UCSF

ZINC45289225

Substance Information

In ZINC since Heavy atoms Benign functionality
July 28th, 2010 25 No

Other Names:

DNC009914

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) 3.83 9.42 -16.99 2 5 0 66 355.463 3

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AAPK1-1-E AMP-activated Protein Kinase, Alpha-1 Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 110 0.39 Binding ≤ 10μM
AAPK2-1-E AMP-activated Protein Kinase, Alpha-2 Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 110 0.39 Binding ≤ 10μM
AURKB-1-E Serine/threonine-protein Kinase Aurora-B (cluster #1 Of 2), Eukaryotic Eukaryotes 19 0.43 Binding ≤ 10μM
AURKC-1-E Serine/threonine-protein Kinase Aurora-C (cluster #1 Of 2), Eukaryotic Eukaryotes 17 0.44 Binding ≤ 10μM
BRSK2-1-E BR Serine/threonine-protein Kinase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 100 0.39 Binding ≤ 10μM
LCK-1-E Tyrosine-protein Kinase LCK (cluster #1 Of 4), Eukaryotic Eukaryotes 150 0.38 Binding ≤ 10μM
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic Eukaryotes 100 0.39 Binding ≤ 10μM
STK3-1-E Serine/threonine-protein Kinase MST2 (cluster #1 Of 2), Eukaryotic Eukaryotes 110 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AAPK1_RAT P54645 AMP-activated Protein Kinase, Alpha-1 Subunit, Rat 110 0.39 Binding ≤ 1μM
AAPK2_RAT Q09137 AMP-activated Protein Kinase, Alpha-2 Subunit, Rat 110 0.39 Binding ≤ 1μM
BRSK2_HUMAN Q8IWQ3 BR Serine/threonine-protein Kinase 2, Human 100 0.39 Binding ≤ 1μM
AURKB_HUMAN Q96GD4 Serine/threonine-protein Kinase Aurora-B, Human 19 0.43 Binding ≤ 1μM
AURKC_HUMAN Q9UQB9 Serine/threonine-protein Kinase Aurora-C, Human 17 0.44 Binding ≤ 1μM
STK3_HUMAN Q13188 Serine/threonine-protein Kinase MST2, Human 110 0.39 Binding ≤ 1μM
LCK_MOUSE P06240 Tyrosine-protein Kinase LCK, Mouse 150 0.38 Binding ≤ 1μM
SRC_CHICK P00523 Tyrosine-protein Kinase SRC, Chick 100 0.39 Binding ≤ 1μM
AAPK1_RAT P54645 AMP-activated Protein Kinase, Alpha-1 Subunit, Rat 110 0.39 Binding ≤ 10μM
AAPK2_RAT Q09137 AMP-activated Protein Kinase, Alpha-2 Subunit, Rat 110 0.39 Binding ≤ 10μM
BRSK2_HUMAN Q8IWQ3 BR Serine/threonine-protein Kinase 2, Human 100 0.39 Binding ≤ 10μM
AURKB_HUMAN Q96GD4 Serine/threonine-protein Kinase Aurora-B, Human 19 0.43 Binding ≤ 10μM
AURKC_HUMAN Q9UQB9 Serine/threonine-protein Kinase Aurora-C, Human 17 0.44 Binding ≤ 10μM
STK3_HUMAN Q13188 Serine/threonine-protein Kinase MST2, Human 110 0.39 Binding ≤ 10μM
LCK_MOUSE P06240 Tyrosine-protein Kinase LCK, Mouse 150 0.38 Binding ≤ 10μM
SRC_CHICK P00523 Tyrosine-protein Kinase SRC, Chick 100 0.39 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
ADP signalling through P2Y purinoceptor 1
APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins
c-src mediated regulation of Cx43 function and closure of gap junctions
CD28 co-stimulation
CD28 dependent PI3K/Akt signaling
CD28 dependent Vav1 pathway
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
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
Interleukin-2 signaling
Mitotic Prometaphase
NCAM signaling for neurite out-growth
Netrin mediated repulsion signals
p130Cas linkage to MAPK signaling for integrins
p38MAPK events
PD-1 signaling
Phosphorylation of CD3 and TCR zeta chains
PIP3 activates AKT signaling
Regulation of AMPK activity via LKB1
Regulation of KIT signaling
Regulation of Rheb GTPase activity by AMPK
Resolution of Sister Chromatid Cohesion
Separation of Sister Chromatids
Signal regulatory protein (SIRP) family interactions
Signaling by EGFR
Signaling by ERBB2
Signaling by Hippo
Signaling by SCF-KIT
Thrombin signalling through proteinase activated receptors (PARs)
Translocation of ZAP-70 to Immunological synapse
VEGFA-VEGFR2 Pathway
VEGFR2 mediated cell proliferation

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

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