| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 16th, 2008 | 26 | No |
| 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) | 1.38 | 2.34 | -12.73 | 3 | 7 | 0 | 113 | 362.378 | 1 | ↓ |
| Ref Reference (pH 7) | 1.38 | 1.51 | -10.41 | 3 | 7 | 0 | 113 | 362.378 | 1 | ↓ |
| Hi High (pH 8-9.5) | 1.38 | 3.43 | -52.21 | 2 | 7 | -1 | 116 | 361.37 | 1 | ↓ |
| Hi High (pH 8-9.5) | 1.38 | 3.6 | -52.87 | 2 | 7 | -1 | 116 | 361.37 | 1 | ↓ |
| Hi High (pH 8-9.5) | 1.38 | 3.32 | -47.07 | 2 | 7 | -1 | 116 | 361.37 | 1 | ↓ |
| Hi High (pH 8-9.5) | 1.38 | 2.5 | -50.51 | 2 | 7 | -1 | 116 | 361.37 | 1 | ↓ |
| Hi High (pH 8-9.5) | 1.38 | 3.5 | -45.8 | 2 | 7 | -1 | 116 | 361.37 | 1 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| FLT3-1-E | Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 5 | 0.45 | Binding ≤ 10μM |
| GSK3A-2-E | Glycogen Synthase Kinase-3 Alpha (cluster #2 Of 3), Eukaryotic | Eukaryotes | 1900 | 0.31 | Binding ≤ 10μM |
| KIT-1-E | Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 10 | 0.43 | Binding ≤ 10μM |
| M3K7-1-E | Mitogen-activated Protein Kinase Kinase Kinase 7 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 8 | 0.44 | Binding ≤ 10μM |
| MK01-1-E | Mitogen-activated Protein Kinase 1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 1300 | 0.32 | Binding ≤ 10μM |
| MK03-1-E | MAP Kinase ERK1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 1400 | 0.32 | Binding ≤ 10μM |
| MP2K1-3-E | Dual Specificity Mitogen-activated Protein Kinase Kinase 1 (cluster #3 Of 4), Eukaryotic | Eukaryotes | 2 | 0.47 | Binding ≤ 10μM |
| PGFRA-2-E | Platelet-derived Growth Factor Receptor Alpha (cluster #2 Of 2), Eukaryotic | Eukaryotes | 0 | 0.00 | Binding ≤ 10μM |
| PGFRB-1-E | Platelet-derived Growth Factor Receptor Beta (cluster #1 Of 1), Eukaryotic | Eukaryotes | 41 | 0.40 | Binding ≤ 10μM |
| TAB1-1-E | Mitogen-activated Protein Kinase Kinase Kinase 7-interacting Protein 1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 8 | 0.44 | Binding ≤ 10μM |
| TF65-1-E | Nuclear Factor NF-kappa-B P65 Subunit (cluster #1 Of 3), Eukaryotic | Eukaryotes | 250 | 0.36 | Binding ≤ 10μM |
| VGFR1-1-E | Vascular Endothelial Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 12 | 0.43 | Binding ≤ 10μM |
| VGFR2-1-E | Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 0 | 0.00 | Binding ≤ 10μM |
| VGFR3-2-E | Vascular Endothelial Growth Factor Receptor 3 (cluster #2 Of 2), Eukaryotic | Eukaryotes | 1 | 0.48 | Binding ≤ 10μM |
| Z80166-1-O | HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other | Other | 3600 | 0.29 | Functional ≤ 10μM |
| Z80166-1-O | HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other | Other | 4400 | 0.29 | Functional ≤ 10μM |
| Z80224-1-O | MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other | Other | 3800 | 0.29 | Functional ≤ 10μM |
| Z80224-1-O | MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other | Other | 4900 | 0.29 | Functional ≤ 10μM |
| Z80466-1-O | SF268 (cluster #1 Of 4), Other | Other | 5100 | 0.28 | Functional ≤ 10μM |
| Z80466-1-O | SF268 (cluster #1 Of 4), Other | Other | 5600 | 0.28 | Functional ≤ 10μM |
