB2_HUMAN O95067 G2/mitotic-specific Cyclin B2, Human 400 0.45 Binding ≤ 10μM
CCNB3_HUMAN Q8WWL7 G2/mitotic-specific Cyclin B3, Human 400 0.45 Binding ≤ 10μM
GSK3A_HUMAN P49840 Glycogen Synthase Kinase-3 Alpha, Human 23 0.53 Binding ≤ 10μM
GSK3B_HUMAN P49841 Glycogen Synthase Kinase-3 Beta, Human 23 0.53 Binding ≤ 10μM
MK01_HUMAN P28482 MAP Kinase ERK2, Human 9000 0.35 Binding ≤ 10μM
LCK_HUMAN P06239 Tyrosine-protein Kinase LCK, Human 470 0.44 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 10000 0.35 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 AP-1 family of transcription factors
Activation of the pre-replicative complex
Advanced glycosylation endproduct receptor signaling
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
CD28 co-stimulation
CD28 dependent PI3K/Akt signaling
CD28 dependent Vav1 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
Constitutive PI3K/AKT Signaling in Cancer
CREB phosphorylation through the activation of Ras
CRMPs in Sema3A signaling
CTLA4 inhibitory 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
DAP12 signaling
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 TCR signaling
E2F mediated regulation of DNA replication
E2F-enabled inhibition of pre-replication complex formation
ERK/MAPK targets
ERK1 activation
ERK2 activation
ERKs are inactivated
Factors involved in megakaryocyte development and platelet production
FCERI mediated MAPK activation
Formation of HIV elongation complex in the absence of HIV Tat
Formation of HIV-1 elongation complex containing HIV-1 Tat
Formation of RNA Pol II elongation complex
G0 and Early G1
G1/S-Specific Transcription
G2 Phase
G2/M DNA replication checkpoint
Gastrin-CREB signalling pathway via PKC and MAPK
Generation of second messenger molecules
Golgi Cisternae Pericentriolar Stack Reorganization
GPVI-mediated activation cascade
Growth hormone receptor signaling
HIV elongation arrest and recovery
Interactions of Tat with host cellular proteins
Interleukin-2 signaling
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
NCAM signaling for neurite out-growth
Nef and signal transduction
Nef Mediated CD4 Down-regulation
Negative regulation of FGFR signaling
Nuclear Pore Complex (NPC) Disassembly
Oncogene Induced Senescence
Orc1 removal from chromatin
Oxidative Stress Induced Senescence
p53-Dependent G1 DNA Damage Response
Pausing and recovery of HIV elongation
Pausing and recovery of Tat-mediated HIV elongation
PD-1 signaling
PECAM1 interactions
phospho-PLA2 pathway
Phosphorylation of CD3 and TCR zeta chains
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
Polo-like kinase mediated events
Recruitment of mitotic centrosome proteins and complexes
Recruitment of NuMA to mitotic centrosomes
Recycling pathway of L1
Regulation of actin dynamics for phagocytic cup formation
Regulation of APC/C activators between G1/S and early anaphase
Regulation of HSF1-mediated heat shock response
Regulation of KIT signaling
Regulation of PLK1 Activity at G2/M Transition
Resolution of Sister Chromatid Cohesion
RNA Polymerase II Pre-transcription Events
RNA Polymerase II Transcription Elongation
RSK activation
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)
Signal attenuation
Signal transduction by L1
Signaling by FGFR
Signaling by SCF-KIT
SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription
T41 mutants of beta-catenin aren't phosphorylated
Tat-mediated elongation of the HIV-1 transcript
Tat-mediated HIV elongation arrest and recovery
Thrombin signalling through proteinase activated receptors (PARs)
Translocation of ZAP-70 to Immunological synapse
truncations of AMER1 destabilize the destruction complex
XBP1(S) activates chaperone genes

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

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