UCSF

ZINC35880991

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 14th, 2009 34 Yes

Popular Name: VX-11e VX-11e

Find On: PubMed — Wikipedia — Google

CAS Number: 896720-20-0

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) 5.08 9.8 -17.86 4 7 0 103 500.361 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AURKA-1-E Serine/threonine-protein Kinase Aurora-A (cluster #1 Of 3), Eukaryotic Eukaryotes 540 0.26 Binding ≤ 10μM
CDK2-1-E Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 852 0.25 Binding ≤ 10μM
FLT3-1-E Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic Eukaryotes 1400 0.24 Binding ≤ 10μM
M3K7-1-E Mitogen-activated Protein Kinase Kinase Kinase 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.23 Binding ≤ 10μM
MK01-1-E Mitogen-activated Protein Kinase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.36 Binding ≤ 10μM
MK10-1-E C-Jun N-terminal Kinase 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 1400 0.24 Binding ≤ 10μM
ROCK1-1-E Rho-associated Protein Kinase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 1400 0.24 Binding ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 48 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 852 0.25 Binding ≤ 1μM
MK01_HUMAN P28482 MAP Kinase ERK2, Human 2 0.36 Binding ≤ 1μM
AURKA_HUMAN O14965 Serine/threonine-protein Kinase Aurora-A, Human 540 0.26 Binding ≤ 1μM
MK10_HUMAN P53779 C-Jun N-terminal Kinase 3, Human 1400 0.24 Binding ≤ 10μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 852 0.25 Binding ≤ 10μM
MK01_HUMAN P28482 MAP Kinase ERK2, Human 2 0.36 Binding ≤ 10μM
M3K7_HUMAN O43318 Mitogen-activated Protein Kinase Kinase Kinase 7, Human 3000 0.23 Binding ≤ 10μM
ROCK1_HUMAN Q13464 Rho-associated Protein Kinase 1, Human 1400 0.24 Binding ≤ 10μM
AURKA_HUMAN O14965 Serine/threonine-protein Kinase Aurora-A, Human 540 0.26 Binding ≤ 10μM
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 1400 0.24 Binding ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 48 0.30 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
activated TAK1 mediates p38 MAPK activation
Activation of ATR in response to replication stress
Activation of NF-kappaB in B cells
Activation of the AP-1 family of transcription factors
Activation of the pre-replicative complex
Advanced glycosylation endproduct receptor signaling
APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins
Apoptotic cleavage of cellular proteins
Ca2+ pathway
CDK-mediated phosphorylation and removal of Cdc6
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 E associated events during G1/S transition
DNA Damage/Telomere Stress Induced Senescence
Downstream TCR signaling
EPHA-mediated growth cone collapse
EPHB-mediated forward signaling
ERK/MAPK targets
ERK2 activation
ERKs are inactivated
Factors involved in megakaryocyte development and platelet production
FCERI mediated MAPK activation
FCERI mediated NF-kB activation
G alpha (12/13) signalling events
G0 and Early G1
G2 Phase
Gastrin-CREB signalling pathway via PKC and MAPK
Golgi Cisternae Pericentriolar Stack Reorganization
Growth hormone receptor signaling
Interleukin-1 signaling
IRAK2 mediated activation of TAK1 complex
IRAK2 mediated activation of TAK1 complex upon TLR7/8 or 9 stimulation
JNK (c-Jun kinases) phosphorylation and activation mediated by activated human
Meiotic recombination
NCAM signaling for neurite out-growth
Negative regulation of FGFR signaling
NOD1/2 Signaling Pathway
Oncogene Induced Senescence
Orc1 removal from chromatin
Oxidative Stress Induced Senescence
p53-Dependent G1 DNA Damage Response
phospho-PLA2 pathway
Phosphorylation of proteins involved in G1/S transition by active Cyclin E:Cdk2
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 PLK1 Activity at G2/M Transition
RSK activation
SCF(Skp2)-mediated degradation of p27/p21
Sema4D induced cell migration and growth-cone collapse
Senescence-Associated Secretory Phenotype (SASP)
Signal attenuation
Signal transduction by L1
Signaling by FGFR
TAK1 activates NFkB by phosphorylation and activation of IKKs complex
Thrombin signalling through proteinase activated receptors (PARs)
TRAF6 mediated induction of TAK1 complex
VEGFA-VEGFR2 Pathway

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