| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 27th, 2008 | 30 | No |
Popular Name: (E)-N-[4-[(3-bromophenyl)amino]quinazolin-6-yl]-4-morpholino-but-2-enamide (E)-N-[4-[(3-bromophenyl)amino]q…
None
| 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) | 3.99 | 8.25 | -19.93 | 2 | 7 | 0 | 79 | 468.355 | 6 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| EGFR-3-E | Epidermal Growth Factor Receptor ErbB1 (cluster #3 Of 4), Eukaryotic | Eukaryotes | 74 | 0.33 | Binding ≤ 10μM |
| ERBB2-2-E | Receptor Protein-tyrosine Kinase ErbB-2 (cluster #2 Of 3), Eukaryotic | Eukaryotes | 2776 | 0.26 | Binding ≤ 10μM |
| Z80475-3-O | SK-BR-3 (Breast Adenocarcinoma) (cluster #3 Of 3), Other | Other | 13 | 0.37 | Functional ≤ 10μM |
| Z80852-3-O | A-431 (Epidermoid Carcinoma Cells) (cluster #3 Of 3), Other | Other | 1891 | 0.27 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| EGFR_HUMAN | P00533 | Epidermal Growth Factor Receptor ErbB1, Human | 74 | 0.33 | Binding ≤ 1μM |
| EGFR_HUMAN | P00533 | Epidermal Growth Factor Receptor ErbB1, Human | 74 | 0.33 | Binding ≤ 10μM |
| ERBB2_HUMAN | P04626 | Receptor Protein-tyrosine Kinase ErbB-2, Human | 2776 | 0.26 | Binding ≤ 10μM |
| Z80852 | Z80852 | A-431 (Epidermoid Carcinoma Cells) | 1891 | 0.27 | Functional ≤ 10μM |
| Z80475 | Z80475 | SK-BR-3 (Breast Adenocarcinoma) | 13 | 0.37 | Functional ≤ 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 | |
| GAB1 signalosome | |
| GRB2 events in EGFR signaling | |
| GRB2 events in ERBB2 signaling | |
| GRB7 events in ERBB2 signaling | |
| PI3K events in ERBB2 signaling | |
| PIP3 activates AKT signaling | |
| PLCG1 events in ERBB2 signaling | |
| Sema4D induced cell migration and growth-cone collapse | |
| 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 |
