| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 19th, 2006 | 30 | No |
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CAS Number: 396091-16-0
| 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) | 1.11 | 2.34 | -18.15 | 4 | 7 | 0 | 107 | 409.417 | 6 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 4.55e-02 g/l | DrugBank-experimental |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CDK16-1-E | Serine/threonine-protein Kinase PCTAIRE-1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 12 | 0.37 | Binding ≤ 10μM |
| CDK17-1-E | Serine/threonine-protein Kinase PCTAIRE-2 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 69 | 0.33 | Binding ≤ 10μM |
| CDK18-1-E | Serine/threonine-protein Kinase PCTAIRE-3 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 110 | 0.32 | Binding ≤ 10μM |
| CDK2-2-E | Cyclin-dependent Kinase 2 (cluster #2 Of 5), Eukaryotic | Eukaryotes | 150 | 0.32 | Binding ≤ 10μM |
| CDK3-1-E | Cyclin-dependent Kinase 3 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 80 | 0.33 | Binding ≤ 10μM |
| CDK5-1-E | Cyclin-dependent Kinase 5 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 6800 | 0.24 | Binding ≤ 10μM |
| CDK7-1-E | Cyclin-dependent Kinase 7 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 41 | 0.34 | Binding ≤ 10μM |
| CDK9-1-E | Cyclin-dependent Kinase 9 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 410 | 0.30 | Binding ≤ 10μM |
| CLK1-2-E | Dual Specificty Protein Kinase CLK1 (cluster #2 Of 2), Eukaryotic | Eukaryotes | 16 | 0.36 | Binding ≤ 10μM |
| CLK2-1-E | Dual Specificity Protein Kinase CLK2 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 10 | 0.37 | Binding ≤ 10μM |
| CLK3-1-E | Dual Specificity Protein Kinase CLK3 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 310 | 0.30 | Binding ≤ 10μM |
| CLK4-1-E | Dual Specificity Protein Kinase CLK4 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 110 | 0.32 | Binding ≤ 10μM |
| DYR1B-1-E | Dual Specificity Tyrosine-phosphorylation-regulated Kinase 1B (cluster #1 Of 1), Eukaryotic | Eukaryotes | 87 | 0.33 | Binding ≤ 10μM |
| GSK3A-1-E | Glycogen Synthase Kinase-3 Alpha (cluster #1 Of 3), Eukaryotic | Eukaryotes | 2 | 0.41 | Binding ≤ 10μM |
| GSK3B-1-E | Glycogen Synthase Kinase-3 Beta (cluster #1 Of 7), Eukaryotic | Eukaryotes | 1 | 0.42 | Binding ≤ 10μM |
| KPCA-1-E | Protein Kinase C Alpha (cluster #1 Of 6), Eukaryotic | Eukaryotes | 400 | 0.30 | Binding ≤ 10μM |
| MK07-1-E | Mitogen-activated Protein Kinase 7 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 5600 | 0.25 | Binding ≤ 10μM |
| MK15-1-E | Mitogen-activated Protein Kinase 15 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 32 | 0.35 | Binding ≤ 10μM |
| PLK4-1-E | Serine/threonine-protein Kinase PLK4 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 320 | 0.30 | Binding ≤ 10μM |
| STK16-1-E | Serine/threonine-protein Kinase 16 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 230 | 0.31 | Binding ≤ 10μM |
| TTK-1-E | Dual Specificity Protein Kinase TTK (cluster #1 Of 2), Eukaryotic | Eukaryotes | 6700 | 0.24 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CDK2_HUMAN | P24941 | Cyclin-dependent Kinase 2, Human | 150 | 0.32 | Binding ≤ 1μM |
| CDK3_HUMAN | Q00526 | Cyclin-dependent Kinase 3, Human | 80 | 0.33 | Binding ≤ 1μM |
| CDK7_HUMAN | P50613 | Cyclin-dependent Kinase 7, Human | 41 | 0.34 | Binding ≤ 1μM |
| CDK9_HUMAN | P50750 | Cyclin-dependent Kinase 9, Human | 410 | 0.30 | Binding ≤ 1μM |
| CLK2_HUMAN | P49760 | Dual Specificity Protein Kinase CLK2, Human | 10 | 0.37 | Binding ≤ 1μM |
| CLK3_HUMAN | P49761 | Dual Specificity Protein Kinase CLK3, Human | 310 | 0.30 | Binding ≤ 1μM |
| CLK4_HUMAN | Q9HAZ1 | Dual Specificity Protein Kinase CLK4, Human | 110 | 0.32 | Binding ≤ 1μM |
