| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 12th, 2009 | 28 | No |
Popular Name: 3-(2-hydroxyphenyl)-4-[1-(3-methoxypropyl)pyrrolo[5,4-b]pyridin-3-yl]pyrrole-2,5-dione 3-(2-hydroxyphenyl)-4-[1-(3-meth…
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| 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) | 2.47 | 5.26 | -17.61 | 2 | 7 | 0 | 97 | 377.4 | 6 | ↓ |
| Mid Mid (pH 6-8) | 2.47 | 6.05 | -51.03 | 1 | 7 | -1 | 100 | 376.392 | 6 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CCNA1-1-E | Cyclin A1 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 430 | 0.32 | Binding ≤ 10μM |
| CCNA2-1-E | Cyclin A2 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 430 | 0.32 | Binding ≤ 10μM |
| CCNB1-2-E | G2/mitotic-specific Cyclin B1 (cluster #2 Of 2), Eukaryotic | Eukaryotes | 700 | 0.31 | Binding ≤ 10μM |
| CCNB2-2-E | G2/mitotic-specific Cyclin B2 (cluster #2 Of 2), Eukaryotic | Eukaryotes | 700 | 0.31 | Binding ≤ 10μM |
| CCNB3-2-E | G2/mitotic-specific Cyclin B3 (cluster #2 Of 2), Eukaryotic | Eukaryotes | 700 | 0.31 | Binding ≤ 10μM |
| CDK1-1-E | Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic | Eukaryotes | 700 | 0.31 | Binding ≤ 10μM |
| CDK2-2-E | Cyclin-dependent Kinase 2 (cluster #2 Of 5), Eukaryotic | Eukaryotes | 430 | 0.32 | Binding ≤ 10μM |
| GSK3B-1-E | Glycogen Synthase Kinase-3 Beta (cluster #1 Of 7), Eukaryotic | Eukaryotes | 45 | 0.37 | Binding ≤ 10μM |
| KPCB-1-E | Protein Kinase C Beta (cluster #1 Of 4), Eukaryotic | Eukaryotes | 4360 | 0.27 | Binding ≤ 10μM |
| KS6A3-1-E | Ribosomal Protein S6 Kinase Alpha 3 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 2000 | 0.28 | Binding ≤ 10μM |
| GSK3B-1-E | Glycogen Synthase Kinase-3 Beta (cluster #1 Of 1), Eukaryotic | Eukaryotes | 390 | 0.32 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CCNA1_HUMAN | P78396 | Cyclin A1, Human | 430 | 0.32 | Binding ≤ 1μM |
| CCNA2_HUMAN | P20248 | Cyclin A2, Human | 430 | 0.32 | Binding ≤ 1μM |
| CDK1_HUMAN | P06493 | Cyclin-dependent Kinase 1, Human | 700 | 0.31 | Binding ≤ 1μM |
| CDK2_HUMAN | P24941 | Cyclin-dependent Kinase 2, Human | 430 | 0.32 | Binding ≤ 1μM |
| CCNB1_HUMAN | P14635 | G2/mitotic-specific Cyclin B1, Human | 700 | 0.31 | Binding ≤ 1μM |
| CCNB2_HUMAN | O95067 | G2/mitotic-specific Cyclin B2, Human | 700 | 0.31 | Binding ≤ 1μM |
| CCNB3_HUMAN | Q8WWL7 | G2/mitotic-specific Cyclin B3, Human | 700 | 0.31 | Binding ≤ 1μM |
| GSK3B_HUMAN | P49841 | Glycogen Synthase Kinase-3 Beta, Human | 45 | 0.37 | Binding ≤ 1μM |
| CCNA1_HUMAN | P78396 | Cyclin A1, Human | 430 | 0.32 | Binding ≤ 10μM |
| CCNA2_HUMAN | P20248 | Cyclin A2, Human | 430 | 0.32 | Binding ≤ 10μM |
| CDK1_HUMAN | P06493 | Cyclin-dependent Kinase 1, Human | 700 | 0.31 | Binding ≤ 10μM |
| CDK2_HUMAN | P24941 | Cyclin-dependent Kinase 2, Human | 430 | 0.32 | Binding ≤ 10μM |
| CCNB1_HUMAN | P14635 | G2/mitotic-specific Cyclin B1, Human | 700 | 0.31 | Binding ≤ 10μM |
| CCNB2_HUMAN | O95067 | G2/mitotic-specific Cyclin B2, Human | 700 | 0.31 | Binding ≤ 10μM |
| CCNB3_HUMAN | Q8WWL7 | G2/mitotic-specific Cyclin B3, Human | 700 | 0.31 | Binding ≤ 10μM |
| GSK3B_HUMAN | P49841 | Glycogen Synthase Kinase-3 Beta, Human | 45 | 0.37 | Binding ≤ 10μM |
| KPCB_HUMAN | P05771 | Protein Kinase C Beta, Human | 4360 | 0.27 | Binding ≤ 10μM |
| KS6A3_HUMAN | P51812 | Ribosomal Protein S6 Kinase Alpha 3, Human | 2000 | 0.28 | Binding ≤ 10μM |
| GSK3B_HUMAN | P49841 | Glycogen Synthase Kinase-3 Beta, Human | 390 | 0.32 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Activation of ATR in response to replication stress | |
| Activation of NF-kappaB in B cells | |
| 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 | |
| AXIN missense mutants destabilize the destruction complex | |
| Beta-catenin phosphorylation cascade | |
| CDK-mediated phosphorylation and removal of Cdc6 | |
| Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex | |
| Condensation of Prometaphase Chromosomes | |
| Condensation of Prophase Chromosomes | |
| Constitutive PI3K/AKT Signaling in Cancer | |
| CREB phosphorylation | |
| CREB phosphorylation through the activation of Ras | |
| 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 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 | |
| Disinhibition of SNARE formation | |
| DNA Damage/Telomere Stress Induced Senescence | |
| E2F mediated regulation of DNA replication | |
| E2F-enabled inhibition of pre-replication complex formation | |
| ERK/MAPK targets | |
| ERK1 activation | |
| Factors involved in megakaryocyte development and platelet production | |
| G alpha (z) signalling events | |
| G0 and Early G1 | |
| G1/S-Specific Transcription | |
| G2 Phase | |
| G2/M DNA replication checkpoint | |
| Gastrin-CREB signalling pathway via PKC and MAPK | |
| Golgi Cisternae Pericentriolar Stack Reorganization | |
| 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 | |
| Nuclear Pore Complex (NPC) Disassembly | |
| Orc1 removal from chromatin | |
| p53-Dependent G1 DNA Damage Response | |
| 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 | |
| Recycling pathway of L1 | |
| 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 | |
| Response to elevated platelet cytosolic Ca2+ | |
| RSK activation | |
| 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) | |
| T41 mutants of beta-catenin aren't phosphorylated | |
| Trafficking of GluR2-containing AMPA receptors | |
| truncations of AMER1 destabilize the destruction complex | |
| VEGFR2 mediated cell proliferation | |
| WNT5A-dependent internalization of FZD4 |
