UCSF

ZINC38995988

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 2nd, 2010 28 Yes

Popular Name: AT9283 AT9283

Find On: PubMed — Wikipedia — Google

CAS Numbers: 896466-04-9 , [896466-04-9]

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) 1.23 2.15 -10.32 4 9 0 111 381.44 5 ↓
Lo Low (pH 4.5-6) 1.23 4.38 -50.13 5 9 1 112 382.448 5 ↓
Lo Low (pH 4.5-6) 1.23 4.72 -95.17 6 9 2 113 383.456 5 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.11e-02 g/l DrugBank-experimental
Target Bcr-Abl, JAK, Aurora Kinase Selleck Chemicals

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ABL1-1-E Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.42 Binding ≤ 10μM
AURKA-2-E Serine/threonine-protein Kinase Aurora-A (cluster #2 Of 3), Eukaryotic Eukaryotes 3 0.43 Binding ≤ 10μM
AURKB-1-E Serine/threonine-protein Kinase Aurora-B (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.43 Binding ≤ 10μM
FGFR1-1-E Fibroblast Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.40 Binding ≤ 10μM
FGFR2-1-E Fibroblast Growth Factor Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.45 Binding ≤ 10μM
FGFR3-1-E Fibroblast Growth Factor Receptor 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.40 Binding ≤ 10μM
FLT3-1-E Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.40 Binding ≤ 10μM
GSK3B-1-E Glycogen Synthase Kinase-3 Beta (cluster #1 Of 7), Eukaryotic Eukaryotes 1 0.45 Binding ≤ 10μM
JAK2-1-E Tyrosine-protein Kinase JAK2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.45 Binding ≤ 10μM
JAK3-2-E Tyrosine-protein Kinase JAK3 (cluster #2 Of 2), Eukaryotic Eukaryotes 1 0.45 Binding ≤ 10μM
KPCD1-1-E Protein Kinase C Mu (cluster #1 Of 3), Eukaryotic Eukaryotes 10 0.40 Binding ≤ 10μM
KS6A2-1-E Ribosomal Protein S6 Kinase Alpha 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.45 Binding ≤ 10μM
KS6A3-1-E Ribosomal Protein S6 Kinase Alpha 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.45 Binding ≤ 10μM
KS6A4-1-E Ribosomal Protein S6 Kinase Alpha 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.40 Binding ≤ 10μM
MERTK-1-E Proto-oncogene Tyrosine-protein Kinase MER (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.45 Binding ≤ 10μM
PDK1-1-E Pyruvate Dehydrogenase Kinase Isoform 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 10 0.40 Binding ≤ 10μM
RET-1-E Tyrosine-protein Kinase Receptor RET (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.45 Binding ≤ 10μM
ST17A-1-E Serine/threonine-protein Kinase 17A (cluster #1 Of 2), Eukaryotic Eukaryotes 10 0.40 Binding ≤ 10μM
TYK2-1-E Tyrosine-protein Kinase TYK2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.45 Binding ≤ 10μM
VGFR1-1-E Vascular Endothelial Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.40 Binding ≤ 10μM
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 10 0.40 Binding ≤ 10μM
VGFR3-1-E Vascular Endothelial Growth Factor Receptor 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.45 Binding ≤ 10μM
YES-1-E Tyrosine-protein Kinase YES (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.45 Binding ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 12 0.40 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FGFR1_HUMAN P11362 Fibroblast Growth Factor Receptor 1, Human 10 0.40 Binding ≤ 1μM
