D3Targets-2019-nCoV

D3Docking

Job Title:TF2B_FINAL

Job File:tf2bfinal.sdf

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

Molecular Descriptors:Molecular Weight: 716.14
Lipid-Water partition: 3.19
Number of Hydrogen Bond Acceptors: 16
Number of Hydrogen Bond Donors: 11
Number of Rotatable Bonds: 4
Number of Heavy Atoms: 52
Number of Aliphatic Rings of a Molecular: 2
Number of Aromatic Rings of a Molecular: 5
Topological Polar Suface Area: 284.36
Druglikeness: Maybe bad

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	RNA-dependent RNA polymerase	+RNA & +Mg	-16.07	QHD43415.1	Pocket6	SARS-CoV-2	PDB	1
2	3C-like proteinase	Dimer	-13.9	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
3	Spike protein	Open	-13.81	QHD43416.1	Pocket2	SARS-CoV-2	PDB	1
4	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-13.46	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
5	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-13.18	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	1
6	RNA-dependent RNA polymerase		-12.76	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
7	Spike protein	Open	-11.95	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	1
8	3C-like proteinase	Monomer	-11.74	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
9	Papain-like protease	Monomer	-10.65	QHD43415.1	Pocket5	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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