D3Targets-2019-nCoV

D3Docking

Job Title:title_210720173342

Job File:76.sdf

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

Molecular Descriptors:Molecular Weight: 402.23
Lipid-Water partition: 4.94
Number of Hydrogen Bond Acceptors: 3
Number of Hydrogen Bond Donors: 1
Number of Rotatable Bonds: 6
Number of Heavy Atoms: 30
Number of Aliphatic Rings of a Molecular: 1
Number of Aromatic Rings of a Molecular: 3
Topological Polar Suface Area: 41.57
Druglikeness: Excellent

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	Papain-like proteinase	Trimer	-8.79	QHD43415.1	Pocket1	SARS-CoV-2	PDB	4
2	Papain-like protease	Monomer	-7.74	QHD43415.1	Pocket5	SARS-CoV-2	PDB	3

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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