| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 26th, 2008 | 30 | Yes |
Popular Name: AuroraKinaseInhibitorIII AuroraKinaseInhibitorIII
Find On: PubMed — Wikipedia — Google
CAS Number: 879127-16-9
N-{3-[(4-{[3-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-2-YL)AMINO]PHENYL}CYCLOPROPANECARBOXAMIDE
| 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) | 5.34 | 12.56 | -12.57 | 3 | 6 | 0 | 79 | 413.403 | 7 | ↓ |
| Lo Low (pH 4.5-6) | 5.34 | 12.89 | -43.08 | 4 | 6 | 1 | 80 | 414.411 | 7 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 7.11e-03 g/l | DrugBank-experimental |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AURKA-3-E | Serine/threonine-protein Kinase Aurora-A (cluster #3 Of 3), Eukaryotic | Eukaryotes | 42 | 0.34 | Binding ≤ 10μM |
| BMX-1-E | Tyrosine-protein Kinase BMX (cluster #1 Of 1), Eukaryotic | Eukaryotes | 386 | 0.30 | Binding ≤ 10μM |
| IGF1R-1-E | Insulin-like Growth Factor 1 Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 591 | 0.29 | Binding ≤ 10μM |
| KSYK-1-E | Tyrosine-protein Kinase SYK (cluster #1 Of 2), Eukaryotic | Eukaryotes | 887 | 0.28 | Binding ≤ 10μM |
| LCK-1-E | Tyrosine-protein Kinase LCK (cluster #1 Of 4), Eukaryotic | Eukaryotes | 131 | 0.32 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| IGF1R_HUMAN | P08069 | Insulin-like Growth Factor I Receptor, Human | 591 | 0.29 | Binding ≤ 1μM |
| AURKA_HUMAN | O14965 | Serine/threonine-protein Kinase Aurora-A, Human | 42 | 0.34 | Binding ≤ 1μM |
| BMX_HUMAN | P51813 | Tyrosine-protein Kinase BMX, Human | 386 | 0.30 | Binding ≤ 1μM |
| LCK_HUMAN | P06239 | Tyrosine-protein Kinase LCK, Human | 131 | 0.32 | Binding ≤ 1μM |
| KSYK_HUMAN | P43405 | Tyrosine-protein Kinase SYK, Human | 887 | 0.28 | Binding ≤ 1μM |
| IGF1R_HUMAN | P08069 | Insulin-like Growth Factor I Receptor, Human | 591 | 0.29 | Binding ≤ 10μM |
| AURKA_HUMAN | O14965 | Serine/threonine-protein Kinase Aurora-A, Human | 42 | 0.34 | Binding ≤ 10μM |
| BMX_HUMAN | P51813 | Tyrosine-protein Kinase BMX, Human | 386 | 0.30 | Binding ≤ 10μM |
| LCK_HUMAN | P06239 | Tyrosine-protein Kinase LCK, Human | 131 | 0.32 | Binding ≤ 10μM |
| KSYK_HUMAN | P43405 | Tyrosine-protein Kinase SYK, Human | 887 | 0.28 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Antigen activates B Cell Receptor (BCR) leading to generation of second messenge | |
| APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins | |
| Apoptotic cleavage of cellular proteins | |
| 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 | |
| Fc epsilon receptor (FCERI) signaling | |
| FCERI mediated Ca+2 mobilization | |
| FCERI mediated MAPK activation | |
| FCGR activation | |
| Generation of second messenger molecules | |
| GPVI-mediated activation cascade | |
| Integrin alphaIIb beta3 signaling | |
| Interleukin-2 signaling | |
| IRS-related events triggered by IGF1R | |
| Nef and signal transduction | |
| Nef Mediated CD4 Down-regulation | |
| PD-1 signaling | |
| PECAM1 interactions | |
| Phosphorylation of CD3 and TCR zeta chains | |
| PIP3 activates AKT signaling | |
| Regulation of actin dynamics for phagocytic cup formation | |
| Regulation of KIT signaling | |
| Regulation of PLK1 Activity at G2/M Transition | |
| Regulation of signaling by CBL | |
| Role of LAT2/NTAL/LAB on calcium mobilization | |
| Role of phospholipids in phagocytosis | |
| SHC-related events triggered by IGF1R | |
| Signaling by SCF-KIT | |
| Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R) | |
| Translocation of ZAP-70 to Immunological synapse |
No pre-computed analogs available. Try a structural similarity search.