| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 29th, 2010 | 38 | Yes |
Popular Name: methyl 4-[({4-[bis(morpholin-4-yl)-1,3,5-triazin-2-yl]phenyl}carbamoyl)amino]benzoate methyl 4-[({4-[bis(morpholin-4-y…
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CAS Number: 1197160-55-6
4-[3-[4-(4,6-Dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]ureido]benzoic acid methyl ester
| 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) | 4.41 | 13.33 | -18.25 | 2 | 12 | 0 | 131 | 519.562 | 7 | ↓ |
| Lo Low (pH 4.5-6) | 4.41 | 13.58 | -38.77 | 3 | 12 | 1 | 132 | 520.57 | 7 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| MTOR-2-E | Serine/threonine-protein Kinase MTOR (cluster #2 Of 3), Eukaryotic | Eukaryotes | 3 | 0.31 | Binding ≤ 10μM |
| PK3CA-2-E | PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic | Eukaryotes | 13 | 0.29 | Binding ≤ 10μM |
| PK3CG-2-E | PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic | Eukaryotes | 85 | 0.26 | Binding ≤ 10μM |
| Z80240-1-O | MDA-MB-361 (cluster #1 Of 1), Other | Other | 115 | 0.26 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| MTOR_HUMAN | P42345 | FK506 Binding Protein 12, Human | 2.5 | 0.32 | Binding ≤ 1μM |
| PK3CA_HUMAN | P42336 | PI3-kinase P110-alpha Subunit, Human | 12.5 | 0.29 | Binding ≤ 1μM |
| PK3CG_HUMAN | P48736 | PI3-kinase P110-gamma Subunit, Human | 85 | 0.26 | Binding ≤ 1μM |
| MTOR_HUMAN | P42345 | FK506 Binding Protein 12, Human | 2.5 | 0.32 | Binding ≤ 10μM |
| PK3CA_HUMAN | P42336 | PI3-kinase P110-alpha Subunit, Human | 12.5 | 0.29 | Binding ≤ 10μM |
| PK3CG_HUMAN | P48736 | PI3-kinase P110-gamma Subunit, Human | 85 | 0.26 | Binding ≤ 10μM |
| Z80240 | Z80240 | MDA-MB-361 | 115 | 0.26 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| CD28 dependent PI3K/Akt signaling | |
| Constitutive PI3K/AKT Signaling in Cancer | |
| Costimulation by the CD28 family | |
| DAP12 signaling | |
| Downstream signal transduction | |
| Downstream TCR signaling | |
| G alpha (12/13) signalling events | |
| G alpha (q) signalling events | |
| G beta:gamma signalling through PI3Kgamma | |
| GAB1 signalosome | |
| GPVI-mediated activation cascade | |
| HSF1-dependent transactivation | |
| Interleukin receptor SHC signaling | |
| Interleukin-3, 5 and GM-CSF signaling | |
| mTOR signalling | |
| Nephrin interactions | |
| PI-3K cascade | |
| PI3K Cascade | |
| PI3K events in ERBB2 signaling | |
| PI3K events in ERBB4 signaling | |
| PI3K/AKT activation | |
| PIP3 activates AKT signaling | |
| Regulation of signaling by CBL | |
| Release of eIF4E | |
| Role of LAT2/NTAL/LAB on calcium mobilization | |
| Role of phospholipids in phagocytosis | |
| S6K1-mediated signalling | |
| Signaling by constitutively active EGFR | |
| Signaling by FGFR mutants | |
| Signaling by FGFR1 fusion mutants | |
| Signaling by SCF-KIT | |
| Synthesis of PIPs at the plasma membrane | |
| Tie2 Signaling | |
| VEGFA-VEGFR2 Pathway | |
| VEGFR2 mediated vascular permeability |
No pre-computed analogs available. Try a structural similarity search.