| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 21st, 2005 | 23 | No |
Popular Name: Cdk2/9Inhibitor Cdk2/9Inhibitor
Find On: PubMed — Wikipedia — Google
CAS Number: 507487-89-0
| 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) | 2.81 | -2.06 | -14.33 | 3 | 8 | 0 | 122 | 328.357 | 4 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 1.59e-02 g/l | DrugBank-experimental |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ABL1-1-E | Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic | Eukaryotes | 160 | 0.41 | Binding ≤ 10μM |
| ABL2-1-E | Tyrosine-protein Kinase ABL2 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 160 | 0.41 | Binding ≤ 10μM |
| AURKA-3-E | Serine/threonine-protein Kinase Aurora-A (cluster #3 Of 3), Eukaryotic | Eukaryotes | 73 | 0.43 | Binding ≤ 10μM |
| AURKB-1-E | Serine/threonine-protein Kinase Aurora-B (cluster #1 Of 2), Eukaryotic | Eukaryotes | 57 | 0.44 | Binding ≤ 10μM |
| CCNB1-1-E | G2/mitotic-specific Cyclin B1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 80 | 0.43 | Binding ≤ 10μM |
| CCNB2-1-E | G2/mitotic-specific Cyclin B2 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 80 | 0.43 | Binding ≤ 10μM |
| CCNE1-1-E | G1/S-specific Cyclin E1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 2 | 0.53 | Binding ≤ 10μM |
| CCNE2-1-E | G1/S-specific Cyclin E2 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 2 | 0.53 | Binding ≤ 10μM |
| CCNH-1-E | Cyclin H (cluster #1 Of 1), Eukaryotic | Eukaryotes | 70 | 0.44 | Binding ≤ 10μM |
| CCNT1-1-E | Cyclin T1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 4 | 0.51 | Binding ≤ 10μM |
| CDK1-1-E | Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic | Eukaryotes | 80 | 0.43 | Binding ≤ 10μM |
| CDK2-1-E | Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic | Eukaryotes | 2 | 0.53 | Binding ≤ 10μM |
| CDK4-1-E | Cyclin-dependent Kinase 4 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 53 | 0.44 | Binding ≤ 10μM |
| CDK7-1-E | Cyclin-dependent Kinase 7 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 70 | 0.44 | Binding ≤ 10μM |
| CDK9-1-E | Cyclin-dependent Kinase 9 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 4 | 0.51 | Binding ≤ 10μM |
| GSK3B-1-E | Glycogen Synthase Kinase-3 Beta (cluster #1 Of 7), Eukaryotic | Eukaryotes | 20 | 0.47 | Binding ≤ 10μM |
| Z104295-1-O | Cyclin-dependent Kinase 4/cyclin D1 (cluster #1 Of 2), Other | Other | 53 | 0.44 | Binding ≤ 10μM |
| Z50587-1-O | Homo Sapiens (cluster #1 Of 9), Other | Other | 300 | 0.40 | Functional ≤ 10μM |
| Z81034-1-O | A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 10), Other | Other | 48 | 0.45 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CCNH_HUMAN | P51946 | Cyclin H, Human | 70 | 0.44 | Binding ≤ 1μM |
| CCNT1_HUMAN | O60563 | Cyclin T1, Human | 4 | 0.51 | Binding ≤ 1μM |
| CDK1_HUMAN | P06493 | Cyclin-dependent Kinase 1, Human | 80 | 0.43 | Binding ≤ 1μM |
| CDK2_HUMAN | P24941 | Cyclin-dependent Kinase 2, Human | 2 | 0.53 | Binding ≤ 1μM |
| CDK4_HUMAN | P11802 | Cyclin-dependent Kinase 4, Human | 53 | 0.44 | Binding ≤ 1μM |
| Z104295 | Z104295 | Cyclin-dependent Kinase 4/cyclin D1 | 53 | 0.44 | Binding ≤ 1μM |
