| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 5th, 2010 | 22 | No |
Popular Name: 3-[[(1R)-1-phenylethyl]amino]-4-(4-pyridylamino)cyclobut-3-ene-1,2-dione 3-[[(1R)-1-phenylethyl]amino]-4-…
None
| 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) | 1.25 | 5.31 | -61.67 | 2 | 5 | 0 | 73 | 294.334 | 4 | ↓ |
| Mid Mid (pH 6-8) | 1.25 | 4.84 | -8.35 | 1 | 5 | 0 | 71 | 293.326 | 4 | ↓ |
| Mid Mid (pH 6-8) | 1.25 | 5.25 | -63.69 | 2 | 5 | 0 | 73 | 294.334 | 4 | ↓ |
| Mid Mid (pH 6-8) | 0.76 | 4.46 | -15.57 | 1 | 5 | 0 | 75 | 293.326 | 3 | ↓ |
| Mid Mid (pH 6-8) | 0.76 | 4.39 | -17.97 | 1 | 5 | 0 | 75 | 293.326 | 3 | ↓ |
| Mid Mid (pH 6-8) | 1.25 | 4.77 | -9.08 | 1 | 5 | 0 | 71 | 293.326 | 4 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AURKB-1-E | Serine/threonine-protein Kinase Aurora-B (cluster #1 Of 2), Eukaryotic | Eukaryotes | 3200 | 0.35 | Binding ≤ 10μM |
| KC1G1-1-E | Casein Kinase I Gamma 1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 250 | 0.42 | Binding ≤ 10μM |
| KS6A1-1-E | Ribosomal Protein S6 Kinase Alpha 1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 810 | 0.39 | Binding ≤ 10μM |
| MAPK2-1-E | MAP Kinase-activated Protein Kinase 2 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 8900 | 0.32 | Binding ≤ 10μM |
| MK01-1-E | Mitogen-activated Protein Kinase 1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 4600 | 0.34 | Binding ≤ 10μM |
| ROCK1-2-E | Rho-associated Protein Kinase 1 (cluster #2 Of 2), Eukaryotic | Eukaryotes | 60 | 0.46 | Binding ≤ 10μM |
| CP2C9-1-E | Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 600 | 0.40 | ADME/T ≤ 10μM |
| CP2D6-1-E | Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 3300 | 0.35 | ADME/T ≤ 10μM |
| CP3A4-2-E | Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic | Eukaryotes | 1300 | 0.37 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| KC1G1_HUMAN | Q9HCP0 | Casein Kinase I Gamma 1, Human | 250 | 0.42 | Binding ≤ 1μM |
| ROCK1_HUMAN | Q13464 | Rho-associated Protein Kinase 1, Human | 60 | 0.46 | Binding ≤ 1μM |
| KS6A1_HUMAN | Q15418 | Ribosomal Protein S6 Kinase Alpha 1, Human | 810 | 0.39 | Binding ≤ 1μM |
| KC1G1_HUMAN | Q9HCP0 | Casein Kinase I Gamma 1, Human | 250 | 0.42 | Binding ≤ 10μM |
| MK01_HUMAN | P28482 | MAP Kinase ERK2, Human | 4600 | 0.34 | Binding ≤ 10μM |
| MAPK2_HUMAN | P49137 | MAP Kinase-activated Protein Kinase 2, Human | 8900 | 0.32 | Binding ≤ 10μM |
| ROCK1_HUMAN | Q13464 | Rho-associated Protein Kinase 1, Human | 60 | 0.46 | Binding ≤ 10μM |
| KS6A1_HUMAN | Q15418 | Ribosomal Protein S6 Kinase Alpha 1, Human | 810 | 0.39 | Binding ≤ 10μM |
| AURKB_HUMAN | Q96GD4 | Serine/threonine-protein Kinase Aurora-B, Human | 3200 | 0.35 | Binding ≤ 10μM |
| CP2C9_HUMAN | P11712 | Cytochrome P450 2C9, Human | 600 | 0.40 | ADME/T ≤ 10μM |
| CP2D6_HUMAN | P10635 | Cytochrome P450 2D6, Human | 3300 | 0.35 | ADME/T ≤ 10μM |
| CP3A4_HUMAN | P08684 | Cytochrome P450 3A4, Human | 1300 | 0.37 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| activated TAK1 mediates p38 MAPK activation | |
| Activation of the AP-1 family of transcription factors | |
| Advanced glycosylation endproduct receptor signaling | |
| Aflatoxin activation and detoxification | |
| APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins | |
| Apoptotic cleavage of cellular proteins | |
| Butyrate Response Factor 1 (BRF1) destabilizes mRNA | |
| CREB phosphorylation | |
| CREB phosphorylation through the activation of Ras | |
| CYP2E1 reactions | |
| EPHA-mediated growth cone collapse | |
| EPHB-mediated forward signaling | |
| ERK/MAPK targets | |
| ERK2 activation | |
| ERKs are inactivated | |
| Fatty acids | |
| FCERI mediated MAPK activation | |
| G alpha (12/13) signalling events | |
| Gastrin-CREB signalling pathway via PKC and MAPK | |
| Golgi Cisternae Pericentriolar Stack Reorganization | |
| Growth hormone receptor signaling | |
| Miscellaneous substrates | |
| Mitotic Prometaphase | |
| NCAM signaling for neurite out-growth | |
| Negative regulation of FGFR signaling | |
| Oncogene Induced Senescence | |
| Oxidative Stress Induced Senescence | |
| p38MAPK events | |
| phospho-PLA2 pathway | |
| Recycling pathway of L1 | |
| Regulation of actin dynamics for phagocytic cup formation | |
| Regulation of HSF1-mediated heat shock response | |
| Resolution of Sister Chromatid Cohesion | |
| RSK activation | |
| Sema4D induced cell migration and growth-cone collapse | |
| Senescence-Associated Secretory Phenotype (SASP) | |
| Separation of Sister Chromatids | |
| Signal attenuation | |
| Signal transduction by L1 | |
| Signaling by FGFR | |
| Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE) | |
| Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET) | |
| Synthesis of Leukotrienes (LT) and Eoxins (EX) | |
| Thrombin signalling through proteinase activated receptors (PARs) | |
| Tristetraprolin (TTP) destabilizes mRNA | |
| VEGFA-VEGFR2 Pathway | |
| Xenobiotics |
No pre-computed analogs available. Try a structural similarity search.
