UCSF

ZINC12504479

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 16th, 2008 23 Yes

Popular Name: Merck 5 Merck 5

Find On: PubMed — Wikipedia — Google

CAS Numbers: 457081-03-7 , [457081-03-7]

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) 3.03 7.37 -15.5 2 4 0 62 309.344 1 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 7.47e-03 g/l DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CDK2-4-E Cyclin-dependent Kinase 2 (cluster #4 Of 5), Eukaryotic Eukaryotes 3300 0.33 Binding ≤ 10μM
CSK-1-E Tyrosine-protein Kinase CSK (cluster #1 Of 1), Eukaryotic Eukaryotes 2100 0.35 Binding ≤ 10μM
FER-1-E Tyrosine-protein Kinase FER (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.55 Binding ≤ 10μM
FGFR1-1-E Fibroblast Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1480 0.35 Binding ≤ 10μM
FGFR2-1-E Fibroblast Growth Factor Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 940 0.37 Binding ≤ 10μM
FGFR3-1-E Fibroblast Growth Factor Receptor 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 1480 0.35 Binding ≤ 10μM
FGFR4-1-E Fibroblast Growth Factor Receptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 1480 0.35 Binding ≤ 10μM
FYN-1-E Tyrosine-protein Kinase FYN (cluster #1 Of 5), Eukaryotic Eukaryotes 500 0.38 Binding ≤ 10μM
HCK-1-E Tyrosine-protein Kinase HCK (cluster #1 Of 1), Eukaryotic Eukaryotes 7700 0.31 Binding ≤ 10μM
IKKB-1-E Inhibitor Of Nuclear Factor Kappa B Kinase Beta Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.40 Binding ≤ 10μM
JAK1-1-E Tyrosine-protein Kinase JAK1 (cluster #1 Of 1), Eukaryotic Eukaryotes 15 0.48 Binding ≤ 10μM
JAK2-1-E Tyrosine-protein Kinase JAK2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.55 Binding ≤ 10μM
JAK3-2-E Tyrosine-protein Kinase JAK3 (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.51 Binding ≤ 10μM
KAP3-1-E CAMP-dependent Protein Kinase Type II-beta Regulatory Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 7100 0.31 Binding ≤ 10μM
KAPCA-2-E CAMP-dependent Protein Kinase Alpha-catalytic Subunit (cluster #2 Of 4), Eukaryotic Eukaryotes 7100 0.31 Binding ≤ 10μM
KAPCB-2-E CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 7100 0.31 Binding ≤ 10μM
KAPCG-1-E CAMP-dependent Protein Kinase, Gamma Catalytic Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 7100 0.31 Binding ≤ 10μM
KPCA-6-E Protein Kinase C Alpha (cluster #6 Of 6), Eukaryotic Eukaryotes 1200 0.36 Binding ≤ 10μM
MP2K1-1-E Dual Specificity Mitogen-activated Protein Kinase Kinase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 160 0.41 Binding ≤ 10μM
MP2K2-1-E Dual Specificity Mitogen-activated Protein Kinase Kinase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 160 0.41 Binding ≤ 10μM
PGFRA-1-E Platelet-derived Growth Factor Receptor Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 1490 0.35 Binding ≤ 10μM
PGFRB-1-E Platelet-derived Growth Factor Receptor Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 1490 0.35 Binding ≤ 10μM
TYK2-1-E Tyrosine-protein Kinase TYK2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.55 Binding ≤ 10μM
