Substance Information

In ZINC since Heavy atoms Benign functionality
March 9th, 2009 32 Yes

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) 3.15 4.7 -21.1 3 10 0 134 471.93 3

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AAKB1-1-E AMP-activated Protein Kinase, Beta-1 Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 1539 0.25 Binding ≤ 10μM
AKT1-2-E RAC-alpha Serine/threonine-protein Kinase (cluster #2 Of 3), Eukaryotic Eukaryotes 3698 0.24 Binding ≤ 10μM
AKT2-2-E Serine/threonine-protein Kinase AKT2 (cluster #2 Of 2), Eukaryotic Eukaryotes 4800 0.23 Binding ≤ 10μM
AKT3-2-E Serine/threonine-protein Kinase AKT3 (cluster #2 Of 2), Eukaryotic Eukaryotes 7157 0.23 Binding ≤ 10μM
CDK2-1-E Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 3088 0.24 Binding ≤ 10μM
CHK1-1-E Serine/threonine-protein Kinase Chk1 (cluster #1 Of 2), Eukaryotic Eukaryotes 4 0.37 Binding ≤ 10μM
DYR1A-3-E Dual Specificity Tyrosine-phosphorylation-regulated Kinase 1A (cluster #3 Of 3), Eukaryotic Eukaryotes 3401 0.24 Binding ≤ 10μM
GSK3A-1-E Glycogen Synthase Kinase-3 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 911 0.26 Binding ≤ 10μM
IRAK1-1-E Interleukin-1 Receptor-associated Kinase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 3011 0.24 Binding ≤ 10μM
KIT-1-E Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1119 0.26 Binding ≤ 10μM
KS6A4-1-E Ribosomal Protein S6 Kinase Alpha 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 949 0.26 Binding ≤ 10μM
MAPK2-1-E MAP Kinase-activated Protein Kinase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 3886 0.24 Binding ≤ 10μM
MARK2-1-E MAP/microtubule Affinity-regulating Kinase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 4266 0.23 Binding ≤ 10μM
MK13-1-E MAP Kinase P38 Delta (cluster #1 Of 1), Eukaryotic Eukaryotes 6812 0.23 Binding ≤ 10μM
PDK1-1-E Pyruvate Dehydrogenase Kinase Isoform 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 3482 0.24 Binding ≤ 10μM
PIM1-1-E Serine/threonine-protein Kinase PIM1 (cluster #1 Of 1), Eukaryotic Eukaryotes 9182 0.22 Binding ≤ 10μM
PLK1-1-E Serine/threonine-protein Kinase PLK1 (cluster #1 Of 1), Eukaryotic Eukaryotes 6560 0.23 Binding ≤ 10μM
PLK3-1-E Serine/threonine-protein Kinase PLK3 (cluster #1 Of 1), Eukaryotic Eukaryotes 1085 0.26 Binding ≤ 10μM
SGK1-1-E Serine/threonine-protein Kinase Sgk1 (cluster #1 Of 2), Eukaryotic Eukaryotes 8176 0.22 Binding ≤ 10μM
SRPK1-1-E Serine/threonine-protein Kinase SRPK1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2307 0.25 Binding ≤ 10μM
TOPK-1-E PDZ-binding Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 5195 0.23 Binding ≤ 10μM
VGFR3-1-E Vascular Endothelial Growth Factor Receptor 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 6846 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GSK3A_HUMAN P49840 Glycogen Synthase Kinase-3 Alpha, Human 911 0.26 Binding ≤ 1μM
KS6A4_HUMAN O75676 Ribosomal Protein S6 Kinase Alpha 4, Human 949 0.26 Binding ≤ 1μM
CHK1_HUMAN O14757 Serine/threonine-protein Kinase Chk1, Human 4 0.37 Binding ≤ 1μM
AAKB1_HUMAN Q9Y478 AMP-activated Protein Kinase, Beta-1 Subunit, Human 1539 0.25 Binding ≤ 10μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 3088 0.24 Binding ≤ 10μM
DYR1A_HUMAN Q13627 Dual-specificity Tyrosine-phosphorylation Regulated Kinase 1A, Human 3401 0.24 Binding ≤ 10μM
GSK3A_HUMAN P49840 Glycogen Synthase Kinase-3 Alpha, Human 911 0.26 Binding ≤ 10μM
IRAK1_HUMAN P51617 Interleukin-1 Receptor-associated Kinase 1, Human 3011 0.24 Binding ≤ 10μM
MK13_HUMAN O15264 MAP Kinase P38 Delta, Human 6812 0.23 Binding ≤ 10μM
MAPK2_HUMAN P49137 MAP Kinase-activated Protein Kinase 2, Human 3886 0.24 Binding ≤ 10μM
MARK2_HUMAN Q7KZI7 MAP/microtubule Affinity-regulating Kinase 2, Human 4266 0.23 Binding ≤ 10μM
TOPK_HUMAN Q96KB5 PDZ-binding Kinase, Human 5195 0.23 Binding ≤ 10μM
PDK1_HUMAN Q15118 Pyruvate Dehydrogenase Kinase Isoform 1, Human 3482 0.24 Binding ≤ 10μM
KS6A4_HUMAN O75676 Ribosomal Protein S6 Kinase Alpha 4, Human 949 0.26 Binding ≤ 10μM
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 3698 0.24 Binding ≤ 10μM
AKT2_HUMAN P31751 Serine/threonine-protein Kinase AKT2, Human 4800 0.23 Binding ≤ 10μM
AKT3_HUMAN Q9Y243 Serine/threonine-protein Kinase AKT3, Human 7157 0.23 Binding ≤ 10μM
