D3Targets-2019-nCoV

D3Docking

Job Title:title_220417194953

Job File:PPP3.sdf

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

Molecular Descriptors:Molecular Weight: 751.21
Lipid-Water partition: 8.86
Number of Hydrogen Bond Acceptors: 12
Number of Hydrogen Bond Donors: 4
Number of Rotatable Bonds: 6
Number of Heavy Atoms: 57
Number of Aliphatic Rings of a Molecular: 1
Number of Aromatic Rings of a Molecular: 9
Topological Polar Suface Area: 179.91
Druglikeness: Maybe bad

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-13.89	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
2	Papain-like proteinase	Trimer	-12.8	QHD43415.1	Pocket3	SARS-CoV-2	PDB	1
3	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-11.03	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	1
4	Papain-like protease	Monomer	-10.67	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1

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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