VGFR1-1-E Vascular Endothelial Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1520 0.35 Binding ≤ 10μM
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1400 0.36 Binding ≤ 10μM
VGFR3-1-E Vascular Endothelial Growth Factor Receptor 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 690 0.38 Binding ≤ 10μM
JAK1-1-E Tyrosine-protein Kinase JAK1 (cluster #1 Of 1), Eukaryotic Eukaryotes 52 0.44 Functional ≤ 10μM
JAK3-1-E Tyrosine-protein Kinase JAK3 (cluster #1 Of 1), Eukaryotic Eukaryotes 52 0.44 Functional ≤ 10μM
Z104300-1-O Mitogen-activated Protein Kinase; ERK1/ERK2 (cluster #1 Of 1), Other Other 1780 0.35 Binding ≤ 10μM
Z80109-2-O CTLL (Cytotoxic T-cells) (cluster #2 Of 2), Other Other 52 0.44 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MP2K1_HUMAN Q02750 Dual Specificity Mitogen-activated Protein Kinase Kinase 1, Human 160 0.41 Binding ≤ 1μM
MP2K2_HUMAN P36507 Dual Specificity Mitogen-activated Protein Kinase Kinase 2, Human 160 0.41 Binding ≤ 1μM
FGFR2_HUMAN P21802 Fibroblast Growth Factor Receptor 2, Human 940 0.37 Binding ≤ 1μM
IKKB_HUMAN O14920 Inhibitor Of Nuclear Factor Kappa B Kinase Beta Subunit, Human 300 0.40 Binding ≤ 1μM
FER_HUMAN P16591 Tyrosine-protein Kinase FER, Human 1 0.55 Binding ≤ 1μM
FYN_HUMAN P06241 Tyrosine-protein Kinase FYN, Human 500 0.38 Binding ≤ 1μM
JAK1_HUMAN P23458 Tyrosine-protein Kinase JAK1, Human 15 0.48 Binding ≤ 1μM
JAK1_MOUSE P52332 Tyrosine-protein Kinase JAK1, Mouse 15 0.48 Binding ≤ 1μM
JAK2_HUMAN O60674 Tyrosine-protein Kinase JAK2, Human 1 0.55 Binding ≤ 1μM
JAK3_HUMAN P52333 Tyrosine-protein Kinase JAK3, Human 5 0.51 Binding ≤ 1μM
TYK2_HUMAN P29597 Tyrosine-protein Kinase TYK2, Human 1 0.55 Binding ≤ 1μM
VGFR3_HUMAN P35916 Vascular Endothelial Growth Factor Receptor 3, Human 690 0.38 Binding ≤ 1μM
KAPCA_HUMAN P17612 CAMP-dependent Protein Kinase Alpha-catalytic Subunit, Human 7100 0.31 Binding ≤ 10μM
KAPCB_HUMAN P22694 CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit, Human 7100 0.31 Binding ≤ 10μM
KAP3_BOVIN P31322 CAMP-dependent Protein Kinase Type II-beta Regulatory Subunit, Bovin 7100 0.31 Binding ≤ 10μM
KAPCG_HUMAN P22612 CAMP-dependent Protein Kinase, Gamma Catalytic Subunit, Human 7100 0.31 Binding ≤ 10μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 3300 0.33 Binding ≤ 10μM
MP2K1_HUMAN Q02750 Dual Specificity Mitogen-activated Protein Kinase Kinase 1, Human 160 0.41 Binding ≤ 10μM
MP2K2_HUMAN P36507 Dual Specificity Mitogen-activated Protein Kinase Kinase 2, Human 160 0.41 Binding ≤ 10μM
FGFR1_MOUSE P16092 Fibroblast Growth Factor Receptor 1, Mouse 1480 0.35 Binding ≤ 10μM
FGFR1_HUMAN P11362 Fibroblast Growth Factor Receptor 1, Human 1480 0.35 Binding ≤ 10μM
FGFR2_HUMAN P21802 Fibroblast Growth Factor Receptor 2, Human 1480 0.35 Binding ≤ 10μM
FGFR3_HUMAN P22607 Fibroblast Growth Factor Receptor 3, Human 1480 0.35 Binding ≤ 10μM
FGFR4_HUMAN P22455 Fibroblast Growth Factor Receptor 4, Human 1480 0.35 Binding ≤ 10μM
IKKB_HUMAN O14920 Inhibitor Of Nuclear Factor Kappa B Kinase Beta Subunit, Human 300 0.40 Binding ≤ 10μM
Z104300 Z104300 Mitogen-activated Protein Kinase; ERK1/ERK2 1780 0.35 Binding ≤ 10μM