| Z80548-3-O | THP-1 (Acute Monocytic Leukemia Cells) (cluster #3 Of 5), Other | Other | 11 | 0.43 | Functional ≤ 10μM |
| Z81072-1-O | Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other | Other | 7000 | 0.28 | Functional ≤ 10μM |
| Z81245-1-O | MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other | Other | 3300 | 0.30 | Functional ≤ 10μM |
| Z81245-1-O | MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other | Other | 5500 | 0.28 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| MP2K1_HUMAN | Q02750 | Dual Specificity Mitogen-activated Protein Kinase Kinase 1, Human | 2 | 0.47 | Binding ≤ 1μM |
| M3K7_HUMAN | O43318 | Mitogen-activated Protein Kinase Kinase Kinase 7, Human | 8 | 0.44 | Binding ≤ 1μM |
| TAB1_HUMAN | Q15750 | Mitogen-activated Protein Kinase Kinase Kinase 7-interacting Protein 1, Human | 8 | 0.44 | Binding ≤ 1μM |
| TF65_HUMAN | Q04206 | Nuclear Factor NF-kappa-B P65 Subunit, Human | 250 | 0.36 | Binding ≤ 1μM |
| PGFRA_HUMAN | P16234 | Platelet-derived Growth Factor Receptor Alpha, Human | 0.24 | 0.52 | Binding ≤ 1μM |
| PGFRB_HUMAN | P09619 | Platelet-derived Growth Factor Receptor Beta, Human | 41 | 0.40 | Binding ≤ 1μM |
| KIT_HUMAN | P10721 | Stem Cell Growth Factor Receptor, Human | 9.6 | 0.43 | Binding ≤ 1μM |
| FLT3_HUMAN | P36888 | Tyrosine-protein Kinase Receptor FLT3, Human | 4.9 | 0.45 | Binding ≤ 1μM |
| VGFR1_HUMAN | P17948 | Vascular Endothelial Growth Factor Receptor 1, Human | 12 | 0.43 | Binding ≤ 1μM |
| VGFR2_HUMAN | P35968 | Vascular Endothelial Growth Factor Receptor 2, Human | 0.49 | 0.50 | Binding ≤ 1μM |
| VGFR3_HUMAN | P35916 | Vascular Endothelial Growth Factor Receptor 3, Human | 0.5 | 0.50 | Binding ≤ 1μM |
| MP2K1_HUMAN | Q02750 | Dual Specificity Mitogen-activated Protein Kinase Kinase 1, Human | 2 | 0.47 | Binding ≤ 10μM |
| GSK3A_HUMAN | P49840 | Glycogen Synthase Kinase-3 Alpha, Human | 1900 | 0.31 | Binding ≤ 10μM |
| MK03_HUMAN | P27361 | MAP Kinase ERK1, Human | 1400 | 0.32 | Binding ≤ 10μM |
| MK01_HUMAN | P28482 | MAP Kinase ERK2, Human | 1300 | 0.32 | Binding ≤ 10μM |
| M3K7_HUMAN | O43318 | Mitogen-activated Protein Kinase Kinase Kinase 7, Human | 8 | 0.44 | Binding ≤ 10μM |
| TAB1_HUMAN | Q15750 | Mitogen-activated Protein Kinase Kinase Kinase 7-interacting Protein 1, Human | 8 | 0.44 | Binding ≤ 10μM |
| TF65_HUMAN | Q04206 | Nuclear Factor NF-kappa-B P65 Subunit, Human | 250 | 0.36 | Binding ≤ 10μM |
| PGFRA_HUMAN | P16234 | Platelet-derived Growth Factor Receptor Alpha, Human | 0.24 | 0.52 | Binding ≤ 10μM |
| PGFRB_HUMAN | P09619 | Platelet-derived Growth Factor Receptor Beta, Human | 41 | 0.40 | Binding ≤ 10μM |
| KIT_HUMAN | P10721 | Stem Cell Growth Factor Receptor, Human | 9.6 | 0.43 | Binding ≤ 10μM |
| FLT3_HUMAN | P36888 | Tyrosine-protein Kinase Receptor FLT3, Human | 4.9 | 0.45 | Binding ≤ 10μM |
| VGFR1_HUMAN | P17948 | Vascular Endothelial Growth Factor Receptor 1, Human | 12 | 0.43 | Binding ≤ 10μM |
| VGFR2_HUMAN | P35968 | Vascular Endothelial Growth Factor Receptor 2, Human | 0.49 | 0.50 | Binding ≤ 10μM |
| VGFR3_HUMAN | P35916 | Vascular Endothelial Growth Factor Receptor 3, Human | 0.5 | 0.50 | Binding ≤ 10μM |