| CDK7_HUMAN | P50613 | Cyclin-dependent Kinase 7, Human | 70 | 0.44 | Binding ≤ 1μM |
| CDK9_HUMAN | P50750 | Cyclin-dependent Kinase 9, Human | 4 | 0.51 | Binding ≤ 1μM |
| CCNE1_HUMAN | P24864 | G1/S-specific Cyclin E1, Human | 2 | 0.53 | Binding ≤ 1μM |
| CCNE2_HUMAN | O96020 | G1/S-specific Cyclin E2, Human | 2 | 0.53 | Binding ≤ 1μM |
| CCNB1_HUMAN | P14635 | G2/mitotic-specific Cyclin B1, Human | 80 | 0.43 | Binding ≤ 1μM |
| CCNB2_HUMAN | O95067 | G2/mitotic-specific Cyclin B2, Human | 80 | 0.43 | Binding ≤ 1μM |
| GSK3B_HUMAN | P49841 | Glycogen Synthase Kinase-3 Beta, Human | 20 | 0.47 | Binding ≤ 1μM |
| AURKA_HUMAN | O14965 | Serine/threonine-protein Kinase Aurora-A, Human | 73 | 0.43 | Binding ≤ 1μM |
| AURKB_HUMAN | Q96GD4 | Serine/threonine-protein Kinase Aurora-B, Human | 57 | 0.44 | Binding ≤ 1μM |
| ABL1_HUMAN | P00519 | Tyrosine-protein Kinase ABL, Human | 160 | 0.41 | Binding ≤ 1μM |
| ABL2_HUMAN | P42684 | Tyrosine-protein Kinase ABL2, Human | 160 | 0.41 | Binding ≤ 1μM |
| CCNH_HUMAN | P51946 | Cyclin H, Human | 70 | 0.44 | Binding ≤ 10μM |
| CCNT1_HUMAN | O60563 | Cyclin T1, Human | 4 | 0.51 | Binding ≤ 10μM |
| CDK1_HUMAN | P06493 | Cyclin-dependent Kinase 1, Human | 80 | 0.43 | Binding ≤ 10μM |
| CDK2_HUMAN | P24941 | Cyclin-dependent Kinase 2, Human | 2 | 0.53 | Binding ≤ 10μM |
| CDK4_HUMAN | P11802 | Cyclin-dependent Kinase 4, Human | 53 | 0.44 | Binding ≤ 10μM |
| Z104295 | Z104295 | Cyclin-dependent Kinase 4/cyclin D1 | 53 | 0.44 | Binding ≤ 10μM |
| CDK7_HUMAN | P50613 | Cyclin-dependent Kinase 7, Human | 70 | 0.44 | Binding ≤ 10μM |
| CDK9_HUMAN | P50750 | Cyclin-dependent Kinase 9, Human | 4 | 0.51 | Binding ≤ 10μM |
| CCNE1_HUMAN | P24864 | G1/S-specific Cyclin E1, Human | 2 | 0.53 | Binding ≤ 10μM |
| CCNE2_HUMAN | O96020 | G1/S-specific Cyclin E2, Human | 2 | 0.53 | Binding ≤ 10μM |
| CCNB1_HUMAN | P14635 | G2/mitotic-specific Cyclin B1, Human | 80 | 0.43 | Binding ≤ 10μM |
| CCNB2_HUMAN | O95067 | G2/mitotic-specific Cyclin B2, Human | 80 | 0.43 | Binding ≤ 10μM |
| GSK3B_HUMAN | P49841 | Glycogen Synthase Kinase-3 Beta, Human | 20 | 0.47 | Binding ≤ 10μM |
| AURKA_HUMAN | O14965 | Serine/threonine-protein Kinase Aurora-A, Human | 73 | 0.43 | Binding ≤ 10μM |
| AURKB_HUMAN | Q96GD4 | Serine/threonine-protein Kinase Aurora-B, Human | 57 | 0.44 | Binding ≤ 10μM |
| ABL1_HUMAN | P00519 | Tyrosine-protein Kinase ABL, Human | 160 | 0.41 | Binding ≤ 10μM |
| ABL2_HUMAN | P42684 | Tyrosine-protein Kinase ABL2, Human | 160 | 0.41 | Binding ≤ 10μM |
| Z81034 | Z81034 | A2780 (Ovarian Carcinoma Cells) | 48 | 0.45 | Functional ≤ 10μM |
| Z50587 | Z50587 | Homo Sapiens | 300 | 0.40 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Activation of ATR in response to replication stress | |
| Activation of NIMA Kinases NEK9, NEK6, NEK7 | |
| Activation of the pre-replicative complex | |
| AKT phosphorylates targets in the cytosol | |
| APC truncation mutants have impaired AXIN binding | |
| APC/C:Cdc20 mediated degradation of Cyclin B | |
| APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins | |
| AXIN missense mutants destabilize the destruction complex | |
