UCSF

ZINC03982130

Substance Information

In ZINC since Heavy atoms Benign functionality
January 6th, 2006 26 No

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) 1.53 2.55 -11.63 3 7 0 113 364.394 1
Hi High (pH 8-9.5) 1.53 3.55 -52.89 2 7 -1 116 363.386 1
Hi High (pH 8-9.5) 1.53 3.38 -51.25 2 7 -1 116 363.386 1
Hi High (pH 8-9.5) 1.53 2.51 -53.76 2 7 -1 116 363.386 1
Hi High (pH 8-9.5) 1.53 4.47 -53.61 2 7 -1 116 363.386 1

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ALK-1-E ALK Tyrosine Kinase Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 763 0.33 Binding ≤ 10μM
KIT-1-E Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 303 0.35 Binding ≤ 10μM
LCK-3-E Tyrosine-protein Kinase LCK (cluster #3 Of 4), Eukaryotic Eukaryotes 750 0.33 Binding ≤ 10μM
MAPK5-1-E MAP Kinase-activated Protein Kinase 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 640 0.33 Binding ≤ 10μM
MK01-1-E Mitogen-activated Protein Kinase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 950 0.32 Binding ≤ 10μM
MP2K2-1-E Dual Specificity Mitogen-activated Protein Kinase Kinase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 15 0.42 Binding ≤ 10μM
TYK2-1-E Tyrosine-protein Kinase TYK2 (cluster #1 Of 1), Eukaryotic Eukaryotes 4100 0.29 Binding ≤ 10μM
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 57 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ALK_HUMAN Q9UM73 ALK Tyrosine Kinase Receptor, Human 763 0.33 Binding ≤ 1μM
MP2K2_HUMAN P36507 Dual Specificity Mitogen-activated Protein Kinase Kinase 2, Human 15 0.42 Binding ≤ 1μM
MK01_HUMAN P28482 MAP Kinase ERK2, Human 950 0.32 Binding ≤ 1μM
MAPK5_HUMAN Q8IW41 MAP Kinase-activated Protein Kinase 5, Human 640 0.33 Binding ≤ 1μM
KIT_HUMAN P10721 Stem Cell Growth Factor Receptor, Human 303 0.35 Binding ≤ 1μM
LCK_HUMAN P06239 Tyrosine-protein Kinase LCK, Human 750 0.33 Binding ≤ 1μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 2 0.47 Binding ≤ 1μM
ALK_HUMAN Q9UM73 ALK Tyrosine Kinase Receptor, Human 763 0.33 Binding ≤ 10μM
MP2K2_HUMAN P36507 Dual Specificity Mitogen-activated Protein Kinase Kinase 2, Human 15 0.42 Binding ≤ 10μM
MK01_HUMAN P28482 MAP Kinase ERK2, Human 950 0.32 Binding ≤ 10μM
MAPK5_HUMAN Q8IW41 MAP Kinase-activated Protein Kinase 5, Human 640 0.33 Binding ≤ 10μM
KIT_HUMAN P10721 Stem Cell Growth Factor Receptor, Human 303 0.35 Binding ≤ 10μM
LCK_HUMAN P06239 Tyrosine-protein Kinase LCK, Human 6200 0.28 Binding ≤ 10μM
TYK2_HUMAN P29597 Tyrosine-protein Kinase TYK2, Human 4100 0.29 Binding ≤ 10μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 2 0.47 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of the AP-1 family of transcription factors
Advanced glycosylation endproduct receptor signaling
CD28 co-stimulation
CD28 dependent PI3K/Akt signaling
CD28 dependent Vav1 pathway
Constitutive PI3K/AKT Signaling in Cancer
CREB phosphorylation through the activation of Ras
CTLA4 inhibitory signaling
DAP12 signaling
Downstream TCR signaling
EPHA-mediated growth cone collapse
ERK/MAPK targets
ERK2 activation
ERKs are inactivated
FCERI mediated MAPK activation
Gastrin-CREB signalling pathway via PKC and MAPK
Generation of second messenger molecules
Golgi Cisternae Pericentriolar Stack Reorganization
GPVI-mediated activation cascade
Growth hormone receptor signaling
Integrin cell surface interactions
Interferon alpha/beta signaling
Interleukin-2 signaling
Interleukin-6 signaling
MEK activation
NCAM signaling for neurite out-growth
Nef and signal transduction
Nef Mediated CD4 Down-regulation
Negative regulation of FGFR signaling
Neurophilin interactions with VEGF and VEGFR
Oncogene Induced Senescence
Oxidative Stress Induced Senescence
PD-1 signaling
PECAM1 interactions
phospho-PLA2 pathway
Phosphorylation of CD3 and TCR zeta chains
PIP3 activates AKT signaling
RAF phosphorylates MEK
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 KIT signaling
RSK activation
Senescence-Associated Secretory Phenotype (SASP)
Signal attenuation
Signal transduction by L1
Signaling by FGFR
Signaling by SCF-KIT
Thrombin signalling through proteinase activated receptors (PARs)
Translocation of ZAP-70 to Immunological synapse
Uptake and function of anthrax toxins
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.