FGFR2_HUMAN P21802 Fibroblast Growth Factor Receptor 2, Human 1 0.45 Binding ≤ 1μM
FGFR3_HUMAN P22607 Fibroblast Growth Factor Receptor 3, Human 10 0.40 Binding ≤ 1μM
GSK3B_HUMAN P49841 Glycogen Synthase Kinase-3 Beta, Human 1 0.45 Binding ≤ 1μM
KPCD1_HUMAN Q15139 Protein Kinase C Mu, Human 10 0.40 Binding ≤ 1μM
MERTK_HUMAN Q12866 Proto-oncogene Tyrosine-protein Kinase MER, Human 1 0.45 Binding ≤ 1μM
PDK1_HUMAN Q15118 Pyruvate Dehydrogenase Kinase Isoform 1, Human 10 0.40 Binding ≤ 1μM
KS6A2_HUMAN Q15349 Ribosomal Protein S6 Kinase Alpha 2, Human 1 0.45 Binding ≤ 1μM
KS6A3_HUMAN P51812 Ribosomal Protein S6 Kinase Alpha 3, Human 1 0.45 Binding ≤ 1μM
KS6A4_HUMAN O75676 Ribosomal Protein S6 Kinase Alpha 4, Human 10 0.40 Binding ≤ 1μM
ST17A_HUMAN Q9UEE5 Serine/threonine-protein Kinase 17A, Human 10 0.40 Binding ≤ 1μM
AURKA_HUMAN O14965 Serine/threonine-protein Kinase Aurora-A, Human 3 0.43 Binding ≤ 1μM
AURKB_HUMAN Q96GD4 Serine/threonine-protein Kinase Aurora-B, Human 3 0.43 Binding ≤ 1μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 4 0.42 Binding ≤ 1μM
JAK2_HUMAN O60674 Tyrosine-protein Kinase JAK2, Human 1 0.45 Binding ≤ 1μM
JAK3_HUMAN P52333 Tyrosine-protein Kinase JAK3, Human 1 0.45 Binding ≤ 1μM
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 10 0.40 Binding ≤ 1μM
RET_HUMAN P07949 Tyrosine-protein Kinase Receptor RET, Human 1 0.45 Binding ≤ 1μM
TYK2_HUMAN P29597 Tyrosine-protein Kinase TYK2, Human 1 0.45 Binding ≤ 1μM
YES_HUMAN P07947 Tyrosine-protein Kinase YES, Human 1 0.45 Binding ≤ 1μM
VGFR1_HUMAN P17948 Vascular Endothelial Growth Factor Receptor 1, Human 10 0.40 Binding ≤ 1μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 10 0.40 Binding ≤ 1μM
VGFR3_HUMAN P35916 Vascular Endothelial Growth Factor Receptor 3, Human 1 0.45 Binding ≤ 1μM
FGFR1_HUMAN P11362 Fibroblast Growth Factor Receptor 1, Human 10 0.40 Binding ≤ 10μM
FGFR2_HUMAN P21802 Fibroblast Growth Factor Receptor 2, Human 1 0.45 Binding ≤ 10μM
FGFR3_HUMAN P22607 Fibroblast Growth Factor Receptor 3, Human 10 0.40 Binding ≤ 10μM
GSK3B_HUMAN P49841 Glycogen Synthase Kinase-3 Beta, Human 1 0.45 Binding ≤ 10μM
KPCD1_HUMAN Q15139 Protein Kinase C Mu, Human 10 0.40 Binding ≤ 10μM
MERTK_HUMAN Q12866 Proto-oncogene Tyrosine-protein Kinase MER, Human 1 0.45 Binding ≤ 10μM
PDK1_HUMAN Q15118 Pyruvate Dehydrogenase Kinase Isoform 1, Human 10 0.40 Binding ≤ 10μM
KS6A2_HUMAN Q15349 Ribosomal Protein S6 Kinase Alpha 2, Human 1 0.45 Binding ≤ 10μM
KS6A3_HUMAN P51812 Ribosomal Protein S6 Kinase Alpha 3, Human 1 0.45 Binding ≤ 10μM
KS6A4_HUMAN O75676 Ribosomal Protein S6 Kinase Alpha 4, Human 10 0.40 Binding ≤ 10μM
ST17A_HUMAN Q9UEE5 Serine/threonine-protein Kinase 17A, Human 10 0.40 Binding ≤ 10μM
AURKA_HUMAN O14965 Serine/threonine-protein Kinase Aurora-A, Human 3 0.43 Binding ≤ 10μM
AURKB_HUMAN Q96GD4 Serine/threonine-protein Kinase Aurora-B, Human 3 0.43 Binding ≤ 10μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 4 0.42 Binding ≤ 10μM
JAK2_HUMAN O60674 Tyrosine-protein Kinase JAK2, Human 1 0.45 Binding ≤ 10μM
JAK3_HUMAN P52333 Tyrosine-protein Kinase JAK3, Human 1 0.45 Binding ≤ 10μM
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 10 0.40 Binding ≤ 10μM
