DrugDevCovid19

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

Angiotensin II human Acetate

ID	MW	HBD	HBA
172197	1106.2	14	15

RB	NOA	Rings	logP
40	27	4	-1.87

Function

Not available

Structures

SMILES:

CC(=O)O.CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O

2D structures:

3D structures:

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Angiotensin II human Acetate

Vina score: -7.1

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

Step 1 - Target prediction for Angiotensin II human Acetate: SwissTargetPrediction

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

Step 2 - Blind docking for Angiotensin II human Acetate: 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 Angiotensin II human Acetate to perform blind docking.