UCSF

ZINC02047275

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 11th, 2004 21 Yes

Popular Name: PP1 PP1

Find On: PubMed — Wikipedia — Google

CAS Numbers: 172889-26-8 , [172889-26-8]

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) 3.00 8.7 -8.34 2 5 0 70 281.363 2 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 9.53e-02 g/l DrugBank-experimental
Target Src Selleck Chemicals
Indications Src family tyrosine kinase inhibitor KeyOrganics Bioactives
PUBCHEM_PATENT_ID WO2000042042A2 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CSK-1-E Tyrosine-protein Kinase CSK (cluster #1 Of 1), Eukaryotic Eukaryotes 640 0.41 Binding ≤ 10μM
KC1D-1-E Casein Kinase I Delta (cluster #1 Of 1), Eukaryotic Eukaryotes 170 0.45 Binding ≤ 10μM
LCK-1-E Tyrosine-protein Kinase LCK (cluster #1 Of 4), Eukaryotic Eukaryotes 40 0.49 Binding ≤ 10μM
MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 2800 0.37 Binding ≤ 10μM
RIPK2-1-E Serine/threonine-protein Kinase RIPK2 (cluster #1 Of 1), Eukaryotic Eukaryotes 26 0.51 Binding ≤ 10μM
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic Eukaryotes 170 0.45 Binding ≤ 10μM
TIE2-1-E Tyrosine-protein Kinase TIE-2 (cluster #1 Of 2), Eukaryotic Eukaryotes 7000 0.34 Binding ≤ 10μM
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1600 0.39 Binding ≤ 10μM
Z81072-1-O Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other Other 400 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KC1D_HUMAN P48730 Casein Kinase I Delta, Human 170 0.45 Binding ≤ 1μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 1000 0.40 Binding ≤ 1μM
RIPK2_HUMAN O43353 Serine/threonine-protein Kinase RIPK2, Human 26 0.51 Binding ≤ 1μM
CSK_HUMAN P41240 Tyrosine-protein Kinase CSK, Human 640 0.41 Binding ≤ 1μM
LCK_HUMAN P06239 Tyrosine-protein Kinase LCK, Human 151 0.45 Binding ≤ 1μM
LCK_MOUSE P06240 Tyrosine-protein Kinase LCK, Mouse 40 0.49 Binding ≤ 1μM
SRC_CHICK P00523 Tyrosine-protein Kinase SRC, Chick 53 0.49 Binding ≤ 1μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 170 0.45 Binding ≤ 1μM
KC1D_HUMAN P48730 Casein Kinase I Delta, Human 170 0.45 Binding ≤ 10μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 1000 0.40 Binding ≤ 10μM
RIPK2_HUMAN O43353 Serine/threonine-protein Kinase RIPK2, Human 26 0.51 Binding ≤ 10μM
CSK_HUMAN P41240 Tyrosine-protein Kinase CSK, Human 640 0.41 Binding ≤ 10μM
LCK_MOUSE P06240 Tyrosine-protein Kinase LCK, Mouse 40 0.49 Binding ≤ 10μM
LCK_HUMAN P06239 Tyrosine-protein Kinase LCK, Human 151 0.45 Binding ≤ 10μM
SRC_CHICK P00523 Tyrosine-protein Kinase SRC, Chick 53 0.49 Binding ≤ 10μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 170 0.45 Binding ≤ 10μM
TIE2_HUMAN Q02763 Tyrosine-protein Kinase TIE-2, Human 7000 0.34 Binding ≤ 10μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 1600 0.39 Binding ≤ 10μM
Z81072 Z81072 Jurkat (Acute Leukemic T-cells) 1200 0.39 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
c-src mediated regulation of Cx43 function and closure of gap junctions
CD28 co-stimulation
CD28 dependent PI3K/Akt signaling
CD28 dependent Vav1 pathway
CDO in myogenesis
Circadian Clock
Constitutive PI3K/AKT Signaling in Cancer
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
GAB1 signalosome
Generation of second messenger molecules
GP1b-IX-V activation signalling
GPVI-mediated activation cascade
GRB2:SOS provides linkage to MAPK signaling for Integrins
Integrin alphaIIb beta3 signaling
Integrin cell surface interactions
Interleukin-1 signaling
Interleukin-2 signaling
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
NCAM signaling for neurite out-growth
Nef and signal transduction
Nef Mediated CD4 Down-regulation
Netrin mediated repulsion signals
Neurophilin interactions with VEGF and VEGFR
NOD1/2 Signaling Pathway
Oxidative Stress Induced Senescence
p130Cas linkage to MAPK signaling for integrins
p38MAPK events
p75NTR recruits signalling complexes
PD-1 signaling
PECAM1 interactions
Phosphorylation of CD3 and TCR zeta chains
PIP3 activates AKT signaling
Platelet sensitization by LDL
Recruitment of mitotic centrosome proteins and complexes
Regulation of KIT signaling
Regulation of PLK1 Activity at G2/M Transition
Signal regulatory protein (SIRP) family interactions
Signaling by EGFR
Signaling by ERBB2
Signaling by SCF-KIT
TAK1 activates NFkB by phosphorylation and activation of IKKs complex
Thrombin signalling through proteinase activated receptors (PARs)
Tie2 Signaling
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% )

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