UCSF

ZINC14806879

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 15th, 2008 18 No

Popular Name: SU9516 SU9516

Find On: PubMed — Wikipedia — Google

CAS Numbers: 377090-84-1 , 377090-84-1; 666837-93-0

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) 1.39 5.1 -16.01 2 5 0 71 241.25 2 ↓
Lo Low (pH 4.5-6) 1.39 4.84 -40.96 3 5 1 72 242.258 2 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 3.23e-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
CCNB1-2-E G2/mitotic-specific Cyclin B1 (cluster #2 Of 2), Eukaryotic Eukaryotes 22 0.60 Binding ≤ 10μM
CCNB2-2-E G2/mitotic-specific Cyclin B2 (cluster #2 Of 2), Eukaryotic Eukaryotes 22 0.60 Binding ≤ 10μM
CCNB3-2-E G2/mitotic-specific Cyclin B3 (cluster #2 Of 2), Eukaryotic Eukaryotes 22 0.60 Binding ≤ 10μM
CDK1-1-E Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 55 0.56 Binding ≤ 10μM
CDK2-2-E Cyclin-dependent Kinase 2 (cluster #2 Of 5), Eukaryotic Eukaryotes 35 0.58 Binding ≤ 10μM
CDK4-2-E Cyclin-dependent Kinase 4 (cluster #2 Of 3), Eukaryotic Eukaryotes 300 0.51 Binding ≤ 10μM
CDK5-1-E Cyclin-dependent Kinase 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 65 0.56 Binding ≤ 10μM
E2AK2-1-E Interferon-induced, Double-stranded RNA-activated Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 5000 0.41 Binding ≤ 10μM
GSK3A-2-E Glycogen Synthase Kinase-3 Alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 350 0.50 Binding ≤ 10μM
GSK3B-1-E Glycogen Synthase Kinase-3 Beta (cluster #1 Of 7), Eukaryotic Eukaryotes 350 0.50 Binding ≤ 10μM
RET-1-E Tyrosine-protein Kinase Receptor RET (cluster #1 Of 1), Eukaryotic Eukaryotes 1600 0.45 Binding ≤ 10μM
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 130 0.54 Binding ≤ 10μM
Z50418-2-O Trypanosoma Brucei (cluster #2 Of 6), Other Other 180 0.52 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 7943 0.40 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CDK1_HUMAN P06493 Cyclin-dependent Kinase 1, Human 22 0.60 Binding ≤ 1μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 110 0.54 Binding ≤ 1μM
CDK4_HUMAN P11802 Cyclin-dependent Kinase 4, Human 300 0.51 Binding ≤ 1μM
CDK5_HUMAN Q00535 Cyclin-dependent Kinase 5, Human 65 0.56 Binding ≤ 1μM
CCNB1_HUMAN P14635 G2/mitotic-specific Cyclin B1, Human 22 0.60 Binding ≤ 1μM
CCNB2_HUMAN O95067 G2/mitotic-specific Cyclin B2, Human 22 0.60 Binding ≤ 1μM
CCNB3_HUMAN Q8WWL7 G2/mitotic-specific Cyclin B3, Human 22 0.60 Binding ≤ 1μM
GSK3A_HUMAN P49840 Glycogen Synthase Kinase-3 Alpha, Human 350 0.50 Binding ≤ 1μM
GSK3B_HUMAN P49841 Glycogen Synthase Kinase-3 Beta, Human 350 0.50 Binding ≤ 1μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 130 0.54 Binding ≤ 1μM
CDK1_HUMAN P06493 Cyclin-dependent Kinase 1, Human 22 0.60 Binding ≤ 10μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 110 0.54 Binding ≤ 10μM
CDK4_HUMAN P11802 Cyclin-dependent Kinase 4, Human 300 0.51 Binding ≤ 10μM
CDK5_HUMAN Q00535 Cyclin-dependent Kinase 5, Human 65 0.56 Binding ≤ 10μM
CCNB1_HUMAN P14635 G2/mitotic-specific Cyclin B1, Human 22 0.60 Binding ≤ 10μM
CCNB2_HUMAN O95067 G2/mitotic-specific Cyclin B2, Human 22 0.60 Binding ≤ 10μM
CCNB3_HUMAN Q8WWL7 G2/mitotic-specific Cyclin B3, Human 22 0.60 Binding ≤ 10μM
GSK3A_HUMAN P49840 Glycogen Synthase Kinase-3 Alpha, Human 350 0.50 Binding ≤ 10μM
GSK3B_HUMAN P49841 Glycogen Synthase Kinase-3 Beta, Human 350 0.50 Binding ≤ 10μM
E2AK2_HUMAN P19525 Interferon-induced, Double-stranded RNA-activated Protein Kinase, Human 5000 0.41 Binding ≤ 10μM
RET_HUMAN P07949 Tyrosine-protein Kinase Receptor RET, Human 1600 0.45 Binding ≤ 10μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 130 0.54 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 6309.57344 0.40 Functional ≤ 10μM
Z50418 Z50418 Trypanosoma Brucei 180 0.52 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 D associated events in G1
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
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
Golgi Cisternae Pericentriolar Stack Reorganization
Inhibition of PKR
Integrin cell surface interactions
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
Oncogene Induced Senescence
Orc1 removal from chromatin
Oxidative Stress Induced Senescence
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
Polo-like kinase mediated events
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
RMTs methylate histone arginines
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
Transcriptional regulation of white adipocyte differentiation
truncations of AMER1 destabilize the destruction complex
Ubiquitin-dependent degradation of Cyclin D1
VEGF binds to VEGFR leading to receptor dimerization
VEGFA-VEGFR2 Pathway
VEGFR2 mediated cell proliferation
XBP1(S) activates chaperone genes

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

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