D3Targets-2019-nCoV

D3Docking

Job Title:HanyEmary

Job File:docked-ligand.mol2

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

Molecular Descriptors:Molecular Weight: 575.27
Lipid-Water partition: 0.65
Number of Hydrogen Bond Acceptors: 6
Number of Hydrogen Bond Donors: 5
Number of Rotatable Bonds: 14
Number of Heavy Atoms: 42
Number of Aliphatic Rings of a Molecular: 1
Number of Aromatic Rings of a Molecular: 2
Topological Polar Suface Area: 162.57
Druglikeness: Maybe bad

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	Non-structural protein 4		-9.99	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	1
2	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-9.85	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
3	3C-like proteinase	Dimer	-9.78	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
4	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-9.59	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
5	Nucleocapsid phosphoprotein	N terminal	-9.55	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	2
6	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-9.53	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
7	RNA-dependent RNA polymerase	+RNA & +Mg	-9.5	QHD43415.1	Pocket1	SARS-CoV-2	PDB	3
8	Spike protein	Open	-9.5	QHD43416.1	Pocket2	SARS-CoV-2	PDB	4
9	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-9.38	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	5
10	Envelope protein	Pentamer	-9.34	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	2
11	ADP ribose phosphatase	Monomer	-9.3	QHD43415.1	Pocket1	SARS-CoV-2	PDB	3
12	Spike protein	Closed	-9.25	QHD43416.1	Pocket1	SARS-CoV-2	PDB	2
13	ADP ribose phosphatase	Dimer	-9.16	QHD43415.1	Pocket3	SARS-CoV-2	PDB	4
14	Papain-like proteinase	Trimer	-9.13	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
15	ORF1ab 5325-5925 Helicase	Dimer	-9.04	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	1
16	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-9.02	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
17	Non-structural protein 2		-8.85	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	6
18	RNA-dependent RNA polymerase		-8.75	QHD43415.1	Pocket4	SARS-CoV-2	PDB	3
19	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-8.67	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	4
20	Uridylate-specific endoribonuclease	Dimer	-8.65	QHD43415.1	Pocket2	SARS-CoV-2	PDB	6
21	Uridylate-specific endoribonuclease	Monomer	-8.54	QHD43415.1	Pocket1	SARS-CoV-2	PDB	7
22	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-8.43	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
23	3C-like proteinase	MD	-8.29	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
24	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-8.28	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	4
25	Nucleocapsid phosphoprotein	N terminal & Tetramer	-8.27	QHD43423.2	Pocket1	SARS-CoV-2	PDB	10
26	3C-like proteinase	MD	-8.19	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	4
27	Spike protein	Closed	-8.13	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	5
28	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-8.11	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
29	Nucleocapsid phosphoprotein	C terminal	-8.05	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	6
30	Spike protein	Open	-8.03	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	12
31	3C-like proteinase	Monomer	-8	QHD43415.1	Pocket5	SARS-CoV-2	PDB	2
32	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-7.94	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	3
33	Non-structural protein 9	Dimer	-7.89	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
34	Spike protein-heptad repeat 1		-7.86	QHD43416.1	Pocket3	SARS-CoV-2	Swiss-model	1
35	Spike protein S2 subunit		-7.8	/	Pocket1	SARS-CoV-2	PDB	6
36	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-7.68	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	9
37	Non-structural protein 6		-7.63	QHD43415.1	Pocket5	SARS-CoV-2	Robetta	5
38	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-7.63	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
39	3C-like proteinase	MD	-7.59	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
40	3C-like proteinase	MD	-7.46	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	2
41	Nucleocapsid phosphoprotein	N terminal & Monomer	-7.35	QHD43423.2	Pocket1	SARS-CoV-2	PDB	3
42	Papain-like protease	Monomer	-7.34	QHD43415.1	Pocket5	SARS-CoV-2	PDB	6
43	Envelope protein	Monomer	-7.09	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	2
44	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-7.03	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	2
45	Non-structural protein 9	Monomer	-7	QHD43415.1	Pocket1	SARS-CoV-2	PDB	6
46	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-6.7	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	13
47	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-6.68	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	17
48	ORF7a protein		-5.79	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	10
49	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-5.78	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	22

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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