| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 23rd, 2004 | 15 | No |
2-(3,4,5-Trihydroxy-benzylidene)-malononitrile
Propanedinitrile, [(3,4,5-trihydroxyphenyl)methylene]- (9CI)
| 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) | 0.91 | -0.8 | -14.91 | 3 | 5 | 0 | 108 | 202.169 | 1 | ↓ |
| Hi High (pH 8-9.5) | 0.91 | 0.23 | -47.75 | 2 | 5 | -1 | 111 | 201.161 | 1 | ↓ |
| Hi High (pH 8-9.5) | 0.91 | 0.11 | -52.62 | 2 | 5 | -1 | 111 | 201.161 | 1 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| EGFR-2-E | Epidermal Growth Factor Receptor ErbB1 (cluster #2 Of 4), Eukaryotic | Eukaryotes | 3000 | 0.52 | Binding ≤ 10μM |
| LCK-3-E | Tyrosine-protein Kinase LCK (cluster #3 Of 4), Eukaryotic | Eukaryotes | 3000 | 0.52 | Binding ≤ 10μM |
| LUXP-1-B | Autoinducer 2-binding Periplasmic Protein LuxP (cluster #1 Of 2), Bacterial | Bacteria | 3000 | 0.52 | Functional ≤ 10μM |
| Z50425-11-O | Plasmodium Falciparum (cluster #11 Of 22), Other | Other | 6310 | 0.49 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| EGFR_HUMAN | P00533 | Epidermal Growth Factor Receptor ErbB1, Human | 1000 | 0.56 | Binding ≤ 1μM |
| EGFR_HUMAN | P00533 | Epidermal Growth Factor Receptor ErbB1, Human | 1000 | 0.56 | Binding ≤ 10μM |
| LCK_HUMAN | P06239 | Tyrosine-protein Kinase LCK, Human | 3000 | 0.52 | Binding ≤ 10μM |
| LUXP_VIBHA | P54300 | Autoinducer 2-binding Periplasmic Protein LuxP, Vibha | 3000 | 0.52 | Functional ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 10000 | 0.47 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| CD28 co-stimulation | |
| CD28 dependent PI3K/Akt signaling | |
| CD28 dependent Vav1 pathway | |
| Constitutive PI3K/AKT Signaling in Cancer | |
| CTLA4 inhibitory signaling | |
| DAP12 signaling | |
| Downstream TCR signaling | |
| EGFR downregulation | |
| EGFR interacts with phospholipase C-gamma | |
| EGFR Transactivation by Gastrin | |
| GAB1 signalosome | |
| Generation of second messenger molecules | |
| GPVI-mediated activation cascade | |
| GRB2 events in EGFR signaling | |
| GRB2 events in ERBB2 signaling | |
| Interleukin-2 signaling | |
| Nef and signal transduction | |
| Nef Mediated CD4 Down-regulation | |
| PD-1 signaling | |
| PECAM1 interactions | |
| Phosphorylation of CD3 and TCR zeta chains | |
| PI3K events in ERBB2 signaling | |
| PIP3 activates AKT signaling | |
| PLCG1 events in ERBB2 signaling | |
| Regulation of KIT signaling | |
| SHC1 events in EGFR signaling | |
| SHC1 events in ERBB2 signaling | |
| Signal transduction by L1 | |
| Signaling by constitutively active EGFR | |
| Signaling by EGFR | |
| Signaling by ERBB2 | |
| Signaling by ERBB4 | |
| Signaling by SCF-KIT | |
| Translocation of ZAP-70 to Immunological synapse |