PGFRA_HUMAN P16234 Platelet-derived Growth Factor Receptor Alpha, Human 1490 0.35 Binding ≤ 10μM
PGFRB_HUMAN P09619 Platelet-derived Growth Factor Receptor Beta, Human 1490 0.35 Binding ≤ 10μM
KPCA_HUMAN P17252 Protein Kinase C Alpha, Human 1200 0.36 Binding ≤ 10μM
CSK_HUMAN P41240 Tyrosine-protein Kinase CSK, Human 2100 0.35 Binding ≤ 10μM
FER_HUMAN P16591 Tyrosine-protein Kinase FER, Human 1 0.55 Binding ≤ 10μM
FYN_HUMAN P06241 Tyrosine-protein Kinase FYN, Human 500 0.38 Binding ≤ 10μM
HCK_HUMAN P08631 Tyrosine-protein Kinase HCK, Human 7700 0.31 Binding ≤ 10μM
JAK1_HUMAN P23458 Tyrosine-protein Kinase JAK1, Human 15 0.48 Binding ≤ 10μM
JAK1_MOUSE P52332 Tyrosine-protein Kinase JAK1, Mouse 15 0.48 Binding ≤ 10μM
JAK2_HUMAN O60674 Tyrosine-protein Kinase JAK2, Human 1 0.55 Binding ≤ 10μM
JAK3_HUMAN P52333 Tyrosine-protein Kinase JAK3, Human 5 0.51 Binding ≤ 10μM
TYK2_HUMAN P29597 Tyrosine-protein Kinase TYK2, Human 1 0.55 Binding ≤ 10μM
VGFR1_HUMAN P17948 Vascular Endothelial Growth Factor Receptor 1, Human 1520 0.35 Binding ≤ 10μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 1400 0.36 Binding ≤ 10μM
VGFR3_HUMAN P35916 Vascular Endothelial Growth Factor Receptor 3, Human 690 0.38 Binding ≤ 10μM
Z80109 Z80109 CTLL (Cytotoxic T-cells) 100 0.43 Functional ≤ 10μM
JAK1_MOUSE P52332 Tyrosine-protein Kinase JAK1, Mouse 100 0.43 Functional ≤ 10μM
JAK3_MOUSE Q62137 Tyrosine-protein Kinase JAK3, Mouse 100 0.43 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Acetylcholine regulates insulin secretion
Activated point mutants of FGFR2
Activation of ATR in response to replication stress
Activation of NF-kappaB in B cells
Activation of the pre-replicative complex
Antigen activates B Cell Receptor (BCR) leading to generation of second messenge
betaKlotho-mediated ligand binding
Ca2+ pathway
Calmodulin induced events
CD28 co-stimulation
CD28 dependent PI3K/Akt signaling
CD28 dependent Vav1 pathway
CDK-mediated phosphorylation and removal of Cdc6
Cell surface interactions at the vascular wall
Constitutive PI3K/AKT Signaling in Cancer
CREB phosphorylation through the activation of Adenylate Cyclase
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
DARPP-32 events
DCC mediated attractive signaling
Depolymerisation of the Nuclear Lamina
Disinhibition of SNARE formation
DNA Damage/Telomere Stress Induced Senescence
Downstream signal transduction
Downstream TCR signaling
EGFR Transactivation by Gastrin
EPH-ephrin mediated repulsion of cells
EPH-Ephrin signaling
EPHA-mediated growth cone collapse
EPHB-mediated forward signaling
Ephrin signaling
ERK1 activation
ERK2 activation
Factors involved in megakaryocyte development and platelet production
FCERI mediated NF-kB activation
FCGR activation
FGFR1c and Klotho ligand binding and activation
FGFR1c ligand binding and activation
FGFR4 ligand binding and activation
FRS2-mediated cascade
G alpha (z) signalling events
G0 and Early G1
G2 Phase
GAB1 signalosome
Glucagon-like Peptide-1 (GLP1) regulates insulin secretion
Gluconeogenesis
GPVI-mediated activation cascade
Growth hormone receptor signaling
Hormone-sensitive lipase (HSL)-mediated triacylglycerol hydrolysis
HuR stabilizes mRNA
