UCSF

ZINC13493055

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 20th, 2008 28 Yes

Popular Name: 5-(2,6-Dichlorophenyl)-2-((2,4-difluorophenyl)thio)-6H-pyrimido[1,6-b]pyridazin-6-one 5-(2,6-Dichlorophenyl)-2-((2,4-d…

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CAS Numbers: 209410-46-8 , [209410-46-8]

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) 5.47 11.24 -20.07 0 4 0 47 436.27 3 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 5.59e-04 g/l DrugBank-experimental
Purity 95% Fluorochem
Indications NSAID KeyOrganics Bioactives
Target p38 MAPK 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 870 0.30 Binding ≤ 10μM
ABL2-1-E Tyrosine-protein Kinase ABL2 (cluster #1 Of 1), Eukaryotic Eukaryotes 220 0.33 Binding ≤ 10μM
BLK-1-E Tyrosine-protein Kinase BLK (cluster #1 Of 1), Eukaryotic Eukaryotes 3100 0.28 Binding ≤ 10μM
CSF1R-1-E Macrophage Colony-stimulating Factor 1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2600 0.28 Binding ≤ 10μM
DDR1-1-E Epithelial Discoidin Domain-containing Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1100 0.30 Binding ≤ 10μM
EPHA2-1-E Ephrin Type-A Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 2100 0.28 Binding ≤ 10μM
EPHA4-1-E Ephrin Type-A Receptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.25 Binding ≤ 10μM
EPHA5-1-E Ephrin Type-A Receptor 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 1900 0.29 Binding ≤ 10μM
EPHA8-1-E Ephrin Type-A Receptor 8 (cluster #1 Of 1), Eukaryotic Eukaryotes 3100 0.28 Binding ≤ 10μM
EPHB1-1-E Ephrin Type-B Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1600 0.29 Binding ≤ 10μM
EPHB4-1-E Ephrin Type-B Receptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.30 Binding ≤ 10μM
FGR-1-E Tyrosine-protein Kinase FGR (cluster #1 Of 2), Eukaryotic Eukaryotes 1300 0.29 Binding ≤ 10μM
FRK-1-E Tyrosine-protein Kinase FRK (cluster #1 Of 1), Eukaryotic Eukaryotes 3300 0.27 Binding ≤ 10μM
FYN-1-E Tyrosine-protein Kinase FYN (cluster #1 Of 5), Eukaryotic Eukaryotes 2100 0.28 Binding ≤ 10μM
HCK-1-E Tyrosine-protein Kinase HCK (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.25 Binding ≤ 10μM
LCK-1-E Tyrosine-protein Kinase LCK (cluster #1 Of 4), Eukaryotic Eukaryotes 4600 0.27 Binding ≤ 10μM
LYN-1-E Tyrosine-protein Kinase Lyn (cluster #1 Of 1), Eukaryotic Eukaryotes 1700 0.29 Binding ≤ 10μM
MK11-1-E MAP Kinase P38 Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 74 0.36 Binding ≤ 10μM
MK12-1-E MAP Kinase P38 Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 10 0.40 Binding ≤ 10μM
MK13-1-E MAP Kinase P38 Delta (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.40 Binding ≤ 10μM
MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 70 0.36 Binding ≤ 10μM
PGFRB-1-E Platelet-derived Growth Factor Receptor Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 870 0.30 Binding ≤ 10μM
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic Eukaryotes 980 0.30 Binding ≤ 10μM
YES-1-E Tyrosine-protein Kinase YES (cluster #1 Of 1), Eukaryotic Eukaryotes 2600 0.28 Binding ≤ 10μM
MK11-1-E MAP Kinase P38 Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 700 0.31 Functional ≤ 10μM
MK12-1-E MAP Kinase P38 Gamma (cluster #1 Of 1), Eukaryotic Eukaryotes 700 0.31 Functional ≤ 10μM
MK13-1-E MAP Kinase P38 Delta (cluster #1 Of 1), Eukaryotic Eukaryotes 700 0.31 Functional ≤ 10μM
MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 700 0.31 Functional ≤ 10μM
Z80548-1-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other Other 56 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EPHB4_HUMAN P54760 Ephrin Type-B Receptor 4, Human 1000 0.30 Binding ≤ 1μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 0.8 0.45 Binding ≤ 1μM
MK14_MOUSE P47811 MAP Kinase P38 Alpha, Mouse 22 0.38 Binding ≤ 1μM
MK11_HUMAN Q15759 MAP Kinase P38 Beta, Human 0.8 0.45 Binding ≤ 1μM
MK13_HUMAN O15264 MAP Kinase P38 Delta, Human 0.8 0.45 Binding ≤ 1μM
MK12_HUMAN P53778 MAP Kinase P38 Gamma, Human 0.8 0.45 Binding ≤ 1μM
PGFRB_HUMAN P09619 Platelet-derived Growth Factor Receptor Beta, Human 870 0.30 Binding ≤ 1μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 710 0.31 Binding ≤ 1μM
