UCSF

ZINC01386783

Substance Information

In ZINC since Heavy atoms Benign functionality
August 16th, 2004 28 Yes

CAS Numbers: 179248-59-0 , 179248-59-0; 179248-61-4

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) 5.03 1.19 -11.66 1 6 0 65 373.412 6

Vendor Notes

Note Type Comments Provided By
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
RIPK2-1-E Serine/threonine-protein Kinase RIPK2 (cluster #1 Of 1), Eukaryotic Eukaryotes 26 0.38 Binding ≤ 10μM
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic Eukaryotes 180 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
RIPK2_HUMAN O43353 Serine/threonine-protein Kinase RIPK2, Human 26 0.38 Binding ≤ 1μM
SRC_CHICK P00523 Tyrosine-protein Kinase SRC, Chick 180 0.34 Binding ≤ 1μM
RIPK2_HUMAN O43353 Serine/threonine-protein Kinase RIPK2, Human 26 0.38 Binding ≤ 10μM
SRC_CHICK P00523 Tyrosine-protein Kinase SRC, Chick 180 0.34 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
CTLA4 inhibitory 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
GAB1 signalosome
GP1b-IX-V activation signalling
GRB2:SOS provides linkage to MAPK signaling for Integrins
Integrin alphaIIb beta3 signaling
Interleukin-1 signaling
JNK (c-Jun kinases) phosphorylation and activation mediated by activated human
NCAM signaling for neurite out-growth
Netrin mediated repulsion signals
NOD1/2 Signaling Pathway
p130Cas linkage to MAPK signaling for integrins
p38MAPK events
p75NTR recruits signalling complexes
Regulation of KIT signaling
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)
VEGFA-VEGFR2 Pathway
VEGFR2 mediated cell proliferation

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