| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 27th, 2004 | 20 | Yes |
4-(7-Butyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)-phenol
4-(7-Butyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)phenol
| 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) | 3.73 | 5.32 | -9.36 | 2 | 4 | 0 | 62 | 267.332 | 4 | ↓ |
| Hi High (pH 8-9.5) | 3.78 | 6.16 | -73.47 | 1 | 4 | -1 | 60 | 266.324 | 3 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 3.61e-02 g/l | DrugBank-experimental |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CCNA1-1-E | Cyclin A1 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 120 | 0.48 | Binding ≤ 10μM |
| CCNA2-1-E | Cyclin A2 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 120 | 0.48 | Binding ≤ 10μM |
| CCNB1-1-E | G2/mitotic-specific Cyclin B1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 150 | 0.48 | Binding ≤ 10μM |
| CCNB2-1-E | G2/mitotic-specific Cyclin B2 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 150 | 0.48 | Binding ≤ 10μM |
| CCNB3-1-E | G2/mitotic-specific Cyclin B3 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 150 | 0.48 | Binding ≤ 10μM |
| CCNE1-1-E | G1/S-specific Cyclin E1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 400 | 0.45 | Binding ≤ 10μM |
| CCNE2-1-E | G1/S-specific Cyclin E2 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 400 | 0.45 | Binding ≤ 10μM |
| CDK1-3-E | Cyclin-dependent Kinase 1 (cluster #3 Of 4), Eukaryotic | Eukaryotes | 150 | 0.48 | Binding ≤ 10μM |
| CDK2-5-E | Cyclin-dependent Kinase 2 (cluster #5 Of 5), Eukaryotic | Eukaryotes | 400 | 0.45 | Binding ≤ 10μM |
| CDK5-1-E | Cyclin-dependent Kinase 5 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 200 | 0.47 | Binding ≤ 10μM |
| CFTR-1-E | Cystic Fibrosis Transmembrane Conductance Regulator (cluster #1 Of 2), Eukaryotic | Eukaryotes | 150 | 0.48 | Binding ≤ 10μM |
| GSK3A-1-E | Glycogen Synthase Kinase-3 Alpha (cluster #1 Of 3), Eukaryotic | Eukaryotes | 500 | 0.44 | Binding ≤ 10μM |
| GSK3B-1-E | Glycogen Synthase Kinase-3 Beta (cluster #1 Of 7), Eukaryotic | Eukaryotes | 650 | 0.43 | Binding ≤ 10μM |
| MK08-1-E | Mitogen-activated Protein Kinase 8 (cluster #1 Of 5), Eukaryotic | Eukaryotes | 3300 | 0.38 | Binding ≤ 10μM |
| MK09-1-E | C-Jun N-terminal Kinase 2 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 3300 | 0.38 | Binding ≤ 10μM |
| MK10-2-E | C-Jun N-terminal Kinase 3 (cluster #2 Of 2), Eukaryotic | Eukaryotes | 3300 | 0.38 | Binding ≤ 10μM |
| CDK1-1-F | Cyclin-dependent Kinase 1 (cluster #1 Of 1), Fungal | Fungi | 2500 | 0.39 | Binding ≤ 10μM |
| Z104294-1-O | Cyclin-dependent Kinase 5/CDK5 Activator 1 (cluster #1 Of 2), Other | Other | 200 | 0.47 | Binding ≤ 10μM |
| Z80344-1-O | NT2 (Teratocarcinoma Cells) (cluster #1 Of 1), Other | Other | 7000 | 0.36 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CCNA1_HUMAN | P78396 | Cyclin A1, Human | 120 | 0.48 | Binding ≤ 1μM |
| CCNA2_HUMAN | P20248 | Cyclin A2, Human | 120 | 0.48 | Binding ≤ 1μM |
| CDK1_HUMAN | P06493 | Cyclin-dependent Kinase 1, Human | 150 | 0.48 | Binding ≤ 1μM |
| CDK2_HUMAN | P24941 | Cyclin-dependent Kinase 2, Human | 120 | 0.48 | Binding ≤ 1μM |
| CDK5_HUMAN | Q00535 | Cyclin-dependent Kinase 5, Human | 200 | 0.47 | Binding ≤ 1μM |
| Z104294 | Z104294 | Cyclin-dependent Kinase 5/CDK5 Activator 1 | 160 | 0.48 | Binding ≤ 1μM |
| CFTR_HUMAN | P13569 | Cystic Fibrosis Transmembrane Conductance Regulator, Human | 111 | 0.49 | Binding ≤ 1μM |
| CCNE1_HUMAN | P24864 | G1/S-specific Cyclin E1, Human | 400 | 0.45 | Binding ≤ 1μM |
| CCNE2_HUMAN | O96020 | G1/S-specific Cyclin E2, Human | 400 | 0.45 | Binding ≤ 1μM |
| CCNB1_HUMAN | P14635 | G2/mitotic-specific Cyclin B1, Human | 150 | 0.48 | Binding ≤ 1μM |
