D3Targets-2019-nCoV

D3Docking

Job Title:title_210408093941

Job File:Tideglusib.mol2

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

Molecular Descriptors:Molecular Weight: 334.08
Lipid-Water partition: 3.26
Number of Hydrogen Bond Acceptors: 5
Number of Hydrogen Bond Donors: 0
Number of Rotatable Bonds: 3
Number of Heavy Atoms: 24
Number of Aliphatic Rings of a Molecular: 0
Number of Aromatic Rings of a Molecular: 4
Topological Polar Suface Area: 44
Druglikeness: Excellent

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	Non-structural protein 2		-9.74	QHD43415.1	Pocket4	SARS-CoV-2	Robetta	3
2	ORF1ab 5325-5925 Helicase	Dimer	-9.6	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	1
3	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-9.53	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	2
4	Spike protein	Closed	-9.5	QHD43416.1	Pocket2	SARS-CoV-2	PDB	1
5	Nucleocapsid phosphoprotein	N terminal	-9.47	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	3
6	Spike protein	Open	-9.33	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	1
7	Envelope protein	Pentamer	-9.33	P0DTC4	Pocket1	SARS-CoV-2	PDB	6
8	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-9.3	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
9	Non-structural protein 6		-9.29	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	1
10	ADP ribose phosphatase	Monomer	-9.13	QHD43415.1	Pocket1	SARS-CoV-2	PDB	5
11	ADP ribose phosphatase	Dimer	-9.13	QHD43415.1	Pocket3	SARS-CoV-2	PDB	4
12	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-9.08	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	6
13	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-9.05	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	9
14	Spike protein	Open	-8.97	QHD43416.1	Pocket1	SARS-CoV-2	PDB	2
15	Nucleocapsid phosphoprotein	C terminal	-8.65	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	2
16	Nucleocapsid phosphoprotein	C terminal & Monomer	-8.65	P0DTC9	Pocket1	SARS-CoV-2	PDB	5
17	Non-structural protein 4		-8.64	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	9
18	Uridylate-specific endoribonuclease	Monomer	-8.64	QHD43415.1	Pocket1	SARS-CoV-2	PDB	4
19	Uridylate-specific endoribonuclease	Dimer	-8.62	QHD43415.1	Pocket2	SARS-CoV-2	PDB	6
20	Papain-like proteinase	Trimer	-8.61	QHD43415.1	Pocket1	SARS-CoV-2	PDB	5
21	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-8.47	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	3
22	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-8.42	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	3
23	RNA-dependent RNA polymerase		-8.36	QHD43415.1	Pocket3	SARS-CoV-2	PDB	3
24	2'-O-Methyltransferase		-8.36	P0DTD1	Pocket1	SARS-CoV-2	PDB	3
25	Spike protein S2 subunit		-8.3	/	Pocket1	SARS-CoV-2	PDB	3
26	3C-like proteinase	Dimer	-8.27	QHD43415.1	Pocket1	SARS-CoV-2	PDB	6
27	Nucleocapsid phosphoprotein	N terminal & Tetramer	-8.23	QHD43423.2	Pocket1	SARS-CoV-2	PDB	11
28	RNA-dependent RNA polymerase	+RNA & +Mg	-8.23	QHD43415.1	Pocket1	SARS-CoV-2	PDB	11
29	RNA-dependent RNA polymerase	Only Nsp12 & MD	-8.21	P0DTD1	Pocket2	SARS-CoV-2	Molecular Dynamics	3
30	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-8.2	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	9
31	Envelope protein	Pentamer	-8.18	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	10
32	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-8.16	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	6
33	Spike protein	Closed	-8.14	QHD43416.1	Pocket6	SARS-CoV-2	Swiss-model	4
34	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-8.12	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
35	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-8.08	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
36	Nonstructural protein NS8	Dimer	-8.08	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	9
37	Non-structural protein 7 + Non-structural protein 8	Complex	-8.05	P0DTC1	Pocket3	SARS-CoV-2	PDB	1
38	3C-like proteinase	MD	-7.97	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
39	Papain-like protease	Monomer	-7.72	QHD43415.1	Pocket5	SARS-CoV-2	PDB	3
40	3C-like proteinase	MD	-7.67	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	4
41	3C-like proteinase	Monomer	-7.58	QHD43415.1	Pocket3	SARS-CoV-2	PDB	2
42	3C-like proteinase	MD	-7.42	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	5
43	3C-like proteinase	MD	-7.36	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	7
44	Non-structural protein 10		-7.36	P0DTC1	Pocket1	SARS-CoV-2	PDB	8
45	Nucleocapsid phosphoprotein	C terminal & Dimer	-7.34	P0DTC9	Pocket2	SARS-CoV-2	PDB	5
46	Non-structural protein 9	Dimer	-7.32	QHD43415.1	Pocket2	SARS-CoV-2	PDB	6
47	Spike protein-heptad repeat 1		-7.31	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	3
48	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-7.22	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	6
49	Nucleocapsid phosphoprotein	N terminal & Monomer	-7.2	QHD43423.2	Pocket3	SARS-CoV-2	PDB	3
50	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-7.14	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
51	Nonstructural protein NS8	Monomer	-7.06	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	6
52	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-6.92	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	10
53	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-6.76	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	14
54	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-6.74	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	4
55	Non-structural protein 9	Monomer	-6.39	QHD43415.1	Pocket2	SARS-CoV-2	PDB	10
56	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-6.31	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	6
57	ORF7a protein		-6.26	P0DTC7	Pocket1	SARS-CoV-2	PDB	9
58	Envelope protein	Monomer	-6.03	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	7
59	ORF7a protein		-5.72	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	11

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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