| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| March 12th, 2009 | 22 | No |
Popular Name: methylBLAH methylBLAH
| 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) | 5.65 | 9.43 | -41.09 | 0 | 2 | -1 | 27 | 281.338 | 0 | ↓ |
| Mid Mid (pH 6-8) | 5.65 | 9.74 | -13.65 | 1 | 2 | 0 | 29 | 282.346 | 0 | ↓ |
| Mid Mid (pH 6-8) | 5.65 | 9.91 | -12.96 | 1 | 2 | 0 | 29 | 282.346 | 0 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80224-5-O | MCF7 (Breast Carcinoma Cells) (cluster #5 Of 14), Other | Other | 180 | 0.43 | Functional ≤ 10μM |
| Z80227-2-O | MCF7-ADR (Breast Carcinoma Cells) (cluster #2 Of 2), Other | Other | 6310 | 0.33 | Functional ≤ 10μM |
| Z80244-7-O | MDA-MB-468 (Breast Adenocarcinoma) (cluster #7 Of 7), Other | Other | 170 | 0.43 | Functional ≤ 10μM |
| Z80322-1-O | NCI-H358 (Lung Carcinama Cells) (cluster #1 Of 2), Other | Other | 600 | 0.40 | Functional ≤ 10μM |
| Z80475-3-O | SK-BR-3 (Breast Adenocarcinoma) (cluster #3 Of 3), Other | Other | 450 | 0.40 | Functional ≤ 10μM |
| Z80608-4-O | ZR-75-1 (Breast Carcinoma Cells) (cluster #4 Of 4), Other | Other | 390 | 0.41 | Functional ≤ 10μM |
| Z80682-7-O | A549 (Lung Carcinoma Cells) (cluster #7 Of 11), Other | Other | 810 | 0.39 | Functional ≤ 10μM |
| Z80712-7-O | T47D (Breast Carcinoma Cells) (cluster #7 Of 7), Other | Other | 2130 | 0.36 | Functional ≤ 10μM |
| Z80846-2-O | F460pv8/eto Cell Line (cluster #2 Of 2), Other | Other | 490 | 0.40 | Functional ≤ 10μM |
| Z80889-2-O | NCI-H322M (Non-small Cell Lung Carcinoma Cells) (cluster #2 Of 3), Other | Other | 840 | 0.39 | Functional ≤ 10μM |
| Z81024-8-O | NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #8 Of 8), Other | Other | 710 | 0.39 | Functional ≤ 10μM |
| Z81252-10-O | MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #10 Of 11), Other | Other | 550 | 0.40 | Functional ≤ 10μM |
| Z81280-2-O | NCI-H226 (Non-small Cell Lung Carcinoma Cells) (cluster #2 Of 3), Other | Other | 1220 | 0.38 | Functional ≤ 10μM |
| Z81284-2-O | NCI-H647 (cluster #2 Of 2), Other | Other | 800 | 0.39 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80682 | Z80682 | A549 (Lung Carcinoma Cells) | 810 | 0.39 | Functional ≤ 10μM |
| Z80846 | Z80846 | F460pv8/eto Cell Line | 490 | 0.40 | Functional ≤ 10μM |
| Z80224 | Z80224 | MCF7 (Breast Carcinoma Cells) | 1670 | 0.37 | Functional ≤ 10μM |
| Z80227 | Z80227 | MCF7-ADR (Breast Carcinoma Cells) | 6310 | 0.33 | Functional ≤ 10μM |
| Z81252 | Z81252 | MDA-MB-231 (Breast Adenocarcinoma Cells) | 550 | 0.40 | Functional ≤ 10μM |
| Z80244 | Z80244 | MDA-MB-468 (Breast Adenocarcinoma) | 170 | 0.43 | Functional ≤ 10μM |
| Z81280 | Z81280 | NCI-H226 (Non-small Cell Lung Carcinoma Cells) | 1220 | 0.38 | Functional ≤ 10μM |
| Z80889 | Z80889 | NCI-H322M (Non-small Cell Lung Carcinoma Cells) | 840 | 0.39 | Functional ≤ 10μM |
| Z80322 | Z80322 | NCI-H358 (Lung Carcinama Cells) | 600 | 0.40 | Functional ≤ 10μM |
| Z81024 | Z81024 | NCI-H460 (Non-small Cell Lung Carcinoma) | 490 | 0.40 | Functional ≤ 10μM |
| Z81284 | Z81284 | NCI-H647 | 800 | 0.39 | Functional ≤ 10μM |
| Z80475 | Z80475 | SK-BR-3 (Breast Adenocarcinoma) | 450 | 0.40 | Functional ≤ 10μM |
| Z80712 | Z80712 | T47D (Breast Carcinoma Cells) | 2130 | 0.36 | Functional ≤ 10μM |
| Z80608 | Z80608 | ZR-75-1 (Breast Carcinoma Cells) | 390 | 0.41 | Functional ≤ 10μM |
