| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 25th, 2005 | 27 | Yes |
Popular Name: BIBX 1382 dihydrochloride BIBX 1382 dihydrochloride
Find On: PubMed — Wikipedia — Google
CAS Number: 196612-93-8
N4-(3-chloro-4-fluoro-phenyl)-N6-(1-methyl-4-piperidyl)pyrimido[5,4-d]pyrimidine-4,6-diamine
| 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) | 3.83 | 11.2 | -42.3 | 3 | 7 | 1 | 80 | 388.858 | 4 | ↓ |
| 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 | 3 | 0.44 | Binding ≤ 10μM |
| ERBB2-2-E | Receptor Protein-tyrosine Kinase ErbB-2 (cluster #2 Of 3), Eukaryotic | Eukaryotes | 3400 | 0.28 | Binding ≤ 10μM |
| Z81115-2-O | KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other | Other | 3200 | 0.28 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| EGFR_HUMAN | P00533 | Epidermal Growth Factor Receptor ErbB1, Human | 3 | 0.44 | Binding ≤ 1μM |
| ERBB2_HUMAN | P04626 | Receptor Protein-tyrosine Kinase ErbB-2, Human | 3 | 0.44 | Binding ≤ 1μM |
| EGFR_HUMAN | P00533 | Epidermal Growth Factor Receptor ErbB1, Human | 3 | 0.44 | Binding ≤ 10μM |
| ERBB2_HUMAN | P04626 | Receptor Protein-tyrosine Kinase ErbB-2, Human | 3 | 0.44 | Binding ≤ 10μM |
| Z81115 | Z81115 | KB (Squamous Cell Carcinoma) | 0.15 | 0.51 | 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 |
