D3Targets-2019-nCoV

D3Docking

Job Title:title_210214023437

Job File:Octacosano_.sdf

Note:
The 'pml' files in the result should be opened inPyMOL2.

Molecular Descriptors:Molecular Weight: 410.45
Lipid-Water partition: 10.14
Number of Hydrogen Bond Acceptors: 1
Number of Hydrogen Bond Donors: 1
Number of Rotatable Bonds: 26
Number of Heavy Atoms: 29
Number of Aliphatic Rings of a Molecular: 0
Number of Aromatic Rings of a Molecular: 0
Topological Polar Suface Area: 20.23
Druglikeness: Maybe bad

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	Angiotensin converting enzyme 2		-5.28	P59594	Pocket1	human	PDB	73
2	Papain-like protease	Monomer	-4.88	QHD43415.1	Pocket9	SARS-CoV-2	PDB	52

Score:export to excel

Note:
^a: Docking score rank with 99 representative structures from 2103 FDA approved drugs, the topper the better (e.g., 3 is better than 20).

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