UCSF

ZINC49067053

Substance Information

In ZINC since Heavy atoms Benign functionality
September 23rd, 2010 20 Yes

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) 4.13 8.47 -33.8 1 2 1 23 307.2 2
Mid Mid (pH 6-8) 4.13 7.55 -6.29 0 2 0 22 306.192 2

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BRAF-1-E Serine/threonine-protein Kinase B-raf (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.35 Binding ≤ 10μM
CDK2-2-E Cyclin-dependent Kinase 2 (cluster #2 Of 5), Eukaryotic Eukaryotes 10000 0.35 Binding ≤ 10μM
CSF1R-1-E Macrophage Colony-stimulating Factor 1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.35 Binding ≤ 10μM
EGFR-2-E Epidermal Growth Factor Receptor ErbB1 (cluster #2 Of 4), Eukaryotic Eukaryotes 10000 0.35 Binding ≤ 10μM
ERBB2-1-E Receptor Protein-tyrosine Kinase ErbB-2 (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.35 Binding ≤ 10μM
GSK3B-1-E Glycogen Synthase Kinase-3 Beta (cluster #1 Of 7), Eukaryotic Eukaryotes 10000 0.35 Binding ≤ 10μM
IKKA-1-E Inhibitor Of Nuclear Factor Kappa B Kinase Alpha Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.35 Binding ≤ 10μM
IKKB-1-E Inhibitor Of Nuclear Factor Kappa B Kinase Beta Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.35 Binding ≤ 10μM
LCK-3-E Tyrosine-protein Kinase LCK (cluster #3 Of 4), Eukaryotic Eukaryotes 10000 0.35 Binding ≤ 10μM
M3K11-1-E Mitogen-activated Protein Kinase Kinase Kinase 11 (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.35 Binding ≤ 10μM
MK09-1-E C-Jun N-terminal Kinase 2 (cluster #1 Of 3), Eukaryotic Eukaryotes 1259 0.41 Binding ≤ 10μM
MK10-1-E C-Jun N-terminal Kinase 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 251 0.46 Binding ≤ 10μM
MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 7943 0.36 Binding ≤ 10μM
PLK1-1-E Serine/threonine-protein Kinase PLK1 (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.35 Binding ≤ 10μM
ROCK1-1-E Rho-associated Protein Kinase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.35 Binding ≤ 10μM
SGK1-1-E Serine/threonine-protein Kinase Sgk1 (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK10_HUMAN P53779 C-Jun N-terminal Kinase 3, Human 125.892541 0.48 Binding ≤ 1μM
MK09_HUMAN P45984 C-Jun N-terminal Kinase 2, Human 1258.92541 0.41 Binding ≤ 10μM
MK10_HUMAN P53779 C-Jun N-terminal Kinase 3, Human 125.892541 0.48 Binding ≤ 10μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 10000 0.35 Binding ≤ 10μM
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 10000 0.35 Binding ≤ 10μM
GSK3B_HUMAN P49841 Glycogen Synthase Kinase-3 Beta, Human 10000 0.35 Binding ≤ 10μM
IKKA_HUMAN O15111 Inhibitor Of Nuclear Factor Kappa B Kinase Alpha Subunit, Human 10000 0.35 Binding ≤ 10μM
IKKB_HUMAN O14920 Inhibitor Of Nuclear Factor Kappa B Kinase Beta Subunit, Human 10000 0.35 Binding ≤ 10μM
CSF1R_HUMAN P07333 Macrophage Colony Stimulating Factor Receptor, Human 10000 0.35 Binding ≤ 10μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 7943.28235 0.36 Binding ≤ 10μM
M3K11_HUMAN Q16584 Mitogen-activated Protein Kinase Kinase Kinase 11, Human 10000 0.35 Binding ≤ 10μM
ERBB2_HUMAN P04626 Receptor Protein-tyrosine Kinase ErbB-2, Human 10000 0.35 Binding ≤ 10μM
ROCK1_HUMAN Q13464 Rho-associated Protein Kinase 1, Human 10000 0.35 Binding ≤ 10μM
BRAF_HUMAN P15056 Serine/threonine-protein Kinase B-raf, Human 10000 0.35 Binding ≤ 10μM
PLK1_HUMAN P53350 Serine/threonine-protein Kinase PLK1, Human 10000 0.35 Binding ≤ 10μM
SGK1_HUMAN O00141 Serine/threonine-protein Kinase Sgk1, Human 10000 0.35 Binding ≤ 10μM
LCK_HUMAN P06239 Tyrosine-protein Kinase LCK, Human 10000 0.35 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
activated TAK1 mediates p38 MAPK activation
Activation of ATR in response to replication stress
Activation of NF-kappaB in B cells
Activation of NIMA Kinases NEK9, NEK6, NEK7
Activation of PPARGC1A (PGC-1alpha) by phosphorylation
Activation of the AP-1 family of transcription factors
Activation of the pre-replicative complex
ADP signalling through P2Y purinoceptor 1
AKT phosphorylates targets in the cytosol
