| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 27th, 2008 | 18 | No |
Popular Name: DEBROMOHYMENIALDISINE DEBROMOHYMENIALDISINE
| 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) | -1.43 | -1.17 | -46.83 | 4 | 7 | -1 | 120 | 244.234 | 0 | ↓ |
| Ref Reference (pH 7) | -1.36 | -4.61 | -46.09 | 4 | 7 | -1 | 124 | 244.234 | 0 | ↓ |
| Mid Mid (pH 6-8) | -0.62 | -0.32 | -18.85 | 5 | 7 | 0 | 117 | 245.242 | 0 | ↓ |
| Mid Mid (pH 6-8) | -0.62 | -0.29 | -44.13 | 4 | 7 | -1 | 114 | 244.234 | 0 | ↓ |
| Mid Mid (pH 6-8) | -0.62 | -0.32 | -25.11 | 5 | 7 | 0 | 117 | 245.242 | 0 | ↓ |
| Mid Mid (pH 6-8) | -0.62 | -0.3 | -47.56 | 4 | 7 | -1 | 114 | 244.234 | 0 | ↓ |
| Mid Mid (pH 6-8) | -0.56 | -3.78 | -18.44 | 5 | 7 | 0 | 120 | 245.242 | 0 | ↓ |
| Mid Mid (pH 6-8) | -0.56 | -3.76 | -44.03 | 4 | 7 | -1 | 118 | 244.234 | 0 | ↓ |
| Lo Low (pH 4.5-6) | -0.56 | -2.11 | -43.25 | 6 | 7 | 1 | 122 | 246.25 | 0 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 4.92e-01 g/l | DrugBank-experimental |
| PUBCHEM_PATENT_ID | EP0630245B1; EP0693072A1; EP0711773A1; EP0831834A1; US5565448; US5591740; US5616577; US5621099; US5834609; US6103899; WO1993016703A1; WO1994024136A1; WO1996040147A1; WO1999015157A2 | IBM Patent Data |
| PUBCHEM_PATENT_ID | EP0630245B1; US5565448; US5616577; WO1993016703A1 | IBM Patent Data |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CHK1-1-E | Serine/threonine-protein Kinase Chk1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 725 | 0.48 | Binding ≤ 10μM |
| CHK2-1-E | Serine/threonine-protein Kinase Chk2 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 3500 | 0.42 | Binding ≤ 10μM |
| MK01-1-E | Mitogen-activated Protein Kinase 1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 824 | 0.47 | Binding ≤ 10μM |
| MP2K1-4-E | Dual Specificity Mitogen-activated Protein Kinase Kinase 1 (cluster #4 Of 4), Eukaryotic | Eukaryotes | 881 | 0.47 | Binding ≤ 10μM |
| RAF1-1-E | Serine/threonine-protein Kinase RAF (cluster #1 Of 1), Eukaryotic | Eukaryotes | 881 | 0.47 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| MP2K1_HUMAN | Q02750 | Dual Specificity Mitogen-activated Protein Kinase Kinase 1, Human | 881 | 0.47 | Binding ≤ 1μM |
| MK01_HUMAN | P28482 | MAP Kinase ERK2, Human | 824 | 0.47 | Binding ≤ 1μM |
| CHK1_HUMAN | O14757 | Serine/threonine-protein Kinase Chk1, Human | 330 | 0.50 | Binding ≤ 1μM |
| CHK2_HUMAN | O96017 | Serine/threonine-protein Kinase Chk2, Human | 183 | 0.52 | Binding ≤ 1μM |
| RAF1_HUMAN | P04049 | Serine/threonine-protein Kinase RAF, Human | 881 | 0.47 | Binding ≤ 1μM |
| MP2K1_HUMAN | Q02750 | Dual Specificity Mitogen-activated Protein Kinase Kinase 1, Human | 2500 | 0.44 | Binding ≤ 10μM |
| MK01_HUMAN | P28482 | MAP Kinase ERK2, Human | 824 | 0.47 | Binding ≤ 10μM |
| CHK1_HUMAN | O14757 | Serine/threonine-protein Kinase Chk1, Human | 3000 | 0.43 | Binding ≤ 10μM |
| CHK2_HUMAN | O96017 | Serine/threonine-protein Kinase Chk2, Human | 183 | 0.52 | Binding ≤ 10μM |
| RAF1_HUMAN | P04049 | Serine/threonine-protein Kinase RAF, Human | 881 | 0.47 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Activation of ATR in response to replication stress | |
| Activation of the AP-1 family of transcription factors | |
| Advanced glycosylation endproduct receptor signaling | |
| Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex | |
| CREB phosphorylation through the activation of Ras | |
| ERK/MAPK targets | |
| ERK1 activation | |
| ERK2 activation | |
| ERKs are inactivated | |
| FCERI mediated MAPK activation | |
| G2/M DNA damage checkpoint | |
| Gastrin-CREB signalling pathway via PKC and MAPK | |
| Golgi Cisternae Pericentriolar Stack Reorganization | |
| GP1b-IX-V activation signalling | |
| Growth hormone receptor signaling | |
| Interleukin-1 signaling | |
| MEK activation | |
| NCAM signaling for neurite out-growth | |
| Negative regulation of FGFR signaling | |
| Oncogene Induced Senescence | |
| Oxidative Stress Induced Senescence | |
| phospho-PLA2 pathway | |
| RAF activation | |
| RAF phosphorylates MEK | |
| Rap1 signalling | |
| Recycling pathway of L1 | |
| Regulation of actin dynamics for phagocytic cup formation | |
| Regulation of HSF1-mediated heat shock response | |
| RSK activation | |
| Senescence-Associated Secretory Phenotype (SASP) | |
| Signal attenuation | |
| Signal transduction by L1 | |
| Signaling by FGFR | |
| Signaling by SCF-KIT | |
| Stimuli-sensing channels | |
| Thrombin signalling through proteinase activated receptors (PARs) | |
| Ubiquitin Mediated Degradation of Phosphorylated Cdc25A | |
| Uptake and function of anthrax toxins |
No pre-computed analogs available. Try a structural similarity search.