Tracking the relevant researches of CADD drug development against COVID-19


9808998  608.61010
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DrugBank ID:



Edotecarin is a novel, non-camptothecin, DNA topoisomerase I inhibitor. It is member of the class of compounds called indolocarbazoles. [DrugBank]


DNA topoisomerase 1 (Humans) [DrugBank]


Edotecarin, formerly J-107088 is a novel, non-camptothecin, DNA topoisomerase-1 inhibitor. It is part of the class of compounds called indolocarbazoles. It is a novel inhibitor of topoisomerase I that induces single-strand DNA cleavage more effectively than NB-506 or camptothecin (CPT) and at different DNA sequences. The DNA-topoisomerase I complexes induced by edotecarin are more stable than those occurring after exposure to CPT or NB-506. The antitumor activity of edotecarin is less cell cycle dependent than other topoisomerase I inhibitors. Being an indolocarbazole, it is structurally related to staurosporine but does not possess protein kinase inhibitory properties. The antitumor activity of edotecarin has been tested in vitro and in vivo, and inhibition of tumor growth has been observed in breast, cervix, pharynx, lung, prostate, colon, gastric, and hepatic cancer models. Edotecarin is effective on cells that have acquired resistance related to P-glycoprotein. In vitro synergy has been demonstrated when edotecarin was tested in combination with cisplatin, 5-fluorouracil, etoposide, paclitaxel, doxorubicin, vincristine, CPT, and gemcitabine. [DrugBank]




2D structures:  

3D structures:  

Docking in target protein

Receptor: ACE2

Docking Site: Catalytic pocket

Ligand: Edotecarin

Vina score: -11.1

Off-target analysis based on ligand similarity (Homo sapiens)

Step 1 - Target prediction for Edotecarin: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of Edotecarin in the SMILES input box.

Step 2 - Blind docking for Edotecarin: CB-Dock

Tips: Click on the link to jump to the 'CB-Dock' webserver. Upload the structure file of target predicted by 'SwissTargetPrediction' and the 2D/3D structure file of Edotecarin to perform blind docking.