IKK complex recruitment mediated by RIP1
Inactivation, recovery and regulation of the phototransduction cascade
Integrin alphaIIb beta3 signaling
Integrin cell surface interactions
Interferon alpha/beta signaling
Interferon gamma signaling
Interleukin receptor SHC signaling
Interleukin-1 signaling
Interleukin-2 signaling
Interleukin-3, 5 and GM-CSF signaling
Interleukin-6 signaling
Interleukin-7 signaling
IRAK1 recruits IKK complex
IRAK1 recruits IKK complex upon TLR7/8 or 9 stimulation
ISG15 antiviral mechanism
Loss of Nlp from mitotic centrosomes
Loss of proteins required for interphase microtubule organization from the ce
Meiotic recombination
MEK activation
NCAM signaling for neurite out-growth
Nef and signal transduction
Negative regulation of FGFR signaling
Nephrin interactions
Netrin mediated repulsion signals
Neurophilin interactions with VEGF and VEGFR
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
p53-Dependent G1 DNA Damage Response
p75NTR recruits signalling complexes
PD-1 signaling
PECAM1 interactions
Phospholipase C-mediated cascade
Phosphorylation of CD3 and TCR zeta chains
Phosphorylation of proteins involved in G1/S transition by active Cyclin E:Cdk2
PI-3K cascade
PI3K Cascade
PIP3 activates AKT signaling
PKA activation
PKA activation in glucagon signalling
PKA-mediated phosphorylation of CREB
PKA-mediated phosphorylation of key metabolic factors
Platelet Adhesion to exposed collagen
Prolactin receptor signaling
RAF phosphorylates MEK
Rap1 signalling
Recruitment of mitotic centrosome proteins and complexes
Regulation of APC/C activators between G1/S and early anaphase
Regulation of IFNA signaling
Regulation of IFNG signaling
Regulation of insulin secretion
Regulation of KIT signaling
Regulation of PLK1 Activity at G2/M Transition
Regulation of signaling by CBL
Response to elevated platelet cytosolic Ca2+
RIP-mediated NFkB activation via ZBP1
RMTs methylate histone arginines
Role of LAT2/NTAL/LAB on calcium mobilization
SCF(Skp2)-mediated degradation of p27/p21
Sema3A PAK dependent Axon repulsion
SEMA3A-Plexin repulsion signaling by inhibiting Integrin adhesion
Senescence-Associated Secretory Phenotype (SASP)
SHC-mediated cascade
Signal transduction by L1
Signaling by activated point mutants of FGFR1
Signaling by activated point mutants of FGFR3
Signaling by ERBB2
Signaling by FGFR
Signaling by FGFR mutants
Signaling by FGFR1 amplification mutants
Signaling by FGFR2 amplification mutants
Signaling by FGFR3 mutants
Signaling by FGFR4 mutants
Signaling by Leptin
Signaling by PDGF
Signaling by SCF-KIT
Syndecan interactions
t(4;14) translocations of FGFR3
TAK1 activates NFkB by phosphorylation and activation of IKKs complex
TRAF6 mediated NF-kB activation
Trafficking of GluR2-containing AMPA receptors
Uptake and function of anthrax toxins
Vasopressin regulates renal water homeostasis via Aquaporins
VEGF binds to VEGFR leading to receptor dimerization
VEGFA-VEGFR2 Pathway
VEGFR2 mediated cell proliferation
WNT5A-dependent internalization of FZD4

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

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