| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 5th, 2010 | 24 | No |
Popular Name: (2S)-2-[[3,4-dioxo-2-(4-pyridylamino)cyclobuten-1-yl]amino]-2-phenyl-acetamide (2S)-2-[[3,4-dioxo-2-(4-pyridyla…
| 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) | -0.39 | 1.44 | -76.04 | 4 | 7 | 0 | 116 | 323.332 | 5 | ↓ |
| Mid Mid (pH 6-8) | -0.39 | 0.96 | -16.15 | 3 | 7 | 0 | 115 | 322.324 | 5 | ↓ |
| Mid Mid (pH 6-8) | -0.39 | 1.49 | -61.13 | 4 | 7 | 0 | 116 | 323.332 | 5 | ↓ |
| Mid Mid (pH 6-8) | -0.88 | 0.58 | -27.27 | 3 | 7 | 0 | 118 | 322.324 | 4 | ↓ |
| Mid Mid (pH 6-8) | -0.88 | 0.64 | -20.86 | 3 | 7 | 0 | 118 | 322.324 | 4 | ↓ |
| Mid Mid (pH 6-8) | -0.39 | 1.01 | -13.3 | 3 | 7 | 0 | 115 | 322.324 | 5 | ↓ |
| 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 | 6000 | 0.30 | Binding ≤ 10μM |
| KC1G1-1-E | Casein Kinase I Gamma 1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 520 | 0.37 | Binding ≤ 10μM |
| KS6A1-1-E | Ribosomal Protein S6 Kinase Alpha 1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 780 | 0.36 | Binding ≤ 10μM |
| MAPK2-1-E | MAP Kinase-activated Protein Kinase 2 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 4500 | 0.31 | Binding ≤ 10μM |
| MK01-1-E | Mitogen-activated Protein Kinase 1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 6300 | 0.30 | Binding ≤ 10μM |
| CP2C9-1-E | Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 5100 | 0.31 | ADME/T ≤ 10μM |
| CP3A4-2-E | Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic | Eukaryotes | 8600 | 0.30 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| KC1G1_HUMAN | Q9HCP0 | Casein Kinase I Gamma 1, Human | 520 | 0.37 | Binding ≤ 1μM |
| KS6A1_HUMAN | Q15418 | Ribosomal Protein S6 Kinase Alpha 1, Human | 780 | 0.36 | Binding ≤ 1μM |
| KC1G1_HUMAN | Q9HCP0 | Casein Kinase I Gamma 1, Human | 520 | 0.37 | Binding ≤ 10μM |
| MK01_HUMAN | P28482 | MAP Kinase ERK2, Human | 6300 | 0.30 | Binding ≤ 10μM |
| MAPK2_HUMAN | P49137 | MAP Kinase-activated Protein Kinase 2, Human | 4500 | 0.31 | Binding ≤ 10μM |
| KS6A1_HUMAN | Q15418 | Ribosomal Protein S6 Kinase Alpha 1, Human | 780 | 0.36 | Binding ≤ 10μM |
| AURKB_HUMAN | Q96GD4 | Serine/threonine-protein Kinase Aurora-B, Human | 6000 | 0.30 | Binding ≤ 10μM |
| CP2C9_HUMAN | P11712 | Cytochrome P450 2C9, Human | 5100 | 0.31 | ADME/T ≤ 10μM |
| CP3A4_HUMAN | P08684 | Cytochrome P450 3A4, Human | 8600 | 0.30 | 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 | |
| Butyrate Response Factor 1 (BRF1) destabilizes mRNA | |
| CREB phosphorylation | |
| CREB phosphorylation through the activation of Ras | |
| CYP2E1 reactions | |
| ERK/MAPK targets | |
| ERK2 activation | |
| ERKs are inactivated | |
| FCERI mediated MAPK activation | |
| Gastrin-CREB signalling pathway via PKC and MAPK | |
| Golgi Cisternae Pericentriolar Stack Reorganization | |
| Growth hormone receptor signaling | |
| 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 | |
| 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.