RET_HUMAN P07949 Tyrosine-protein Kinase Receptor RET, Human 1 0.45 Binding ≤ 10μM
TYK2_HUMAN P29597 Tyrosine-protein Kinase TYK2, Human 1 0.45 Binding ≤ 10μM
YES_HUMAN P07947 Tyrosine-protein Kinase YES, Human 1 0.45 Binding ≤ 10μM
VGFR1_HUMAN P17948 Vascular Endothelial Growth Factor Receptor 1, Human 10 0.40 Binding ≤ 10μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 10 0.40 Binding ≤ 10μM
VGFR3_HUMAN P35916 Vascular Endothelial Growth Factor Receptor 3, Human 1 0.45 Binding ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 12 0.40 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activated point mutants of FGFR2
AKT phosphorylates targets in the cytosol
APC truncation mutants have impaired AXIN binding
APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins
AXIN missense mutants destabilize the destruction complex
Beta-catenin phosphorylation cascade
CD28 co-stimulation
CDO in myogenesis
Cell surface interactions at the vascular wall
Constitutive PI3K/AKT Signaling in Cancer
CREB phosphorylation
CREB phosphorylation through the activation of Ras
CRMPs in Sema3A signaling
CTLA4 inhibitory signaling
Degradation of beta-catenin by the destruction complex
disassembly of the destruction complex and recruitment of AXIN to the membrane
EPH-ephrin mediated repulsion of cells
EPH-Ephrin signaling
EPHA-mediated growth cone collapse
EPHB-mediated forward signaling
ERK/MAPK targets
Factors involved in megakaryocyte development and platelet production
FCGR activation
Gastrin-CREB signalling pathway via PKC and MAPK
Growth hormone receptor signaling
Integrin cell surface interactions
Interferon alpha/beta signaling
Interferon gamma signaling
Interleukin receptor SHC signaling
Interleukin-2 signaling
Interleukin-3, 5 and GM-CSF signaling
Interleukin-6 signaling
Interleukin-7 signaling
misspliced GSK3beta mutants stabilize beta-catenin
Mitotic Prometaphase
Neurophilin interactions with VEGF and VEGFR
PECAM1 interactions
Prolactin receptor signaling
Recycling pathway of L1
Regulation of actin dynamics for phagocytic cup formation
Regulation of HSF1-mediated heat shock response
Regulation of IFNA signaling
Regulation of IFNG signaling
Regulation of KIT signaling
Regulation of PLK1 Activity at G2/M Transition
Regulation of pyruvate dehydrogenase (PDH) complex
Regulation of signaling by CBL
Resolution of Sister Chromatid Cohesion
RMTs methylate histone arginines
Role of Abl in Robo-Slit signaling
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
Senescence-Associated Secretory Phenotype (SASP)
Separation of Sister Chromatids
Signaling by activated point mutants of FGFR1
Signaling by activated point mutants of FGFR3
Signaling by ERBB2
Signaling by FGFR mutants
Signaling by FGFR2 amplification mutants
Signaling by FGFR3 mutants
Signaling by Leptin
Signaling by SCF-KIT
Sphingolipid de novo biosynthesis
t(4;14) translocations of FGFR3
T41 mutants of beta-catenin aren't phosphorylated
truncations of AMER1 destabilize the destruction complex
VEGF binds to VEGFR leading to receptor dimerization
VEGFA-VEGFR2 Pathway
VEGFR2 mediated cell proliferation

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

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