| DYR1B_HUMAN | Q9Y463 | Dual Specificity Tyrosine-phosphorylation-regulated Kinase 1B, Human | 87 | 0.33 | Binding ≤ 1μM |
| CLK1_HUMAN | P49759 | Dual Specificty Protein Kinase CLK1, Human | 16 | 0.36 | Binding ≤ 1μM |
| GSK3A_HUMAN | P49840 | Glycogen Synthase Kinase-3 Alpha, Human | 1.5 | 0.41 | Binding ≤ 1μM |
| GSK3B_HUMAN | P49841 | Glycogen Synthase Kinase-3 Beta, Human | 0.1 | 0.47 | Binding ≤ 1μM |
| MK15_HUMAN | Q8TD08 | Mitogen-activated Protein Kinase 15, Human | 32 | 0.35 | Binding ≤ 1μM |
| KPCA_HUMAN | P17252 | Protein Kinase C Alpha, Human | 400 | 0.30 | Binding ≤ 1μM |
| STK16_HUMAN | O75716 | Serine/threonine-protein Kinase 16, Human | 230 | 0.31 | Binding ≤ 1μM |
| CDK16_HUMAN | Q00536 | Serine/threonine-protein Kinase PCTAIRE-1, Human | 12 | 0.37 | Binding ≤ 1μM |
| CDK17_HUMAN | Q00537 | Serine/threonine-protein Kinase PCTAIRE-2, Human | 69 | 0.33 | Binding ≤ 1μM |
| CDK18_HUMAN | Q07002 | Serine/threonine-protein Kinase PCTAIRE-3, Human | 110 | 0.32 | Binding ≤ 1μM |
| PLK4_HUMAN | O00444 | Serine/threonine-protein Kinase PLK4, Human | 320 | 0.30 | Binding ≤ 1μM |
| CDK2_HUMAN | P24941 | Cyclin-dependent Kinase 2, Human | 150 | 0.32 | Binding ≤ 10μM |
| CDK3_HUMAN | Q00526 | Cyclin-dependent Kinase 3, Human | 80 | 0.33 | Binding ≤ 10μM |
| CDK5_HUMAN | Q00535 | Cyclin-dependent Kinase 5, Human | 6800 | 0.24 | Binding ≤ 10μM |
| CDK7_HUMAN | P50613 | Cyclin-dependent Kinase 7, Human | 41 | 0.34 | Binding ≤ 10μM |
| CDK9_HUMAN | P50750 | Cyclin-dependent Kinase 9, Human | 410 | 0.30 | Binding ≤ 10μM |
| CLK2_HUMAN | P49760 | Dual Specificity Protein Kinase CLK2, Human | 10 | 0.37 | Binding ≤ 10μM |
| CLK3_HUMAN | P49761 | Dual Specificity Protein Kinase CLK3, Human | 310 | 0.30 | Binding ≤ 10μM |
| CLK4_HUMAN | Q9HAZ1 | Dual Specificity Protein Kinase CLK4, Human | 110 | 0.32 | Binding ≤ 10μM |
| TTK_HUMAN | P33981 | Dual Specificity Protein Kinase TTK, Human | 6700 | 0.24 | Binding ≤ 10μM |
| DYR1B_HUMAN | Q9Y463 | Dual Specificity Tyrosine-phosphorylation-regulated Kinase 1B, Human | 87 | 0.33 | Binding ≤ 10μM |
| CLK1_HUMAN | P49759 | Dual Specificty Protein Kinase CLK1, Human | 16 | 0.36 | Binding ≤ 10μM |
| GSK3A_HUMAN | P49840 | Glycogen Synthase Kinase-3 Alpha, Human | 1.5 | 0.41 | Binding ≤ 10μM |
| GSK3B_HUMAN | P49841 | Glycogen Synthase Kinase-3 Beta, Human | 0.1 | 0.47 | Binding ≤ 10μM |
| MK15_HUMAN | Q8TD08 | Mitogen-activated Protein Kinase 15, Human | 32 | 0.35 | Binding ≤ 10μM |
| MK07_HUMAN | Q13164 | Mitogen-activated Protein Kinase 7, Human | 5600 | 0.25 | Binding ≤ 10μM |
| KPCA_HUMAN | P17252 | Protein Kinase C Alpha, Human | 400 | 0.30 | Binding ≤ 10μM |
| STK16_HUMAN | O75716 | Serine/threonine-protein Kinase 16, Human | 230 | 0.31 | Binding ≤ 10μM |
| CDK16_HUMAN | Q00536 | Serine/threonine-protein Kinase PCTAIRE-1, Human | 12 | 0.37 | Binding ≤ 10μM |
| CDK17_HUMAN | Q00537 | Serine/threonine-protein Kinase PCTAIRE-2, Human | 69 | 0.33 | Binding ≤ 10μM |
| CDK18_HUMAN | Q07002 | Serine/threonine-protein Kinase PCTAIRE-3, Human | 110 | 0.32 | Binding ≤ 10μM |
| PLK4_HUMAN | O00444 | Serine/threonine-protein Kinase PLK4, Human | 320 | 0.30 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Acetylcholine regulates insulin secretion | |
| Activation of ATR in response to replication stress | |
| Activation of the pre-replicative complex | |
| AKT phosphorylates targets in the cytosol | |
| APC truncation mutants have impaired AXIN binding | |
| AXIN missense mutants destabilize the destruction complex | |
| Beta-catenin phosphorylation cascade | |
| Ca2+ pathway | |
| Calmodulin induced events | |
| CDK-mediated phosphorylation and removal of Cdc6 | |
| Constitutive PI3K/AKT Signaling in Cancer | |
| CRMPs in Sema3A signaling | |
| Cyclin A/B1 associated events during G2/M transition | |
