| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| August 5th, 2009 | 34 | Yes |
Popular Name: CHEBI:5742; CHEBI:43198 CHEBI:5742; CHEBI:43198
Find On: PubMed — Wikipedia — Google
CAS Number: 23491-52-3
| 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) | 5.53 | 12.06 | -50.7 | 3 | 7 | 1 | 74 | 453.57 | 5 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80188-1-O | KB 3-1 (Cervical Epithelial Carcinoma Cells) (cluster #1 Of 2), Other | Other | 10 | 0.33 | Functional ≤ 10μM |
| Z80224-1-O | MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other | Other | 500 | 0.26 | Functional ≤ 10μM |
| Z80390-1-O | PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other | Other | 710 | 0.25 | Functional ≤ 10μM |
| Z80479-1-O | SK-MEL (Melanoma Cells) (cluster #1 Of 1), Other | Other | 1600 | 0.24 | Functional ≤ 10μM |
| Z80799-1-O | RPMI 8402 (Pre-T-lymphoblastoid Cells) (cluster #1 Of 1), Other | Other | 900 | 0.25 | Functional ≤ 10μM |
| Z81115-1-O | KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other | Other | 1200 | 0.24 | Functional ≤ 10μM |
| Z81247-1-O | HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other | Other | 300 | 0.27 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z81247 | Z81247 | HeLa (Cervical Adenocarcinoma Cells) | 300 | 0.27 | Functional ≤ 10μM |
| Z81115 | Z81115 | KB (Squamous Cell Carcinoma) | 1200 | 0.24 | Functional ≤ 10μM |
| Z80188 | Z80188 | KB 3-1 (Cervical Epithelial Carcinoma Cells) | 10 | 0.33 | Functional ≤ 10μM |
| Z80224 | Z80224 | MCF7 (Breast Carcinoma Cells) | 500 | 0.26 | Functional ≤ 10μM |
| Z80390 | Z80390 | PC-3 (Prostate Carcinoma Cells) | 710 | 0.25 | Functional ≤ 10μM |
| Z80799 | Z80799 | RPMI 8402 (Pre-T-lymphoblastoid Cells) | 30 | 0.31 | Functional ≤ 10μM |
| Z80479 | Z80479 | SK-MEL (Melanoma Cells) | 1600 | 0.24 | Functional ≤ 10μM |
