| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| April 17th, 2006 | 31 | Yes |
Popular Name: TCS2312dihydrochloride TCS2312dihydrochloride
Find On: PubMed — Wikipedia — Google
CAS Number: 838823-32-8
| 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) | 5.06 | -5.71 | -43.36 | 6 | 6 | 1 | 97 | 413.501 | 7 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CHK1-1-E | Serine/threonine-protein Kinase Chk1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 60 | 0.33 | Binding ≤ 10μM |
| Z80125-1-O | DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other | Other | 4 | 0.38 | Functional ≤ 10μM |
| Z81252-3-O | MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other | Other | 1 | 0.41 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CHK1_HUMAN | O14757 | Serine/threonine-protein Kinase Chk1, Human | 0.38 | 0.43 | Binding ≤ 1μM |
| CHK1_HUMAN | O14757 | Serine/threonine-protein Kinase Chk1, Human | 0.38 | 0.43 | Binding ≤ 10μM |
| Z80125 | Z80125 | DU-145 (Prostate Carcinoma) | 3.8 | 0.38 | Functional ≤ 10μM |
| Z81252 | Z81252 | MDA-MB-231 (Breast Adenocarcinoma Cells) | 1 | 0.41 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Activation of ATR in response to replication stress | |
| Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex | |
| G2/M DNA damage checkpoint | |
| Signaling by SCF-KIT | |
| Ubiquitin Mediated Degradation of Phosphorylated Cdc25A |
No pre-computed analogs available. Try a structural similarity search.