| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 18th, 2005 | 40 | No |
Popular Name: NERATINIB NERATINIB
Find On: PubMed — Wikipedia — Google
CAS Numbers: 698387-09-6 , [698387-09-6]
| 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) | 5.05 | 0.51 | -49.23 | 3 | 9 | 1 | 113 | 558.062 | 11 | ↓ |
| 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 | 92 | 0.25 | Binding ≤ 10μM |
| ERBB2-2-E | Receptor Protein-tyrosine Kinase ErbB-2 (cluster #2 Of 3), Eukaryotic | Eukaryotes | 81 | 0.25 | Binding ≤ 10μM |
| VGFR2-1-E | Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 858 | 0.21 | Binding ≤ 10μM |
| EGFR-1-E | Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 92 | 0.25 | Functional ≤ 10μM |
| ERBB2-2-E | Receptor Protein-tyrosine Kinase ErbB-2 (cluster #2 Of 3), Eukaryotic | Eukaryotes | 59 | 0.25 | Functional ≤ 10μM |
| Z80475-3-O | SK-BR-3 (Breast Adenocarcinoma) (cluster #3 Of 3), Other | Other | 2 | 0.30 | Functional ≤ 10μM |
| Z80852-3-O | A-431 (Epidermoid Carcinoma Cells) (cluster #3 Of 3), Other | Other | 86 | 0.25 | Functional ≤ 10μM |
| Z81331-1-O | SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other | Other | 730 | 0.21 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| EGFR_HUMAN | P00533 | Epidermal Growth Factor Receptor ErbB1, Human | 0.1 | 0.35 | Binding ≤ 1μM |
| ERBB2_HUMAN | P04626 | Receptor Protein-tyrosine Kinase ErbB-2, Human | 1 | 0.32 | Binding ≤ 1μM |
| VGFR2_HUMAN | P35968 | Vascular Endothelial Growth Factor Receptor 2, Human | 858.2 | 0.21 | Binding ≤ 1μM |
| EGFR_HUMAN | P00533 | Epidermal Growth Factor Receptor ErbB1, Human | 0.1 | 0.35 | Binding ≤ 10μM |
| ERBB2_HUMAN | P04626 | Receptor Protein-tyrosine Kinase ErbB-2, Human | 1 | 0.32 | Binding ≤ 10μM |
| VGFR2_HUMAN | P35968 | Vascular Endothelial Growth Factor Receptor 2, Human | 858.2 | 0.21 | Binding ≤ 10μM |
| Z80852 | Z80852 | A-431 (Epidermoid Carcinoma Cells) | 86 | 0.25 | Functional ≤ 10μM |
| EGFR_HUMAN | P00533 | Epidermal Growth Factor Receptor ErbB1, Human | 92 | 0.25 | Functional ≤ 10μM |
| ERBB2_HUMAN | P04626 | Receptor Protein-tyrosine Kinase ErbB-2, Human | 59 | 0.25 | Functional ≤ 10μM |
| Z80475 | Z80475 | SK-BR-3 (Breast Adenocarcinoma) | 1.8 | 0.31 | Functional ≤ 10μM |
| Z81331 | Z81331 | SW-620 (Colon Adenocarcinoma Cells) | 730 | 0.21 | 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 | |
| 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 | |
| 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 | |
| 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.