| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 11th, 2011 | 30 | Yes |
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CAS Number: 1094069-99-4
| 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) | 2.56 | 5.7 | -39.42 | 4 | 9 | 1 | 108 | 427.558 | 8 | ↓ |
| Hi High (pH 8-9.5) | 2.56 | 3.74 | -14.3 | 3 | 9 | 0 | 107 | 426.55 | 8 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AURKA-1-E | Serine/threonine-protein Kinase Aurora-A (cluster #1 Of 3), Eukaryotic | Eukaryotes | 4 | 0.39 | Binding ≤ 10μM |
| AURKB-1-E | Serine/threonine-protein Kinase Aurora-B (cluster #1 Of 2), Eukaryotic | Eukaryotes | 25 | 0.35 | Binding ≤ 10μM |
| CHK1-1-E | Serine/threonine-protein Kinase Chk1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 13 | 0.37 | Binding ≤ 10μM |
| EPHB4-1-E | Ephrin Type-B Receptor 4 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 100 | 0.33 | Binding ≤ 10μM |
| FLT3-1-E | Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 5 | 0.39 | Binding ≤ 10μM |
| IRAK4-1-E | Interleukin-1 Receptor-associated Kinase 4 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 8 | 0.38 | Binding ≤ 10μM |
| KS6A3-1-E | Ribosomal Protein S6 Kinase Alpha 3 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 180 | 0.31 | Binding ≤ 10μM |
| LCK-1-E | Tyrosine-protein Kinase LCK (cluster #1 Of 4), Eukaryotic | Eukaryotes | 1 | 0.42 | Binding ≤ 10μM |
| VGFR2-1-E | Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 1 | 0.42 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| EPHB4_HUMAN | P54760 | Ephrin Type-B Receptor 4, Human | 100 | 0.33 | Binding ≤ 1μM |
| IRAK4_HUMAN | Q9NWZ3 | Interleukin-1 Receptor-associated Kinase 4, Human | 8 | 0.38 | Binding ≤ 1μM |
| KS6A3_HUMAN | P51812 | Ribosomal Protein S6 Kinase Alpha 3, Human | 180 | 0.31 | Binding ≤ 1μM |
| AURKA_HUMAN | O14965 | Serine/threonine-protein Kinase Aurora-A, Human | 4 | 0.39 | Binding ≤ 1μM |
| AURKB_HUMAN | Q96GD4 | Serine/threonine-protein Kinase Aurora-B, Human | 13 | 0.37 | Binding ≤ 1μM |
| CHK1_HUMAN | O14757 | Serine/threonine-protein Kinase Chk1, Human | 13 | 0.37 | Binding ≤ 1μM |
| LCK_HUMAN | P06239 | Tyrosine-protein Kinase LCK, Human | 1 | 0.42 | Binding ≤ 1μM |
| FLT3_HUMAN | P36888 | Tyrosine-protein Kinase Receptor FLT3, Human | 5 | 0.39 | Binding ≤ 1μM |
| VGFR2_HUMAN | P35968 | Vascular Endothelial Growth Factor Receptor 2, Human | 1 | 0.42 | Binding ≤ 1μM |
| EPHB4_HUMAN | P54760 | Ephrin Type-B Receptor 4, Human | 100 | 0.33 | Binding ≤ 10μM |
| IRAK4_HUMAN | Q9NWZ3 | Interleukin-1 Receptor-associated Kinase 4, Human | 8 | 0.38 | Binding ≤ 10μM |
| KS6A3_HUMAN | P51812 | Ribosomal Protein S6 Kinase Alpha 3, Human | 180 | 0.31 | Binding ≤ 10μM |
| AURKA_HUMAN | O14965 | Serine/threonine-protein Kinase Aurora-A, Human | 4 | 0.39 | Binding ≤ 10μM |
| AURKB_HUMAN | Q96GD4 | Serine/threonine-protein Kinase Aurora-B, Human | 13 | 0.37 | Binding ≤ 10μM |
| CHK1_HUMAN | O14757 | Serine/threonine-protein Kinase Chk1, Human | 13 | 0.37 | Binding ≤ 10μM |
| LCK_HUMAN | P06239 | Tyrosine-protein Kinase LCK, Human | 1 | 0.42 | Binding ≤ 10μM |
| FLT3_HUMAN | P36888 | Tyrosine-protein Kinase Receptor FLT3, Human | 5 | 0.39 | Binding ≤ 10μM |
| VGFR2_HUMAN | P35968 | Vascular Endothelial Growth Factor Receptor 2, Human | 1 | 0.42 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Activation of ATR in response to replication stress | |
| APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins | |
| CD28 co-stimulation | |
| CD28 dependent PI3K/Akt signaling | |
| CD28 dependent Vav1 pathway | |
| Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex | |
| Constitutive PI3K/AKT Signaling in Cancer | |
| CREB phosphorylation | |
| CREB phosphorylation through the activation of Ras | |
| CTLA4 inhibitory signaling | |
| DAP12 signaling | |
| Downstream TCR signaling | |
| EPH-ephrin mediated repulsion of cells | |
| EPH-Ephrin signaling | |
| EPHA-mediated growth cone collapse | |
| EPHB-mediated forward signaling | |
| Ephrin signaling | |
| ERK/MAPK targets | |
| G2/M DNA damage checkpoint | |
| Gastrin-CREB signalling pathway via PKC and MAPK | |
| Generation of second messenger molecules | |
| GPVI-mediated activation cascade | |
| Integrin cell surface interactions | |
| Interleukin-1 signaling | |
| Interleukin-2 signaling | |
| Mitotic Prometaphase | |
| MyD88 cascade initiated on plasma membrane | |
| MyD88 dependent cascade initiated on endosome | |
| MyD88:Mal cascade initiated on plasma membrane | |
| Nef and signal transduction | |
| Nef Mediated CD4 Down-regulation | |
| Neurophilin interactions with VEGF and VEGFR | |
| PD-1 signaling | |
| PECAM1 interactions | |
| Phosphorylation of CD3 and TCR zeta chains | |
| PIP3 activates AKT signaling | |
| Recycling pathway of L1 | |
| Regulation of KIT signaling | |
| Regulation of PLK1 Activity at G2/M Transition | |
| Resolution of Sister Chromatid Cohesion | |
| RSK activation | |
| Senescence-Associated Secretory Phenotype (SASP) | |
| Separation of Sister Chromatids | |
| Signaling by SCF-KIT | |
| TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation | |
| TRAF6 mediated IRF7 activation in TLR7/8 or 9 signaling | |
| Translocation of ZAP-70 to Immunological synapse | |
| Ubiquitin Mediated Degradation of Phosphorylated Cdc25A | |
| VEGF binds to VEGFR leading to receptor dimerization | |
| VEGFA-VEGFR2 Pathway | |
| VEGFR2 mediated cell proliferation |
No pre-computed analogs available. Try a structural similarity search.