UCSF

ZINC28702706

Substance Information

In ZINC since Heavy atoms Benign functionality
March 6th, 2009 34 Yes

Other Names:

TG-100435

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) 7.04 15.64 -40.91 2 6 1 64 495.434 7
Hi High (pH 8-9.5) 7.04 13.09 -11.61 1 6 0 63 494.426 7

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 20 0.32 Binding ≤ 10μM
EPHB4-1-E Ephrin Type-B Receptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 64 0.30 Binding ≤ 10μM
FGFR2-1-E Fibroblast Growth Factor Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 493 0.26 Binding ≤ 10μM
LCK-1-E Tyrosine-protein Kinase LCK (cluster #1 Of 4), Eukaryotic Eukaryotes 29 0.31 Binding ≤ 10μM
LYN-1-E Tyrosine-protein Kinase Lyn (cluster #1 Of 1), Eukaryotic Eukaryotes 26 0.31 Binding ≤ 10μM
PGFRB-1-E Platelet-derived Growth Factor Receptor Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 2090 0.23 Binding ≤ 10μM
RET-1-E Tyrosine-protein Kinase Receptor RET (cluster #1 Of 1), Eukaryotic Eukaryotes 407 0.26 Binding ≤ 10μM
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic Eukaryotes 28 0.31 Binding ≤ 10μM
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 784 0.25 Binding ≤ 10μM
YES-1-E Tyrosine-protein Kinase YES (cluster #1 Of 1), Eukaryotic Eukaryotes 13 0.32 Binding ≤ 10μM
Z100733-1-O CT26 (Colon Carcinoma Cells) (cluster #1 Of 1), Other Other 750 0.25 Functional ≤ 10μM
Z80186-6-O K562 (Erythroleukemia Cells) (cluster #6 Of 11), Other Other 215 0.27 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 85 0.29 Functional ≤ 10μM
Z80682-11-O A549 (Lung Carcinoma Cells) (cluster #11 Of 11), Other Other 900 0.25 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 240 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EPHB4_HUMAN P54760 Ephrin Type-B Receptor 4, Human 63.8 0.30 Binding ≤ 1μM
FGFR2_HUMAN P21802 Fibroblast Growth Factor Receptor 2, Human 493 0.26 Binding ≤ 1μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 19.4 0.32 Binding ≤ 1μM
LCK_HUMAN P06239 Tyrosine-protein Kinase LCK, Human 29.4 0.31 Binding ≤ 1μM
LYN_HUMAN P07948 Tyrosine-protein Kinase Lyn, Human 25.9 0.31 Binding ≤ 1μM
RET_HUMAN P07949 Tyrosine-protein Kinase Receptor RET, Human 407 0.26 Binding ≤ 1μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 11 0.33 Binding ≤ 1μM
YES_HUMAN P07947 Tyrosine-protein Kinase YES, Human 10 0.33 Binding ≤ 1μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 130 0.28 Binding ≤ 1μM
EPHB4_HUMAN P54760 Ephrin Type-B Receptor 4, Human 63.8 0.30 Binding ≤ 10μM
FGFR2_HUMAN P21802 Fibroblast Growth Factor Receptor 2, Human 493 0.26 Binding ≤ 10μM
PGFRB_HUMAN P09619 Platelet-derived Growth Factor Receptor Beta, Human 2090 0.23 Binding ≤ 10μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 19.4 0.32 Binding ≤ 10μM
LCK_HUMAN P06239 Tyrosine-protein Kinase LCK, Human 29.4 0.31 Binding ≤ 10μM
LYN_HUMAN P07948 Tyrosine-protein Kinase Lyn, Human 25.9 0.31 Binding ≤ 10μM
RET_HUMAN P07949 Tyrosine-protein Kinase Receptor RET, Human 407 0.26 Binding ≤ 10μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 11 0.33 Binding ≤ 10μM
YES_HUMAN P07947 Tyrosine-protein Kinase YES, Human 10 0.33 Binding ≤ 10μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 130 0.28 Binding ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 900 0.25 Functional ≤ 10μM
Z100733 Z100733 CT26 (Colon Carcinoma Cells) 750 0.25 Functional ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 215 0.27 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 85 0.29 Functional ≤ 10μM
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 240 0.27 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activated point mutants of FGFR2
Antigen activates B Cell Receptor (BCR) leading to generation of second messenge
CD28 co-stimulation
CD28 dependent PI3K/Akt signaling
CD28 dependent Vav1 pathway
CDO in myogenesis
Cell surface interactions at the vascular wall
Constitutive PI3K/AKT Signaling in Cancer
CTLA4 inhibitory signaling
DAP12 signaling
Downstream signal transduction
Downstream TCR signaling
EPH-ephrin mediated repulsion of cells
EPH-Ephrin signaling
EPHA-mediated growth cone collapse
EPHB-mediated forward signaling
Ephrin signaling
Factors involved in megakaryocyte development and platelet production
Fc epsilon receptor (FCERI) signaling
FCERI mediated Ca+2 mobilization
FCERI mediated MAPK activation
FCERI mediated NF-kB activation
FCGR activation
Generation of second messenger molecules
GPVI-mediated activation cascade
Growth hormone receptor signaling
Integrin cell surface interactions
Interleukin-2 signaling
Nef and signal transduction
Nef Mediated CD4 Down-regulation
Neurophilin interactions with VEGF and VEGFR
PD-1 signaling
PECAM1 interactions
Phosphorylation of CD3 and TCR zeta chains
PIP3 activates AKT signaling
Platelet Adhesion to exposed collagen
Regulation of actin dynamics for phagocytic cup formation
Regulation of KIT signaling
Regulation of signaling by CBL
Role of Abl in Robo-Slit signaling
Role of LAT2/NTAL/LAB on calcium mobilization
Signaling by ERBB2
Signaling by FGFR mutants
Signaling by FGFR2 amplification mutants
Signaling by PDGF
Signaling by SCF-KIT
Translocation of ZAP-70 to Immunological synapse
VEGF binds to VEGFR leading to receptor dimerization
VEGFA-VEGFR2 Pathway
VEGFR2 mediated cell proliferation

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