| Beta-catenin phosphorylation cascade | |
| CDK-mediated phosphorylation and removal of Cdc6 | |
| CDO in myogenesis | |
| Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex | |
| Condensation of Prometaphase Chromosomes | |
| Condensation of Prophase Chromosomes | |
| 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 B2 mediated events | |
| Cyclin D associated events in G1 | |
| Cyclin E associated events during G1/S transition | |
| 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 | |
| DNA Damage/Telomere Stress Induced Senescence | |
| Dual incision reaction in GG-NER | |
| Dual incision reaction in TC-NER | |
| E2F mediated regulation of DNA replication | |
| E2F-enabled inhibition of pre-replication complex formation | |
| ERK1 activation | |
| 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 | |
| G0 and Early G1 | |
| G1/S-Specific Transcription | |
| G2 Phase | |
| G2/M DNA replication checkpoint | |
| Golgi Cisternae Pericentriolar Stack Reorganization | |
| HIV elongation arrest and recovery | |
| HIV Transcription Initiation | |
| Interactions of Tat with host cellular proteins | |
| Loss of Nlp from mitotic centrosomes | |
| Loss of proteins required for interphase microtubule organization from the ce | |
| MASTL Facilitates Mitotic Progression | |
| Meiotic recombination | |
| misspliced GSK3beta mutants stabilize beta-catenin | |
| Mitotic Prometaphase | |
| mRNA Capping | |
| NoRC negatively regulates rRNA expression | |
| Nuclear Pore Complex (NPC) Disassembly | |
| Oncogene Induced Senescence | |
| Orc1 removal from chromatin | |
| Oxidative Stress Induced Senescence | |
| p53-Dependent G1 DNA Damage Response | |
| Pausing and recovery of HIV elongation | |
| Pausing and recovery of Tat-mediated HIV elongation | |
| Phosphorylation of Emi1 | |
| Phosphorylation of proteins involved in G1/S transition by active Cyclin E:Cdk2 | |
| Phosphorylation of proteins involved in the G2/M transition by Cyclin A:Cdc2 com | |
| Phosphorylation of the APC/C | |
| Polo-like kinase mediated events | |
| Recruitment of mitotic centrosome proteins and complexes | |
| Recruitment of NuMA to mitotic centrosomes | |
| Regulation of actin dynamics for phagocytic cup formation | |
| Regulation of APC/C activators between G1/S and early anaphase | |
| Regulation of HSF1-mediated heat shock response | |
| Regulation of PLK1 Activity at G2/M Transition | |
| Resolution of Sister Chromatid Cohesion | |
| RMTs methylate histone arginines | |
| 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 | |
| Role of Abl in Robo-Slit signaling | |
| 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) | |
| Separation of Sister Chromatids | |
| SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription | |
| T41 mutants of beta-catenin aren't phosphorylated | |
| Tat-mediated elongation of the HIV-1 transcript | |
| Tat-mediated HIV elongation arrest and recovery | |
| Transcription of the HIV genome | |
| Transcriptional regulation of white adipocyte differentiation | |
| truncations of AMER1 destabilize the destruction complex | |
| Ubiquitin-dependent degradation of Cyclin D1 |
