| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 7th, 2005 | 22 | Yes |
| 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) | -1.12 | -10.83 | -13.13 | 5 | 8 | 0 | 128 | 307.258 | 0 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP3A4-2-E | Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic | Eukaryotes | 631 | 0.39 | ADME/T ≤ 10μM |
| Z100516-1-O | Hs 683 (Glioma Cells) (cluster #1 Of 1), Other | Other | 50 | 0.46 | Functional ≤ 10μM |
| Z103216-1-O | C32 (cluster #1 Of 1), Other | Other | 25 | 0.48 | Functional ≤ 10μM |
| Z80113-2-O | Daoy (Medulloblastoma Cells) (cluster #2 Of 2), Other | Other | 22 | 0.49 | Functional ≤ 10μM |
| Z80125-1-O | DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other | Other | 50 | 0.46 | Functional ≤ 10μM |
| Z80211-1-O | LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other | Other | 94 | 0.45 | Functional ≤ 10μM |
| Z80224-1-O | MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other | Other | 50 | 0.46 | Functional ≤ 10μM |
| Z80390-1-O | PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other | Other | 30 | 0.48 | Functional ≤ 10μM |
| Z80485-1-O | SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other | Other | 50 | 0.46 | Functional ≤ 10μM |
| Z80539-1-O | T98G (Glioblastoma Cells) (cluster #1 Of 1), Other | Other | 48 | 0.47 | Functional ≤ 10μM |
| Z80653-2-O | 9L (Glioma Cells) (cluster #2 Of 2), Other | Other | 32 | 0.48 | Functional ≤ 10μM |
| Z80682-1-O | A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other | Other | 50 | 0.46 | Functional ≤ 10μM |
| Z80742-1-O | C6 (Glioma Cells) (cluster #1 Of 3), Other | Other | 28 | 0.48 | Functional ≤ 10μM |
| Z80847-1-O | FaDu (Pharyngeal Carcinoma Cells) (cluster #1 Of 3), Other | Other | 8 | 0.52 | Functional ≤ 10μM |
| Z81024-1-O | NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other | Other | 40 | 0.47 | Functional ≤ 10μM |
| Z81252-3-O | MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other | Other | 5 | 0.53 | Functional ≤ 10μM |
| Z81335-2-O | HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other | Other | 32 | 0.48 | Functional ≤ 10μM |
| Z81057-1-O | HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 5), Other | Other | 97 | 0.45 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80653 | Z80653 | 9L (Glioma Cells) | 32 | 0.48 | Functional ≤ 10μM |
| Z80682 | Z80682 | A549 (Lung Carcinoma Cells) | 29 | 0.48 | Functional ≤ 10μM |
| Z103216 | Z103216 | C32 | 25 | 0.48 | Functional ≤ 10μM |
| Z80742 | Z80742 | C6 (Glioma Cells) | 28 | 0.48 | Functional ≤ 10μM |
| Z80113 | Z80113 | Daoy (Medulloblastoma Cells) | 22 | 0.49 | Functional ≤ 10μM |
| Z80125 | Z80125 | DU-145 (Prostate Carcinoma) | 50 | 0.46 | Functional ≤ 10μM |
| Z80847 | Z80847 | FaDu (Pharyngeal Carcinoma Cells) | 8 | 0.52 | Functional ≤ 10μM |
| Z81335 | Z81335 | HCT-15 (Colon Adenocarcinoma Cells) | 32 | 0.48 | Functional ≤ 10μM |
| Z100516 | Z100516 | Hs 683 (Glioma Cells) | 40 | 0.47 | Functional ≤ 10μM |
| Z80211 | Z80211 | LoVo (Colon Adenocarcinoma Cells) | 90 | 0.45 | Functional ≤ 10μM |
| Z80224 | Z80224 | MCF7 (Breast Carcinoma Cells) | 40 | 0.47 | Functional ≤ 10μM |
| Z81252 | Z81252 | MDA-MB-231 (Breast Adenocarcinoma Cells) | 5 | 0.53 | Functional ≤ 10μM |
| Z81024 | Z81024 | NCI-H460 (Non-small Cell Lung Carcinoma) | 40 | 0.47 | Functional ≤ 10μM |
| Z80390 | Z80390 | PC-3 (Prostate Carcinoma Cells) | 28 | 0.48 | Functional ≤ 10μM |
| Z80485 | Z80485 | SK-MEL-28 (Melanoma Cells) | 37 | 0.47 | Functional ≤ 10μM |
| Z80539 | Z80539 | T98G (Glioblastoma Cells) | 48 | 0.47 | Functional ≤ 10μM |
| CP3A4_HUMAN | P08684 | Cytochrome P450 3A4, Human | 630 | 0.39 | ADME/T ≤ 10μM |
| Z81057 | Z81057 | HUVEC (Umbilical Vein Endothelial Cells) | 87 | 0.45 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Aflatoxin activation and detoxification | |
| Xenobiotics |