| CCNB2_HUMAN | O95067 | G2/mitotic-specific Cyclin B2, Human | 150 | 0.48 | Binding ≤ 1μM |
| CCNB3_HUMAN | Q8WWL7 | G2/mitotic-specific Cyclin B3, Human | 150 | 0.48 | Binding ≤ 1μM |
| GSK3A_HUMAN | P49840 | Glycogen Synthase Kinase-3 Alpha, Human | 500 | 0.44 | Binding ≤ 1μM |
| GSK3B_HUMAN | P49841 | Glycogen Synthase Kinase-3 Beta, Human | 650 | 0.43 | Binding ≤ 1μM |
| MK08_HUMAN | P45983 | C-Jun N-terminal Kinase 1, Human | 3300 | 0.38 | Binding ≤ 10μM |
| MK09_HUMAN | P45984 | C-Jun N-terminal Kinase 2, Human | 3300 | 0.38 | Binding ≤ 10μM |
| MK10_HUMAN | P53779 | C-Jun N-terminal Kinase 3, Human | 3300 | 0.38 | Binding ≤ 10μM |
| CDK1_YEAST | P00546 | Cell Division Control Protein 28, Yeast | 2500 | 0.39 | Binding ≤ 10μM |
| CCNA1_HUMAN | P78396 | Cyclin A1, Human | 120 | 0.48 | Binding ≤ 10μM |
| CCNA2_HUMAN | P20248 | Cyclin A2, Human | 120 | 0.48 | Binding ≤ 10μM |
| CDK1_HUMAN | P06493 | Cyclin-dependent Kinase 1, Human | 150 | 0.48 | Binding ≤ 10μM |
| CDK2_HUMAN | P24941 | Cyclin-dependent Kinase 2, Human | 120 | 0.48 | Binding ≤ 10μM |
| CDK5_HUMAN | Q00535 | Cyclin-dependent Kinase 5, Human | 200 | 0.47 | Binding ≤ 10μM |
| Z104294 | Z104294 | Cyclin-dependent Kinase 5/CDK5 Activator 1 | 160 | 0.48 | Binding ≤ 10μM |
| CFTR_HUMAN | P13569 | Cystic Fibrosis Transmembrane Conductance Regulator, Human | 111 | 0.49 | Binding ≤ 10μM |
| CCNE1_HUMAN | P24864 | G1/S-specific Cyclin E1, Human | 400 | 0.45 | Binding ≤ 10μM |
| CCNE2_HUMAN | O96020 | G1/S-specific Cyclin E2, Human | 400 | 0.45 | Binding ≤ 10μM |
| CCNB1_HUMAN | P14635 | G2/mitotic-specific Cyclin B1, Human | 150 | 0.48 | Binding ≤ 10μM |
| CCNB2_HUMAN | O95067 | G2/mitotic-specific Cyclin B2, Human | 150 | 0.48 | Binding ≤ 10μM |
| CCNB3_HUMAN | Q8WWL7 | G2/mitotic-specific Cyclin B3, Human | 150 | 0.48 | Binding ≤ 10μM |
| GSK3A_HUMAN | P49840 | Glycogen Synthase Kinase-3 Alpha, Human | 1500 | 0.41 | Binding ≤ 10μM |
| GSK3B_HUMAN | P49841 | Glycogen Synthase Kinase-3 Beta, Human | 1500 | 0.41 | Binding ≤ 10μM |
| Z80344 | Z80344 | NT2 (Teratocarcinoma Cells) | 7000 | 0.36 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| ABC-family proteins mediated transport | |
| Activation of ATR in response to replication stress | |
| Activation of BIM and translocation to mitochondria | |
| Activation of BMF and translocation to mitochondria | |
| Activation of NIMA Kinases NEK9, NEK6, NEK7 | |
| Activation of the AP-1 family of transcription factors | |
| 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 | |
| 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 | |
| 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 | |
| DNA Damage/Telomere Stress Induced Senescence | |
| DSCAM interactions | |
| E2F mediated regulation of DNA replication | |
| E2F-enabled inhibition of pre-replication complex formation | |
| ERK1 activation | |
| Factors involved in megakaryocyte development and platelet production | |
| FCERI mediated MAPK activation | |
| G0 and Early G1 | |
| G1/S-Specific Transcription | |
| G2 Phase | |
| G2/M DNA replication checkpoint | |
| Golgi Cisternae Pericentriolar Stack Reorganization | |
| JNK (c-Jun kinases) phosphorylation and activation mediated by activated human | |
| 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 | |
| NRAGE signals death through JNK | |
| NRIF signals cell death from the nucleus | |
| Nuclear Pore Complex (NPC) Disassembly | |
| Orc1 removal from chromatin | |
| Oxidative Stress Induced Senescence | |
| 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 | |
| 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 | |
| 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 | |
| truncations of AMER1 destabilize the destruction complex | |
| XBP1(S) activates chaperone genes |
No pre-computed analogs available. Try a structural similarity search.