ABL2_HUMAN P42684 Tyrosine-protein Kinase ABL2, Human 220 0.33 Binding ≤ 1μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 980 0.30 Binding ≤ 1μM
EPHA2_HUMAN P29317 Ephrin Type-A Receptor 2, Human 2100 0.28 Binding ≤ 10μM
EPHA4_HUMAN P54764 Ephrin Type-A Receptor 4, Human 10000 0.25 Binding ≤ 10μM
EPHA5_HUMAN P54756 Ephrin Type-A Receptor 5, Human 1900 0.29 Binding ≤ 10μM
EPHA8_HUMAN P29322 Ephrin Type-A Receptor 8, Human 3100 0.28 Binding ≤ 10μM
EPHB1_HUMAN P54762 Ephrin Type-B Receptor 1, Human 1600 0.29 Binding ≤ 10μM
EPHB4_HUMAN P54760 Ephrin Type-B Receptor 4, Human 1000 0.30 Binding ≤ 10μM
DDR1_HUMAN Q08345 Epithelial Discoidin Domain-containing Receptor 1, Human 1100 0.30 Binding ≤ 10μM
CSF1R_HUMAN P07333 Macrophage Colony Stimulating Factor Receptor, Human 2600 0.28 Binding ≤ 10μM
MK14_MOUSE P47811 MAP Kinase P38 Alpha, Mouse 22 0.38 Binding ≤ 10μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 0.8 0.45 Binding ≤ 10μM
MK11_HUMAN Q15759 MAP Kinase P38 Beta, Human 0.8 0.45 Binding ≤ 10μM
MK13_HUMAN O15264 MAP Kinase P38 Delta, Human 0.8 0.45 Binding ≤ 10μM
MK12_HUMAN P53778 MAP Kinase P38 Gamma, Human 0.8 0.45 Binding ≤ 10μM
PGFRB_HUMAN P09619 Platelet-derived Growth Factor Receptor Beta, Human 8400 0.25 Binding ≤ 10μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 1200 0.30 Binding ≤ 10μM
ABL2_HUMAN P42684 Tyrosine-protein Kinase ABL2, Human 1900 0.29 Binding ≤ 10μM
BLK_HUMAN P51451 Tyrosine-protein Kinase BLK, Human 3100 0.28 Binding ≤ 10μM
FGR_HUMAN P09769 Tyrosine-protein Kinase FGR, Human 1200 0.30 Binding ≤ 10μM
FRK_HUMAN P42685 Tyrosine-protein Kinase FRK, Human 3300 0.27 Binding ≤ 10μM
FYN_HUMAN P06241 Tyrosine-protein Kinase FYN, Human 2100 0.28 Binding ≤ 10μM
HCK_HUMAN P08631 Tyrosine-protein Kinase HCK, Human 10000 0.25 Binding ≤ 10μM
LCK_HUMAN P06239 Tyrosine-protein Kinase LCK, Human 1800 0.29 Binding ≤ 10μM
LYN_HUMAN P07948 Tyrosine-protein Kinase Lyn, Human 1700 0.29 Binding ≤ 10μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 5500 0.26 Binding ≤ 10μM
YES_HUMAN P07947 Tyrosine-protein Kinase YES, Human 1600 0.29 Binding ≤ 10μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 150 0.34 Functional ≤ 10μM
MK11_HUMAN Q15759 MAP Kinase P38 Beta, Human 150 0.34 Functional ≤ 10μM
MK13_HUMAN O15264 MAP Kinase P38 Delta, Human 150 0.34 Functional ≤ 10μM
MK12_HUMAN P53778 MAP Kinase P38 Gamma, Human 150 0.34 Functional ≤ 10μM
Z80548 Z80548 THP-1 (Acute Monocytic Leukemia Cells) 150 0.34 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
activated TAK1 mediates p38 MAPK activation
Activation of PPARGC1A (PGC-1alpha) by phosphorylation
Activation of the AP-1 family of transcription factors
ADP signalling through P2Y purinoceptor 1
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
CRMPs in Sema3A signaling
CTLA4 inhibitory signaling
DAP12 signaling
DCC mediated attractive signaling
Downstream signal transduction
Downstream TCR signaling
DSCAM interactions
EPH-ephrin mediated repulsion of cells
EPH-Ephrin signaling
EPHA-mediated growth cone collapse
EPHB-mediated forward signaling
Ephrin signaling
ERK/MAPK targets
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
Interleukin-2 signaling
KSRP destabilizes mRNA
NCAM signaling for neurite out-growth
Nef and signal transduction
Nef Mediated CD4 Down-regulation
Nephrin interactions
Netrin mediated repulsion signals
NOD1/2 Signaling Pathway
Non-integrin membrane-ECM interactions
Oxidative Stress Induced Senescence
p38MAPK events
PD-1 signaling
PECAM1 interactions
Phosphorylation of CD3 and TCR zeta chains
PIP3 activates AKT signaling
Platelet Adhesion to exposed collagen
Platelet sensitization by LDL
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
Sema3A PAK dependent Axon repulsion
SEMA3A-Plexin repulsion signaling by inhibiting Integrin adhesion
Signaling by ERBB2
Signaling by PDGF
Signaling by SCF-KIT
Translocation of ZAP-70 to Immunological synapse
VEGFA-VEGFR2 Pathway

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

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