| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 23rd, 2004 | 22 | No |
Popular Name: Hematoxyline Hematoxyline
Find On: PubMed — Wikipedia — Google
CAS Numbers: 517-28-2 , CAS# 517-28-2 , [517-28-2]
517-28-2; C.I. 75290; C09931; Haematoxylin; Natural Black 1
7,11b-Dihydrobenz[b]indeno[1,2-d]pyran-3,4,6a,9,10(6H)-pentol
7,11b-dihydroindeno[2,1-c]chromene-3,4,6a,9,10(6H)-pentol
benz[b]indeno[1,2-d]pyran-3,4,6a,9,10(6H)-pentol, 7,11b-dihydro-
CI 75290, Hydroxybraslin, Natural Black 1, Haematoxylin
Hematoxylin, 85%, pure, certified
Hematoxylin, 90%, pure, certified
| 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) | 1.03 | -3.67 | -14.03 | 5 | 6 | 0 | 110 | 302.282 | 0 | ↓ |
| Hi High (pH 8-9.5) | 1.03 | -2.73 | -56.65 | 4 | 6 | -1 | 113 | 301.274 | 0 | ↓ |
| Hi High (pH 8-9.5) | 1.03 | -2.75 | -51.86 | 4 | 6 | -1 | 113 | 301.274 | 0 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Mp [°C] | 100 - 120 | Acros Organics |
| Purity | 95% | Fluorochem |
| PUBCHEM_PATENT_ID | EP0040240A1; EP0107055A2; EP0151030A2; EP0151030B1; EP0260715A2; EP0397700A1; EP0397700B1; EP0422112A1; EP0422112B1; EP0509149B1; EP0630644A1; EP0671387B1; EP0914827A1; EP0951912A2; EP0967982A2; US3974041; US3997656; US4021572; US4232552; US4300557; US430 | IBM Patent Data |
| Target | Others | Selleck Chemicals |
| S phrase | S24/25: Avoid contact with skin and eyes. | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| EGFR-1-E | Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic | Eukaryotes | 3400 | 0.35 | Binding ≤ 10μM |
| ERBB2-1-E | Receptor Protein-tyrosine Kinase ErbB-2 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 960 | 0.38 | Binding ≤ 10μM |
| FGFR1-1-E | Fibroblast Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 320 | 0.41 | Binding ≤ 10μM |
| KIT-1-E | Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 2700 | 0.35 | Binding ≤ 10μM |
| MET-1-E | Hepatocyte Growth Factor Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 400 | 0.41 | Binding ≤ 10μM |
| SRC-1-E | Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic | Eukaryotes | 440 | 0.40 | Binding ≤ 10μM |
| VGFR1-1-E | Vascular Endothelial Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 2900 | 0.35 | Binding ≤ 10μM |
| VGFR2-1-E | Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 2100 | 0.36 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| FGFR1_HUMAN | P11362 | Fibroblast Growth Factor Receptor 1, Human | 320 | 0.41 | Binding ≤ 1μM |
| MET_HUMAN | P08581 | Hepatocyte Growth Factor Receptor, Human | 400 | 0.41 | Binding ≤ 1μM |
| ERBB2_HUMAN | P04626 | Receptor Protein-tyrosine Kinase ErbB-2, Human | 960 | 0.38 | Binding ≤ 1μM |
| SRC_HUMAN | P12931 | Tyrosine-protein Kinase SRC, Human | 440 | 0.40 | Binding ≤ 1μM |
| EGFR_HUMAN | P00533 | Epidermal Growth Factor Receptor ErbB1, Human | 3400 | 0.35 | Binding ≤ 10μM |
| FGFR1_HUMAN | P11362 | Fibroblast Growth Factor Receptor 1, Human | 320 | 0.41 | Binding ≤ 10μM |
| MET_HUMAN | P08581 | Hepatocyte Growth Factor Receptor, Human | 400 | 0.41 | Binding ≤ 10μM |
| ERBB2_HUMAN | P04626 | Receptor Protein-tyrosine Kinase ErbB-2, Human | 960 | 0.38 | Binding ≤ 10μM |
| KIT_HUMAN | P10721 | Stem Cell Growth Factor Receptor, Human | 2700 | 0.35 | Binding ≤ 10μM |
| SRC_HUMAN | P12931 | Tyrosine-protein Kinase SRC, Human | 440 | 0.40 | Binding ≤ 10μM |
| VGFR1_HUMAN | P17948 | Vascular Endothelial Growth Factor Receptor 1, Human | 2900 | 0.35 | Binding ≤ 10μM |
| VGFR2_HUMAN | P35968 | Vascular Endothelial Growth Factor Receptor 2, Human | 2100 | 0.36 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Constitutive PI3K/AKT Signaling in Cancer | |
| Downregulation of ERBB2:ERBB3 signaling | |
| EGFR downregulation | |
| EGFR interacts with phospholipase C-gamma | |
| EGFR Transactivation by Gastrin | |
| EPHA-mediated growth cone collapse | |
| GAB1 signalosome | |
| GRB2 events in EGFR signaling | |
| GRB2 events in ERBB2 signaling | |
| GRB7 events in ERBB2 signaling | |
| Integrin cell surface interactions | |
| Neurophilin interactions with VEGF and VEGFR | |
| PI3K events in ERBB2 signaling | |
| PIP3 activates AKT signaling | |
| PLCG1 events in ERBB2 signaling | |
| Regulation of KIT signaling | |
| Sema4D induced cell migration and growth-cone collapse | |
| Sema4D mediated inhibition of cell attachment and migration | |
| SHC1 events in EGFR signaling | |
| SHC1 events in ERBB2 signaling | |
| Signal transduction by L1 | |
| Signaling by activated point mutants of FGFR1 | |
| Signaling by constitutively active EGFR | |
| Signaling by EGFR | |
| Signaling by ERBB2 | |
| Signaling by ERBB4 | |
| Signaling by FGFR mutants | |
| Signaling by SCF-KIT | |
| 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.