D3Targets-2019-nCoV

D3Docking

Job Title:title_210711142615

Job File:42.sdf

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

Molecular Descriptors:Molecular Weight: 477.96
Lipid-Water partition: -3.41
Number of Hydrogen Bond Acceptors: 15
Number of Hydrogen Bond Donors: 2
Number of Rotatable Bonds: 7
Number of Heavy Atoms: 29
Number of Aliphatic Rings of a Molecular: 1
Number of Aromatic Rings of a Molecular: 1
Topological Polar Suface Area: 255.46
Druglikeness: Good

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	-8.76	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	8
2	Papain-like proteinase	Trimer	-7.78	QHD43415.1	Pocket1	SARS-CoV-2	PDB	14
3	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-7.51	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model	2
4	Papain-like protease	Monomer	-7.34	QHD43415.1	Pocket5	SARS-CoV-2	PDB	6

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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