APC truncation mutants have impaired AXIN binding
APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins
Apoptotic cleavage of cellular proteins
ARMS-mediated activation
AXIN missense mutants destabilize the destruction complex
Beta-catenin phosphorylation cascade
CD28 co-stimulation
CD28 dependent PI3K/Akt signaling
CD28 dependent Vav1 pathway
CDK-mediated phosphorylation and removal of Cdc6
CDO in myogenesis
Condensation of Prophase Chromosomes
Constitutive PI3K/AKT Signaling in Cancer
CREB phosphorylation through the activation of Ras
CRMPs in Sema3A signaling
CTLA4 inhibitory signaling
Cyclin A/B1 associated events during G2/M transition
Cyclin A:Cdk2-associated events at S phase entry
Cyclin E associated events during G1/S transition
DAP12 signaling
Degradation of beta-catenin by the destruction complex
disassembly of the destruction complex and recruitment of AXIN to the membrane
DNA Damage/Telomere Stress Induced Senescence
Downregulation of ERBB2:ERBB3 signaling
Downstream TCR signaling
DSCAM interactions
EGFR downregulation
EGFR interacts with phospholipase C-gamma
EGFR Transactivation by Gastrin
EPHA-mediated growth cone collapse
EPHB-mediated forward signaling
ERK/MAPK targets
Factors involved in megakaryocyte development and platelet production
FCERI mediated MAPK activation
FCERI mediated NF-kB activation
Frs2-mediated activation
G alpha (12/13) signalling events
G0 and Early G1
G2 Phase
GAB1 signalosome
Generation of second messenger molecules
Golgi Cisternae Pericentriolar Stack Reorganization
GPVI-mediated activation cascade
GRB2 events in EGFR signaling
GRB2 events in ERBB2 signaling
GRB7 events in ERBB2 signaling
IKK complex recruitment mediated by RIP1
Interleukin-1 signaling
Interleukin-2 signaling
IRAK1 recruits IKK complex
IRAK1 recruits IKK complex upon TLR7/8 or 9 stimulation
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
Meiotic recombination
misspliced GSK3beta mutants stabilize beta-catenin
Mitotic Metaphase/Anaphase Transition
Mitotic Prometaphase
Mitotic Telophase/Cytokinesis
Nef and signal transduction
Nef Mediated CD4 Down-regulation
NF-kB activation through FADD/RIP-1 pathway mediated by caspase-8 and -10
NF-kB is activated and signals survival
NOD1/2 Signaling Pathway
Orc1 removal from chromatin
Oxidative Stress Induced Senescence
p38MAPK events
p53-Dependent G1 DNA Damage Response
p75NTR recruits signalling complexes
PD-1 signaling
PECAM1 interactions
Phosphorylation of CD3 and TCR zeta chains
Phosphorylation of Emi1
Phosphorylation of proteins involved in G1/S transition by active Cyclin E:Cdk2
Phosphorylation of the APC/C
PI3K events in ERBB2 signaling
PIP3 activates AKT signaling
Platelet sensitization by LDL
PLCG1 events in ERBB2 signaling
Polo-like kinase mediated events
Recruitment of mitotic centrosome proteins and complexes
Regulation of APC/C activators between G1/S and early anaphase
Regulation of HSF1-mediated heat shock response
Regulation of KIT signaling
Regulation of PLK1 Activity at G2/M Transition
Resolution of Sister Chromatid Cohesion
RIP-mediated NFkB activation via ZBP1
S33 mutants of beta-catenin aren't phosphorylated
S37 mutants of beta-catenin aren't phosphorylated
S45 mutants of beta-catenin aren't phosphorylated
SCF(Skp2)-mediated degradation of p27/p21
Sema4D induced cell migration and growth-cone collapse
Senescence-Associated Secretory Phenotype (SASP)
Separation of Sister Chromatids
SHC1 events in EGFR signaling
SHC1 events in ERBB2 signaling
Signal transduction by L1
Signaling by constitutively active EGFR
Signaling by EGFR
Signaling by ERBB2
Signaling by ERBB4
Signaling by SCF-KIT
Signalling to p38 via RIT and RIN
Spry regulation of FGF signaling
Stimuli-sensing channels
T41 mutants of beta-catenin aren't phosphorylated
TAK1 activates NFkB by phosphorylation and activation of IKKs complex
TRAF6 mediated NF-kB activation
Translocation of ZAP-70 to Immunological synapse
truncations of AMER1 destabilize the destruction complex
VEGFA-VEGFR2 Pathway

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

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