| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 12th, 2010 | 35 | Yes |
Popular Name: N1-(4-chlorophenyl)-6-methyl-N5-[3-(9H-purin-6-yl)-pyridin-2-yl]-isoquinoline-1,5-diamine N1-(4-chlorophenyl)-6-methyl-N5-…
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CAS Number: 1093100-40-3
| 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) | 5.80 | 13.99 | -18.86 | 3 | 8 | 0 | 104 | 478.947 | 5 | ↓ |
| Hi High (pH 8-9.5) | 5.80 | 15.59 | -44.55 | 2 | 8 | -1 | 103 | 477.939 | 5 | ↓ |
| Mid Mid (pH 6-8) | 5.80 | 16.27 | -35.36 | 4 | 8 | 1 | 106 | 479.955 | 5 | ↓ |
| Lo Low (pH 4.5-6) | 5.80 | 16.27 | -82.54 | 5 | 8 | 2 | 107 | 480.963 | 5 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| LCK-1-E | Tyrosine-protein Kinase LCK (cluster #1 Of 4), Eukaryotic | Eukaryotes | 83 | 0.28 | Binding ≤ 10μM |
| TIE2-1-E | Tyrosine-protein Kinase TIE-2 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 120 | 0.28 | Binding ≤ 10μM |
| VGFR2-1-E | Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 1000 | 0.24 | Binding ≤ 10μM |
| BRAF-1-E | Serine/threonine-protein Kinase B-raf (cluster #1 Of 1), Eukaryotic | Eukaryotes | 2 | 0.35 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| LCK_HUMAN | P06239 | Tyrosine-protein Kinase LCK, Human | 83 | 0.28 | Binding ≤ 1μM |
| TIE2_HUMAN | Q02763 | Tyrosine-protein Kinase TIE-2, Human | 120 | 0.28 | Binding ≤ 1μM |
| VGFR2_HUMAN | P35968 | Vascular Endothelial Growth Factor Receptor 2, Human | 1000 | 0.24 | Binding ≤ 1μM |
| LCK_HUMAN | P06239 | Tyrosine-protein Kinase LCK, Human | 83 | 0.28 | Binding ≤ 10μM |
| TIE2_HUMAN | Q02763 | Tyrosine-protein Kinase TIE-2, Human | 120 | 0.28 | Binding ≤ 10μM |
| VGFR2_HUMAN | P35968 | Vascular Endothelial Growth Factor Receptor 2, Human | 1000 | 0.24 | Binding ≤ 10μM |
| BRAF_HUMAN | P15056 | Serine/threonine-protein Kinase B-raf, Human | 1.8 | 0.35 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| ARMS-mediated activation | |
| CD28 co-stimulation | |
| CD28 dependent PI3K/Akt signaling | |
| CD28 dependent Vav1 pathway | |
| Constitutive PI3K/AKT Signaling in Cancer | |
| CREB phosphorylation through the activation of Ras | |
| CTLA4 inhibitory signaling | |
| DAP12 signaling | |
| Downstream TCR signaling | |
| EPHA-mediated growth cone collapse | |
| Frs2-mediated activation | |
| Generation of second messenger molecules | |
| GPVI-mediated activation cascade | |
| Integrin cell surface interactions | |
| Interleukin-2 signaling | |
| Nef and signal transduction | |
| Nef Mediated CD4 Down-regulation | |
| Neurophilin interactions with VEGF and VEGFR | |
| PD-1 signaling | |
| PECAM1 interactions | |
| Phosphorylation of CD3 and TCR zeta chains | |
| PIP3 activates AKT signaling | |
| Regulation of KIT signaling | |
| Signaling by SCF-KIT | |
| Signalling to p38 via RIT and RIN | |
| Spry regulation of FGF signaling | |
| Tie2 Signaling | |
| Translocation of ZAP-70 to Immunological synapse | |
| 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.