CHK1_HUMAN O14757 Serine/threonine-protein Kinase Chk1, Human 4 0.37 Binding ≤ 10μM
PIM1_HUMAN P11309 Serine/threonine-protein Kinase PIM1, Human 9182 0.22 Binding ≤ 10μM
PLK1_HUMAN P53350 Serine/threonine-protein Kinase PLK1, Human 6560 0.23 Binding ≤ 10μM
PLK3_HUMAN Q9H4B4 Serine/threonine-protein Kinase PLK3, Human 1085 0.26 Binding ≤ 10μM
SGK1_HUMAN O00141 Serine/threonine-protein Kinase Sgk1, Human 8176 0.22 Binding ≤ 10μM
SRPK1_HUMAN Q96SB4 Serine/threonine-protein Kinase SRPK1, Human 2307 0.25 Binding ≤ 10μM
KIT_HUMAN P10721 Stem Cell Growth Factor Receptor, Human 1119 0.26 Binding ≤ 10μM
VGFR3_HUMAN P35916 Vascular Endothelial Growth Factor Receptor 3, Human 6846 0.23 Binding ≤ 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 BAD and translocation to mitochondria
Activation of NIMA Kinases NEK9, NEK6, NEK7
Activation of PKB
Activation of PPARGC1A (PGC-1alpha) by phosphorylation
Activation of the pre-replicative complex
AKT phosphorylates targets in the cytosol
AKT phosphorylates targets in the nucleus
AKT-mediated inactivation of FOXO1A
APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins
Butyrate Response Factor 1 (BRF1) destabilizes mRNA
CD28 dependent PI3K/Akt signaling
CDK-mediated phosphorylation and removal of Cdc6
Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex
Condensation of Prophase Chromosomes
Constitutive PI3K/AKT Signaling in Cancer
CREB phosphorylation
CTLA4 inhibitory signaling
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
deactivation of the beta-catenin transactivating complex
DNA Damage/Telomere Stress Induced Senescence
Downregulation of ERBB2:ERBB3 signaling
DSCAM interactions
eNOS activation
Factors involved in megakaryocyte development and platelet production
G beta:gamma signalling through PI3Kgamma
G0 and Early G1
G2 Phase
G2/M DNA damage checkpoint
Golgi Cisternae Pericentriolar Stack Reorganization
GPVI-mediated activation cascade
Inhibition of TSC complex formation by PKB
Integrin alphaIIb beta3 signaling
Interleukin-1 signaling
IRAK1 recruits IKK complex
IRAK1 recruits IKK complex upon TLR7/8 or 9 stimulation
JNK (c-Jun kinases) phosphorylation and activation mediated by activated human
KSRP destabilizes mRNA
Loss of Nlp from mitotic centrosomes
Loss of proteins required for interphase microtubule organization from the ce
Meiotic recombination
Mitotic Metaphase/Anaphase Transition
Mitotic Prometaphase
Mitotic Telophase/Cytokinesis
MyD88 cascade initiated on plasma membrane
MyD88 dependent cascade initiated on endosome
MyD88:Mal cascade initiated on plasma membrane
Negative regulation of the PI3K/AKT network
NF-kB is activated and signals survival
NOD1/2 Signaling Pathway
Orc1 removal from chromatin
Oxidative Stress Induced Senescence
p38MAPK events
p53-Dependent G1 DNA Damage Response
p75NTR recruits signalling complexes
PDE3B signalling
Phosphorylation of Emi1
Phosphorylation of proteins involved in G1/S transition by active Cyclin E:Cdk2
Phosphorylation of the APC/C
PIP3 activates AKT signaling
Polo-like kinase mediated events
Recruitment of mitotic centrosome proteins and complexes
Recycling pathway of L1
Regulation of AMPK activity via LKB1
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
Regulation of pyruvate dehydrogenase (PDH) complex
Regulation of Rheb GTPase activity by AMPK
Resolution of Sister Chromatid Cohesion
SCF(Skp2)-mediated degradation of p27/p21
Senescence-Associated Secretory Phenotype (SASP)
Separation of Sister Chromatids
Signaling by SCF-KIT
Stimuli-sensing channels
Synthesis of Leukotrienes (LT) and Eoxins (EX)
TAK1 activates NFkB by phosphorylation and activation of IKKs complex
Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation
TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation
TRAF6 mediated IRF7 activation in TLR7/8 or 9 signaling
Translocation of GLUT4 to the plasma membrane
Tristetraprolin (TTP) destabilizes mRNA
Ubiquitin Mediated Degradation of Phosphorylated Cdc25A
VEGF binds to VEGFR leading to receptor dimerization
VEGFR2 mediated vascular permeability
XBP1(S) activates chaperone genes

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

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