| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 30th, 2005 | 28 | No |
Popular Name: c1cc(ccc1/C=C/C(=O)O)c2ccc(c(c2)C34CC5CC(C3)CC(C5)C4)O c1cc(ccc1/C=C/C(=O)O)c2ccc(c(c2)…
| 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) | 6.53 | 0.19 | -51.44 | 1 | 3 | -1 | 60 | 373.472 | 4 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| D3ZWV0-1-E | Retinoic Acid Receptor Gamma (cluster #1 Of 1), Eukaryotic | Eukaryotes | 100 | 0.35 | Binding ≤ 10μM |
| Q499N1-1-E | Retinoic Acid Receptor Alpha (cluster #1 Of 1), Eukaryotic | Eukaryotes | 200 | 0.33 | Binding ≤ 10μM |
| RARA-1-E | Retinoic Acid Receptor Alpha (cluster #1 Of 1), Eukaryotic | Eukaryotes | 200 | 0.33 | Binding ≤ 10μM |
| RARB-1-E | Retinoic Acid Receptor Beta (cluster #1 Of 2), Eukaryotic | Eukaryotes | 200 | 0.33 | Binding ≤ 10μM |
| RARG-1-E | Retinoic Acid Receptor Gamma (cluster #1 Of 2), Eukaryotic | Eukaryotes | 100 | 0.35 | Binding ≤ 10μM |
| Z80125-1-O | DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other | Other | 100 | 0.35 | Functional ≤ 10μM |
| Z80140-1-O | GBM (cluster #1 Of 1), Other | Other | 180 | 0.34 | Functional ≤ 10μM |
| Z80211-2-O | LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other | Other | 150 | 0.34 | Functional ≤ 10μM |
| Z80250-1-O | Me665/2/21 (cluster #1 Of 1), Other | Other | 250 | 0.33 | Functional ≤ 10μM |
| Z80306-1-O | NB-4 (Promyelocytic Leukemia Cells) (cluster #1 Of 1), Other | Other | 82 | 0.35 | Functional ≤ 10μM |
| Z80390-1-O | PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other | Other | 210 | 0.33 | Functional ≤ 10μM |
| Z80449-1-O | SAOS-2 (Osteosarcoma Cells) (cluster #1 Of 1), Other | Other | 250 | 0.33 | Functional ≤ 10μM |
| Z80561-1-O | U2OS (Osteosarcoma Cells) (cluster #1 Of 1), Other | Other | 260 | 0.33 | Functional ≤ 10μM |
| Z80852-1-O | A-431 (Epidermoid Carcinoma Cells) (cluster #1 Of 3), Other | Other | 250 | 0.33 | Functional ≤ 10μM |
| Z80928-6-O | HCT-116 (Colon Carcinoma Cells) (cluster #6 Of 9), Other | Other | 320 | 0.32 | Functional ≤ 10μM |
| Z81024-5-O | NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #5 Of 8), Other | Other | 190 | 0.34 | Functional ≤ 10μM |
| Z81034-3-O | A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other | Other | 100 | 0.35 | Functional ≤ 10μM |
| Z81065-3-O | IGROV-1 (Ovarian Adenocarcinoma Cells) (cluster #3 Of 3), Other | Other | 230 | 0.33 | Functional ≤ 10μM |
| Z81170-1-O | LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other | Other | 120 | 0.35 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| RARA_HUMAN | P10276 | Retinoic Acid Receptor Alpha, Human | 200 | 0.33 | Binding ≤ 1μM |
| Q499N1_RAT | Q499N1 | Retinoic Acid Receptor Alpha, Rat | 200 | 0.33 | Binding ≤ 1μM |
| RARB_HUMAN | P10826 | Retinoic Acid Receptor Beta, Human | 200 | 0.33 | Binding ≤ 1μM |
| RARG_HUMAN | P13631 | Retinoic Acid Receptor Gamma, Human | 100 | 0.35 | Binding ≤ 1μM |
| D3ZWV0_RAT | D3ZWV0 | Retinoic Acid Receptor Gamma, Rat | 100 | 0.35 | Binding ≤ 1μM |
| Q499N1_RAT | Q499N1 | Retinoic Acid Receptor Alpha, Rat | 200 | 0.33 | Binding ≤ 10μM |
| RARA_HUMAN | P10276 | Retinoic Acid Receptor Alpha, Human | 200 | 0.33 | Binding ≤ 10μM |
| RARB_HUMAN | P10826 | Retinoic Acid Receptor Beta, Human | 200 | 0.33 | Binding ≤ 10μM |
| RARG_HUMAN | P13631 | Retinoic Acid Receptor Gamma, Human | 100 | 0.35 | Binding ≤ 10μM |
| D3ZWV0_RAT | D3ZWV0 | Retinoic Acid Receptor Gamma, Rat | 100 | 0.35 | Binding ≤ 10μM |
| Z80852 | Z80852 | A-431 (Epidermoid Carcinoma Cells) | 250 | 0.33 | Functional ≤ 10μM |
| Z81034 | Z81034 | A2780 (Ovarian Carcinoma Cells) | 100 | 0.35 | Functional ≤ 10μM |
| Z80125 | Z80125 | DU-145 (Prostate Carcinoma) | 100 | 0.35 | Functional ≤ 10μM |
| Z80140 | Z80140 | GBM | 180 | 0.34 | Functional ≤ 10μM |
| Z80928 | Z80928 | HCT-116 (Colon Carcinoma Cells) | 320 | 0.32 | Functional ≤ 10μM |
| Z81065 | Z81065 | IGROV-1 (Ovarian Adenocarcinoma Cells) | 230 | 0.33 | Functional ≤ 10μM |
| Z81170 | Z81170 | LNCaP (Prostate Carcinoma) | 120 | 0.35 | Functional ≤ 10μM |
| Z80211 | Z80211 | LoVo (Colon Adenocarcinoma Cells) | 150 | 0.34 | Functional ≤ 10μM |
| Z80250 | Z80250 | Me665/2/21 | 250 | 0.33 | Functional ≤ 10μM |
| Z80306 | Z80306 | NB-4 (Promyelocytic Leukemia Cells) | 82 | 0.35 | Functional ≤ 10μM |
| Z81024 | Z81024 | NCI-H460 (Non-small Cell Lung Carcinoma) | 190 | 0.34 | Functional ≤ 10μM |
| Z80390 | Z80390 | PC-3 (Prostate Carcinoma Cells) | 210 | 0.33 | Functional ≤ 10μM |
| Z80449 | Z80449 | SAOS-2 (Osteosarcoma Cells) | 250 | 0.33 | Functional ≤ 10μM |
| Z80561 | Z80561 | U2OS (Osteosarcoma Cells) | 260 | 0.33 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Nuclear Receptor transcription pathway |
