| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 16th, 2008 | 13 | No |
Popular Name: Tirapazamine Tirapazamine
Find On: PubMed — Wikipedia — Google
CAS Numbers: 27314-97-2 , [27314-97-2]
| 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) | -3.02 | 3.72 | -17.8 | 2 | 6 | 0 | 90 | 178.151 | 0 | ↓ |
| Mid Mid (pH 6-8) | -3.02 | 2.68 | -30.84 | 3 | 6 | 1 | 87 | 179.159 | 0 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80156-9-O | HL-60 (Promyeloblast Leukemia Cells) (cluster #9 Of 12), Other | Other | 7000 | 0.56 | Functional ≤ 10μM |
| Z80166-12-O | HT-29 (Colon Adenocarcinoma Cells) (cluster #12 Of 12), Other | Other | 6200 | 0.56 | Functional ≤ 10μM |
| Z80186-10-O | K562 (Erythroleukemia Cells) (cluster #10 Of 11), Other | Other | 5200 | 0.57 | Functional ≤ 10μM |
| Z80285-3-O | MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #3 Of 4), Other | Other | 4600 | 0.57 | Functional ≤ 10μM |
| Z80390-10-O | PC-3 (Prostate Carcinoma Cells) (cluster #10 Of 10), Other | Other | 1170 | 0.64 | Functional ≤ 10μM |
| Z80460-1-O | SCCVII (cluster #1 Of 1), Other | Other | 2400 | 0.61 | Functional ≤ 10μM |
| Z80472-2-O | SiHa (Cervical Squamous Cell Carcinoma) (cluster #2 Of 2), Other | Other | 2500 | 0.60 | Functional ≤ 10μM |
| Z80682-11-O | A549 (Lung Carcinoma Cells) (cluster #11 Of 11), Other | Other | 7430 | 0.55 | Functional ≤ 10μM |
| Z81115-3-O | KB (Squamous Cell Carcinoma) (cluster #3 Of 6), Other | Other | 6290 | 0.56 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80682 | Z80682 | A549 (Lung Carcinoma Cells) | 1930 | 0.62 | Functional ≤ 10μM |
| Z80156 | Z80156 | HL-60 (Promyeloblast Leukemia Cells) | 2310 | 0.61 | Functional ≤ 10μM |
| Z80166 | Z80166 | HT-29 (Colon Adenocarcinoma Cells) | 5100 | 0.57 | Functional ≤ 10μM |
| Z80186 | Z80186 | K562 (Erythroleukemia Cells) | 1810 | 0.62 | Functional ≤ 10μM |
| Z81115 | Z81115 | KB (Squamous Cell Carcinoma) | 6290 | 0.56 | Functional ≤ 10μM |
| Z80285 | Z80285 | MOLT-4 (Acute T-lymphoblastic Leukemia Cells) | 3430 | 0.59 | Functional ≤ 10μM |
| Z80390 | Z80390 | PC-3 (Prostate Carcinoma Cells) | 1170 | 0.64 | Functional ≤ 10μM |
| Z80460 | Z80460 | SCCVII | 2400 | 0.61 | Functional ≤ 10μM |
| Z80472 | Z80472 | SiHa (Cervical Squamous Cell Carcinoma) | 2500 | 0.60 | Functional ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.