| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 17th, 2008 | 31 | No |
| 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) | 3.26 | 5.59 | -18.74 | 3 | 8 | 0 | 117 | 449.517 | 5 | ↓ |
| Hi High (pH 8-9.5) | 3.26 | 5.12 | -53.22 | 2 | 8 | -1 | 119 | 448.509 | 5 | ↓ |
| Hi High (pH 8-9.5) | 3.26 | 5.03 | -53.98 | 2 | 8 | -1 | 119 | 448.509 | 5 | ↓ |
| Mid Mid (pH 6-8) | 3.78 | 3.85 | -103.26 | 1 | 8 | -2 | 125 | 447.501 | 5 | ↓ |
| Mid Mid (pH 6-8) | 3.95 | 4.32 | -58.66 | 2 | 8 | -1 | 126 | 448.509 | 4 | ↓ |
| Mid Mid (pH 6-8) | 3.78 | 3.52 | -20.09 | 3 | 8 | 0 | 120 | 449.517 | 5 | ↓ |
| Mid Mid (pH 6-8) | 3.26 | 5.49 | -19.7 | 3 | 8 | 0 | 117 | 449.517 | 5 | ↓ |
| Mid Mid (pH 6-8) | 3.44 | 5.6 | -22.39 | 3 | 8 | 0 | 120 | 449.517 | 4 | ↓ |
| Mid Mid (pH 6-8) | 3.44 | 5.5 | -23.29 | 3 | 8 | 0 | 120 | 449.517 | 4 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| PUBCHEM_PATENT_ID | WO1999015500A1 | IBM Patent Data |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CCNA1-1-E | Cyclin A1 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 10 | 0.36 | Binding ≤ 10μM |
| CCNA2-1-E | Cyclin A2 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 10 | 0.36 | Binding ≤ 10μM |
| CDK1-1-E | Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic | Eukaryotes | 100 | 0.32 | Binding ≤ 10μM |
| CDK2-1-E | Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic | Eukaryotes | 10 | 0.36 | Binding ≤ 10μM |
| NTRK1-1-E | Nerve Growth Factor Receptor Trk-A (cluster #1 Of 1), Eukaryotic | Eukaryotes | 9 | 0.36 | Binding ≤ 10μM |
| Z50418-2-O | Trypanosoma Brucei (cluster #2 Of 6), Other | Other | 119 | 0.31 | Functional ≤ 10μM |
| Z80166-1-O | HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other | Other | 5100 | 0.24 | Functional ≤ 10μM |
| Z80244-2-O | MDA-MB-468 (Breast Adenocarcinoma) (cluster #2 Of 7), Other | Other | 6800 | 0.23 | Functional ≤ 10μM |
| Z80427-1-O | RKO (Colon Carcinoma) (cluster #1 Of 1), Other | Other | 1700 | 0.26 | Functional ≤ 10μM |
| Z81331-1-O | SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other | Other | 10000 | 0.23 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CCNA1_HUMAN | P78396 | Cyclin A1, Human | 10 | 0.36 | Binding ≤ 1μM |
| CCNA2_HUMAN | P20248 | Cyclin A2, Human | 10 | 0.36 | Binding ≤ 1μM |
| CDK1_HUMAN | P06493 | Cyclin-dependent Kinase 1, Human | 100 | 0.32 | Binding ≤ 1μM |
| CDK2_HUMAN | P24941 | Cyclin-dependent Kinase 2, Human | 10 | 0.36 | Binding ≤ 1μM |
| NTRK1_HUMAN | P04629 | Nerve Growth Factor Receptor Trk-A, Human | 9 | 0.36 | Binding ≤ 1μM |
| CCNA1_HUMAN | P78396 | Cyclin A1, Human | 10 | 0.36 | Binding ≤ 10μM |
| CCNA2_HUMAN | P20248 | Cyclin A2, Human | 10 | 0.36 | Binding ≤ 10μM |
| CDK1_HUMAN | P06493 | Cyclin-dependent Kinase 1, Human | 100 | 0.32 | Binding ≤ 10μM |
| CDK2_HUMAN | P24941 | Cyclin-dependent Kinase 2, Human | 10 | 0.36 | Binding ≤ 10μM |
| NTRK1_HUMAN | P04629 | Nerve Growth Factor Receptor Trk-A, Human | 9 | 0.36 | Binding ≤ 10μM |
| Z80166 | Z80166 | HT-29 (Colon Adenocarcinoma Cells) | 5100 | 0.24 | Functional ≤ 10μM |
| Z80244 | Z80244 | MDA-MB-468 (Breast Adenocarcinoma) | 6800 | 0.23 | Functional ≤ 10μM |
| Z80427 | Z80427 | RKO (Colon Carcinoma) | 1700 | 0.26 | Functional ≤ 10μM |
| Z81331 | Z81331 | SW-620 (Colon Adenocarcinoma Cells) | 10000 | 0.23 | Functional ≤ 10μM |
| Z50418 | Z50418 | Trypanosoma Brucei | 119 | 0.31 | 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 | |
| APC/C:Cdc20 mediated degradation of Cyclin B | |
| ARMS-mediated activation | |
| 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 | |
| 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 | |
| Depolymerisation of the Nuclear Lamina | |
| 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 | |
| Frs2-mediated activation | |
| 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 | |
| NGF-independant TRKA activation | |
| 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 | |
| PI3K/AKT activation | |
| PLC-gamma1 signalling | |
| 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 PLK1 Activity at G2/M Transition | |
| Resolution of Sister Chromatid Cohesion | |
| Retrograde neurotrophin signalling | |
| SCF(Skp2)-mediated degradation of p27/p21 | |
| Senescence-Associated Secretory Phenotype (SASP) | |
| Signalling to p38 via RIT and RIN | |
| Signalling to RAS | |
| Signalling to STAT3 | |
| TRKA activation by NGF |
No pre-computed analogs available. Try a structural similarity search.