| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 22nd, 2008 | 20 | Yes |
Popular Name: INDIRUBIN INDIRUBIN
Find On: PubMed — Wikipedia — Google
CAS Numbers: 479-41-4 , [479-41-4]
(3Z)-3-(3-Oxo-1,3-dihydro-2H-indol-2-ylidene)-1,3-dihydro-2H-indol-2-one
CPD000466311; IDARUBICIN; SAM001246563
| 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) | 3.11 | 4.28 | -54.71 | 1 | 4 | -1 | 69 | 261.26 | 1 | ↓ |
| Lo Low (pH 4.5-6) | 3.11 | 3.49 | -13.33 | 2 | 4 | 0 | 66 | 262.268 | 1 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP00750i | NIH Clinical Collection via PubChem |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP00750i | NIH Clinical Collection via PubChem |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CCNB-1-E | G2/mitotic-specific Cyclin B (cluster #1 Of 1), Eukaryotic | Eukaryotes | 10000 | 0.35 | Binding ≤ 10μM |
| CCNB1-2-E | G2/mitotic-specific Cyclin B1 (cluster #2 Of 2), Eukaryotic | Eukaryotes | 6500 | 0.36 | Binding ≤ 10μM |
| CCNB2-2-E | G2/mitotic-specific Cyclin B2 (cluster #2 Of 2), Eukaryotic | Eukaryotes | 6500 | 0.36 | Binding ≤ 10μM |
| CCNB3-2-E | G2/mitotic-specific Cyclin B3 (cluster #2 Of 2), Eukaryotic | Eukaryotes | 6500 | 0.36 | Binding ≤ 10μM |
| CDK1-1-E | Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic | Eukaryotes | 6500 | 0.36 | Binding ≤ 10μM |
| CDK2-2-E | Cyclin-dependent Kinase 2 (cluster #2 Of 5), Eukaryotic | Eukaryotes | 2200 | 0.40 | Binding ≤ 10μM |
| GSK3A-1-E | Glycogen Synthase Kinase-3 Alpha (cluster #1 Of 3), Eukaryotic | Eukaryotes | 2500 | 0.39 | Binding ≤ 10μM |
| GSK3B-1-E | Glycogen Synthase Kinase-3 Beta (cluster #1 Of 7), Eukaryotic | Eukaryotes | 2500 | 0.39 | Binding ≤ 10μM |
| Z104294-1-O | Cyclin-dependent Kinase 5/CDK5 Activator 1 (cluster #1 Of 2), Other | Other | 5000 | 0.37 | Binding ≤ 10μM |
| Z50425-3-O | Plasmodium Falciparum (cluster #3 Of 22), Other | Other | 1100 | 0.42 | Functional ≤ 10μM |
| Z80125-1-O | DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other | Other | 6800 | 0.36 | Functional ≤ 10μM |
| Z80211-1-O | LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other | Other | 2200 | 0.40 | Functional ≤ 10μM |
| Z80224-1-O | MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other | Other | 6700 | 0.36 | Functional ≤ 10μM |
| Z80418-1-O | RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #1 Of 2), Other | Other | 6100 | 0.37 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| GSK3A_HUMAN | P49840 | Glycogen Synthase Kinase-3 Alpha, Human | 1000 | 0.42 | Binding ≤ 1μM |
| GSK3B_HUMAN | P49841 | Glycogen Synthase Kinase-3 Beta, Human | 1000 | 0.42 | Binding ≤ 1μM |
| CDK1_HUMAN | P06493 | Cyclin-dependent Kinase 1, Human | 10000 | 0.35 | Binding ≤ 10μM |
| CDK2_HUMAN | P24941 | Cyclin-dependent Kinase 2, Human | 2200 | 0.40 | Binding ≤ 10μM |
| Z104294 | Z104294 | Cyclin-dependent Kinase 5/CDK5 Activator 1 | 10000 | 0.35 | Binding ≤ 10μM |
| CCNB_MARGL | P15206 | G2/mitotic-specific Cyclin B, Margl | 10000 | 0.35 | Binding ≤ 10μM |
| CCNB1_HUMAN | P14635 | G2/mitotic-specific Cyclin B1, Human | 10000 | 0.35 | Binding ≤ 10μM |
| CCNB2_HUMAN | O95067 | G2/mitotic-specific Cyclin B2, Human | 10000 | 0.35 | Binding ≤ 10μM |
| CCNB3_HUMAN | Q8WWL7 | G2/mitotic-specific Cyclin B3, Human | 6500 | 0.36 | Binding ≤ 10μM |
| GSK3A_HUMAN | P49840 | Glycogen Synthase Kinase-3 Alpha, Human | 1000 | 0.42 | Binding ≤ 10μM |
| GSK3B_HUMAN | P49841 | Glycogen Synthase Kinase-3 Beta, Human | 1000 | 0.42 | Binding ≤ 10μM |
| Z80125 | Z80125 | DU-145 (Prostate Carcinoma) | 6800 | 0.36 | Functional ≤ 10μM |
| Z80211 | Z80211 | LoVo (Colon Adenocarcinoma Cells) | 2200 | 0.40 | Functional ≤ 10μM |
| Z80224 | Z80224 | MCF7 (Breast Carcinoma Cells) | 6700 | 0.36 | Functional ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 1100 | 0.42 | Functional ≤ 10μM |
| Z80418 | Z80418 | RAW264.7 (Monocytic-macrophage Leukemia Cells) | 6100 | 0.37 | ADME/T ≤ 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 | |
| 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 | |
| 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 | |
| E2F mediated regulation of DNA replication | |
| E2F-enabled inhibition of pre-replication complex formation | |
| ERK1 activation | |
| Factors involved in megakaryocyte development and platelet production | |
| G0 and Early G1 | |
| G1/S-Specific Transcription | |
| G2 Phase | |
| G2/M DNA replication checkpoint | |
| 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 | |
| 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 |
