UCSF

ZINC01383151

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 16th, 2004 21 Yes

Popular Name: PP2 PP2

Find On: PubMed — Wikipedia — Google

CAS Numbers: 172889-27-9 , [172889-27-9]

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) 3.23 8.55 -7.31 2 5 0 70 301.781 2 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 2.03e-02 g/l DrugBank-experimental
Target Src Selleck Chemicals
Indications Src family tyrosine kinase inhibitor KeyOrganics Bioactives

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 500 0.42 Binding ≤ 10μM
EGFR-1-E Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic Eukaryotes 480 0.42 Binding ≤ 10μM
HCK-1-E Tyrosine-protein Kinase HCK (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.55 Binding ≤ 10μM
KC1D-1-E Casein Kinase I Delta (cluster #1 Of 1), Eukaryotic Eukaryotes 41 0.49 Binding ≤ 10μM
LCK-1-E Tyrosine-protein Kinase LCK (cluster #1 Of 4), Eukaryotic Eukaryotes 31 0.50 Binding ≤ 10μM
RIPK2-1-E Serine/threonine-protein Kinase RIPK2 (cluster #1 Of 1), Eukaryotic Eukaryotes 19 0.51 Binding ≤ 10μM
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic Eukaryotes 500 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KC1D_HUMAN P48730 Casein Kinase I Delta, Human 41 0.49 Binding ≤ 1μM
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 480 0.42 Binding ≤ 1μM
RIPK2_HUMAN O43353 Serine/threonine-protein Kinase RIPK2, Human 19 0.51 Binding ≤ 1μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 500 0.42 Binding ≤ 1μM
HCK_HUMAN P08631 Tyrosine-protein Kinase HCK, Human 5 0.55 Binding ≤ 1μM
LCK_MOUSE P06240 Tyrosine-protein Kinase LCK, Mouse 31 0.50 Binding ≤ 1μM
LCK_HUMAN P06239 Tyrosine-protein Kinase LCK, Human 4 0.56 Binding ≤ 1μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 50 0.49 Binding ≤ 1μM
SRC_CHICK P00523 Tyrosine-protein Kinase SRC, Chick 36 0.50 Binding ≤ 1μM
KC1D_HUMAN P48730 Casein Kinase I Delta, Human 41 0.49 Binding ≤ 10μM
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 480 0.42 Binding ≤ 10μM
RIPK2_HUMAN O43353 Serine/threonine-protein Kinase RIPK2, Human 19 0.51 Binding ≤ 10μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 500 0.42 Binding ≤ 10μM
HCK_HUMAN P08631 Tyrosine-protein Kinase HCK, Human 5 0.55 Binding ≤ 10μM
LCK_MOUSE P06240 Tyrosine-protein Kinase LCK, Mouse 31 0.50 Binding ≤ 10μM
LCK_HUMAN P06239 Tyrosine-protein Kinase LCK, Human 4 0.56 Binding ≤ 10μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 2800 0.37 Binding ≤ 10μM
SRC_CHICK P00523 Tyrosine-protein Kinase SRC, Chick 36 0.50 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
activated TAK1 mediates p38 MAPK activation
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
EGFR downregulation
EGFR interacts with phospholipase C-gamma
EGFR Transactivation by Gastrin
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
FCGR activation
GAB1 signalosome
Generation of second messenger molecules
GP1b-IX-V activation signalling
GPVI-mediated activation cascade
GRB2 events in EGFR signaling
GRB2 events in ERBB2 signaling
GRB2:SOS provides linkage to MAPK signaling for Integrins
Integrin alphaIIb beta3 signaling
Interleukin-1 signaling
Interleukin-2 signaling
JNK (c-Jun kinases) phosphorylation and activation mediated by activated human
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
NOD1/2 Signaling Pathway
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
PI3K events in ERBB2 signaling
PIP3 activates AKT signaling
PLCG1 events in ERBB2 signaling
Recruitment of mitotic centrosome proteins and complexes
Regulation of actin dynamics for phagocytic cup formation
Regulation of KIT signaling
Regulation of PLK1 Activity at G2/M Transition
Regulation of signaling by CBL
Role of Abl in Robo-Slit signaling
SHC1 events in EGFR signaling
SHC1 events in ERBB2 signaling
Signal regulatory protein (SIRP) family interactions
Signal transduction by L1
Signaling by constitutively active EGFR
Signaling by EGFR
Signaling by ERBB2
Signaling by ERBB4
Signaling by SCF-KIT
TAK1 activates NFkB by phosphorylation and activation of IKKs complex
Thrombin signalling through proteinase activated receptors (PARs)
Translocation of ZAP-70 to Immunological synapse
VEGFA-VEGFR2 Pathway
VEGFR2 mediated cell proliferation

Rings

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

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