| Cyclin A:Cdk2-associated events at S phase entry | |
| Cyclin D associated events in G1 | |
| Cyclin E associated events during G1/S transition | |
| DARPP-32 events | |
| Degradation of beta-catenin by the destruction complex | |
| Depolymerisation of the Nuclear Lamina | |
| disassembly of the destruction complex and recruitment of AXIN to the membrane | |
| Disinhibition of SNARE formation | |
| DNA Damage/Telomere Stress Induced Senescence | |
| Dual incision reaction in GG-NER | |
| Dual incision reaction in TC-NER | |
| EGFR Transactivation by Gastrin | |
| ERK/MAPK targets | |
| ERKs are inactivated | |
| Factors involved in megakaryocyte development and platelet production | |
| Formation of HIV elongation complex in the absence of HIV Tat | |
| Formation of HIV-1 elongation complex containing HIV-1 Tat | |
| Formation of incision complex in GG-NER | |
| Formation of RNA Pol II elongation complex | |
| Formation of the Early Elongation Complex | |
| Formation of the HIV-1 Early Elongation Complex | |
| Formation of transcription-coupled NER (TC-NER) repair complex | |
| G alpha (z) signalling events | |
| G0 and Early G1 | |
| G2 Phase | |
| Gastrin-CREB signalling pathway via PKC and MAPK | |
| HIV elongation arrest and recovery | |
| HIV Transcription Initiation | |
| HuR stabilizes mRNA | |
| Inactivation, recovery and regulation of the phototransduction cascade | |
| Interactions of Tat with host cellular proteins | |
| Loss of Nlp from mitotic centrosomes | |
| Loss of proteins required for interphase microtubule organization from the ce | |
| Meiotic recombination | |
| misspliced GSK3beta mutants stabilize beta-catenin | |
| mRNA Capping | |
| NoRC negatively regulates rRNA expression | |
| Orc1 removal from chromatin | |
| p53-Dependent G1 DNA Damage Response | |
| Pausing and recovery of HIV elongation | |
| Pausing and recovery of Tat-mediated HIV elongation | |
| Phosphorylation of proteins involved in G1/S transition by active Cyclin E:Cdk2 | |
| Recruitment of mitotic centrosome proteins and complexes | |
| Regulation of APC/C activators between G1/S and early anaphase | |
| Regulation of HSF1-mediated heat shock response | |
| Regulation of KIT signaling | |
| Regulation of PLK1 Activity at G2/M Transition | |
| Response to elevated platelet cytosolic Ca2+ | |
| RNA Pol II CTD phosphorylation and interaction with CE | |
| RNA Polymerase I Chain Elongation | |
| RNA Polymerase I Promoter Escape | |
| RNA Polymerase I Transcription Initiation | |
| RNA Polymerase I Transcription Termination | |
| RNA Polymerase II HIV Promoter Escape | |
| RNA Polymerase II Pre-transcription Events | |
| RNA Polymerase II Promoter Escape | |
| RNA Polymerase II Transcription Elongation | |
| RNA Polymerase II Transcription Initiation | |
| RNA Polymerase II Transcription Initiation And Promoter Clearance | |
| RNA Polymerase II Transcription Pre-Initiation And Promoter Opening | |
| S33 mutants of beta-catenin aren't phosphorylated | |
| S37 mutants of beta-catenin aren't phosphorylated | |
| S45 mutants of beta-catenin aren't phosphorylated | |
| SCF(Skp2)-mediated degradation of p27/p21 | |
| Senescence-Associated Secretory Phenotype (SASP) | |
| Signaling by SCF-KIT | |
| Signalling to ERK5 | |
| SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription | |
| Syndecan interactions | |
| T41 mutants of beta-catenin aren't phosphorylated | |
| Tat-mediated elongation of the HIV-1 transcript | |
| Tat-mediated HIV elongation arrest and recovery | |
| Trafficking of GluR2-containing AMPA receptors | |
| Transcription of the HIV genome | |
| truncations of AMER1 destabilize the destruction complex | |
| VEGFR2 mediated cell proliferation | |
| WNT5A-dependent internalization of FZD4 | |
| XBP1(S) activates chaperone genes |
