| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 11th, 2004 | 29 | Yes |
Popular Name: PD173955 PD173955
Find On: PubMed — Wikipedia — Google
CAS Numbers: 260415-63-2 , [260415-63-2]
6-(2,6-Dichlorophenyl)-8-methyl-2-[[3-(methylthio)phenyl]amino]pyrido[2,3-d]pyrimidin-7(8H)-one
6-(2,6-dichlorophenyl)-8-methyl-2-{[3-(methylthio)phenyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one
| 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) | 5.71 | 14.64 | -13.18 | 1 | 5 | 0 | 60 | 443.359 | 4 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 6.16e-04 g/l | DrugBank-experimental |
| Target | Bcr-Abl | Selleck Chemicals |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ABL1-1-E | Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic | Eukaryotes | 2 | 0.42 | Binding ≤ 10μM |
| ALK-1-E | ALK Tyrosine Kinase Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 3000 | 0.27 | Binding ≤ 10μM |
| BCR-1-E | Breakpoint Cluster Region Protein (cluster #1 Of 1), Eukaryotic | Eukaryotes | 2 | 0.42 | Binding ≤ 10μM |
| FGFR1-1-E | Fibroblast Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 1250 | 0.28 | Binding ≤ 10μM |
| LCK-1-E | Tyrosine-protein Kinase LCK (cluster #1 Of 4), Eukaryotic | Eukaryotes | 5 | 0.40 | Binding ≤ 10μM |
| NPM-1-E | Nucleophosmin (cluster #1 Of 1), Eukaryotic | Eukaryotes | 3000 | 0.27 | Binding ≤ 10μM |
| PGFRA-1-E | Platelet-derived Growth Factor Receptor Alpha (cluster #1 Of 2), Eukaryotic | Eukaryotes | 1660 | 0.28 | Binding ≤ 10μM |
| PGFRB-1-E | Platelet-derived Growth Factor Receptor Beta (cluster #1 Of 1), Eukaryotic | Eukaryotes | 1660 | 0.28 | Binding ≤ 10μM |
| SRC-1-E | Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic | Eukaryotes | 25 | 0.37 | Binding ≤ 10μM |
| Z80036-1-O | BaF3 (IL-3-dependent Pro-B-cells) (cluster #1 Of 3), Other | Other | 2000 | 0.28 | Functional ≤ 10μM |
| Z80152-1-O | HCT-8 (Ileocecal Adenocarcinoma) (cluster #1 Of 2), Other | Other | 2520 | 0.27 | Functional ≤ 10μM |
| Z80166-1-O | HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other | Other | 810 | 0.29 | Functional ≤ 10μM |
| Z81331-1-O | SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other | Other | 980 | 0.29 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| BCR_HUMAN | P11274 | Breakpoint Cluster Region Protein, Human | 2 | 0.42 | Binding ≤ 1μM |
| ABL1_HUMAN | P00519 | Tyrosine-protein Kinase ABL, Human | 0.2 | 0.47 | Binding ≤ 1μM |
| LCK_HUMAN | P06239 | Tyrosine-protein Kinase LCK, Human | 5 | 0.40 | Binding ≤ 1μM |
| SRC_HUMAN | P12931 | Tyrosine-protein Kinase SRC, Human | 24.5 | 0.37 | Binding ≤ 1μM |
| ALK_HUMAN | Q9UM73 | ALK Tyrosine Kinase Receptor, Human | 2500 | 0.27 | Binding ≤ 10μM |
| BCR_HUMAN | P11274 | Breakpoint Cluster Region Protein, Human | 2 | 0.42 | Binding ≤ 10μM |
| FGFR1_HUMAN | P11362 | Fibroblast Growth Factor Receptor 1, Human | 1250 | 0.28 | Binding ≤ 10μM |
| NPM_HUMAN | P06748 | Nucleophosmin, Human | 2500 | 0.27 | Binding ≤ 10μM |
| PGFRA_HUMAN | P16234 | Platelet-derived Growth Factor Receptor Alpha, Human | 1660 | 0.28 | Binding ≤ 10μM |
| PGFRB_HUMAN | P09619 | Platelet-derived Growth Factor Receptor Beta, Human | 1660 | 0.28 | Binding ≤ 10μM |
| ABL1_HUMAN | P00519 | Tyrosine-protein Kinase ABL, Human | 0.2 | 0.47 | Binding ≤ 10μM |
| LCK_HUMAN | P06239 | Tyrosine-protein Kinase LCK, Human | 5 | 0.40 | Binding ≤ 10μM |
| SRC_HUMAN | P12931 | Tyrosine-protein Kinase SRC, Human | 24.5 | 0.37 | Binding ≤ 10μM |
| Z80036 | Z80036 | BaF3 (IL-3-dependent Pro-B-cells) | 1800 | 0.28 | Functional ≤ 10μM |
| Z80152 | Z80152 | HCT-8 (Ileocecal Adenocarcinoma) | 1131 | 0.29 | Functional ≤ 10μM |
| Z80166 | Z80166 | HT-29 (Colon Adenocarcinoma Cells) | 1210 | 0.29 | Functional ≤ 10μM |
| Z81331 | Z81331 | SW-620 (Colon Adenocarcinoma Cells) | 1130 | 0.29 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| CD28 co-stimulation | |
| CD28 dependent PI3K/Akt signaling | |
| CD28 dependent Vav1 pathway | |
| CDO in myogenesis | |
| Constitutive PI3K/AKT Signaling in Cancer | |
| CTLA4 inhibitory signaling | |
| DAP12 signaling | |
| Deposition of new CENPA-containing nucleosomes at the centromere | |
| Downstream signal transduction | |
| Downstream TCR signaling | |
| Factors involved in megakaryocyte development and platelet production | |
| Generation of second messenger molecules | |
| GPVI-mediated activation cascade | |
| Interleukin-2 signaling | |
| Nef and signal transduction | |
| Nef Mediated CD4 Down-regulation | |
| Nuclear import of Rev protein | |
| 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 | |
| Rho GTPase cycle | |
| Role of Abl in Robo-Slit signaling | |
| Signaling by activated point mutants of FGFR1 | |
| Signaling by ERBB2 | |
| Signaling by FGFR mutants | |
| Signaling by FGFR1 fusion mutants | |
| Signaling by PDGF | |
| Signaling by SCF-KIT | |
| Translocation of ZAP-70 to Immunological synapse |
No pre-computed analogs available. Try a structural similarity search.