| Z80166 | Z80166 | HT-29 (Colon Adenocarcinoma Cells) | 3600 | 0.29 | Functional ≤ 10μM |
| Z81072 | Z81072 | Jurkat (Acute Leukemic T-cells) | 5500 | 0.28 | Functional ≤ 10μM |
| Z80224 | Z80224 | MCF7 (Breast Carcinoma Cells) | 3800 | 0.29 | Functional ≤ 10μM |
| Z81245 | Z81245 | MDA-MB-435 (Breast Carcinoma Cells) | 3300 | 0.30 | Functional ≤ 10μM |
| Z80466 | Z80466 | SF268 | 5100 | 0.28 | Functional ≤ 10μM |
| Z80548 | Z80548 | THP-1 (Acute Monocytic Leukemia Cells) | 11 | 0.43 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| activated TAK1 mediates p38 MAPK activation | |
| Activation of NF-kappaB in B cells | |
| Activation of the AP-1 family of transcription factors | |
| Advanced glycosylation endproduct receptor signaling | |
| AKT phosphorylates targets in the cytosol | |
| Ca2+ pathway | |
| Constitutive PI3K/AKT Signaling in Cancer | |
| CREB phosphorylation through the activation of Ras | |
| DEx/H-box helicases activate type I IFN and inflammatory cytokines production | |
| Downstream signal transduction | |
| Downstream TCR signaling | |
| EPHA-mediated growth cone collapse | |
| ERK/MAPK targets | |
| ERK1 activation | |
| ERK2 activation | |
| ERKs are inactivated | |
| FCERI mediated MAPK activation | |
| FCERI mediated NF-kB activation | |
| Gastrin-CREB signalling pathway via PKC and MAPK | |
| Golgi Cisternae Pericentriolar Stack Reorganization | |
| Growth hormone receptor signaling | |
| Integrin cell surface interactions | |
| Interleukin-1 processing | |
| Interleukin-1 signaling | |
| IRAK2 mediated activation of TAK1 complex | |
| IRAK2 mediated activation of TAK1 complex upon TLR7/8 or 9 stimulation | |
| ISG15 antiviral mechanism | |
| JNK (c-Jun kinases) phosphorylation and activation mediated by activated human | |
| MEK activation | |
| NCAM signaling for neurite out-growth | |
| Negative regulation of FGFR signaling | |
| Neurophilin interactions with VEGF and VEGFR | |
| NF-kB is activated and signals survival | |
| NOD1/2 Signaling Pathway | |
| Oncogene Induced Senescence | |
| Oxidative Stress Induced Senescence | |
| phospho-PLA2 pathway | |
| PIP3 activates AKT signaling | |
| RAF phosphorylates MEK | |
| Recycling pathway of L1 | |
| Regulated proteolysis of p75NTR | |
| Regulation of actin dynamics for phagocytic cup formation | |
| Regulation of HSF1-mediated heat shock response | |
| Regulation of KIT signaling | |
| RIP-mediated NFkB activation via ZBP1 | |
| RNA Polymerase I Promoter Opening | |
| RSK activation | |
| Senescence-Associated Secretory Phenotype (SASP) | |
| Signal attenuation | |
| Signal transduction by L1 | |
| Signaling by FGFR | |
| Signaling by PDGF | |
| Signaling by SCF-KIT | |
| TAK1 activates NFkB by phosphorylation and activation of IKKs complex | |
| Thrombin signalling through proteinase activated receptors (PARs) | |
| TRAF6 mediated induction of TAK1 complex | |
| TRAF6 mediated NF-kB activation | |
| Transcriptional regulation of white adipocyte differentiation | |
| Uptake and function of anthrax toxins | |
| VEGF binds to VEGFR leading to receptor dimerization | |
| VEGFA-VEGFR2 Pathway | |
| VEGFR2 mediated cell proliferation | |
| XBP1(S) activates chaperone genes |
