D3Targets-2019-nCoV

D3Docking

Job Title:title_211228170853

Job File:jq3.sdf

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

Molecular Descriptors:Molecular Weight: 480.21
Lipid-Water partition: 5.96
Number of Hydrogen Bond Acceptors: 7
Number of Hydrogen Bond Donors: 5
Number of Rotatable Bonds: 7
Number of Heavy Atoms: 35
Number of Aliphatic Rings of a Molecular: 0
Number of Aromatic Rings of a Molecular: 3
Topological Polar Suface Area: 131.36
Druglikeness: Excellent

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-12.17	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
2	Non-structural protein 4		-10.38	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	1
3	Spike protein	Closed	-10.37	QHD43416.1	Pocket2	SARS-CoV-2	PDB	1
4	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-10.32	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
5	ADP ribose phosphatase	Monomer	-10.29	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
6	ADP ribose phosphatase	Dimer	-10.26	QHD43415.1	Pocket2	SARS-CoV-2	PDB	2
7	Nucleocapsid phosphoprotein	N terminal	-10.25	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	1
8	Non-structural protein 2		-10.1	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	1
9	Uridylate-specific endoribonuclease	Monomer	-9.97	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
10	RNA-dependent RNA polymerase	+RNA & +Mg	-9.97	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
11	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-9.87	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
12	Uridylate-specific endoribonuclease	Dimer	-9.86	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
13	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-9.85	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
14	Nucleocapsid phosphoprotein	C terminal & Monomer	-9.83	P0DTC9	Pocket1	SARS-CoV-2	PDB	1
15	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-9.78	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
16	Papain-like proteinase	Trimer	-9.78	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
17	ORF1ab 5325-5925 Helicase	Dimer	-9.74	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
18	3C-like proteinase	Dimer	-9.72	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
19	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-9.66	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
20	2'-O-Methyltransferase		-9.61	P0DTD1	Pocket1	SARS-CoV-2	PDB	1
21	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-9.59	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
22	Spike protein	Open	-9.57	QHD43416.1	Pocket1	SARS-CoV-2	PDB	1
23	RNA-dependent RNA polymerase		-9.53	QHD43415.1	Pocket3	SARS-CoV-2	PDB	1
24	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-9.42	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
25	Spike protein	Closed	-9.42	QHD43416.1	Pocket5	SARS-CoV-2	Swiss-model	1
26	Nonstructural protein NS8	Dimer	-9.27	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	2
27	Nucleocapsid phosphoprotein	N terminal & Tetramer	-9.24	QHD43423.2	Pocket11	SARS-CoV-2	PDB	1
28	Envelope protein	Pentamer	-9.22	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	2
29	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-9.2	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
30	RNA-dependent RNA polymerase	Only Nsp12 & MD	-9.19	P0DTD1	Pocket1	SARS-CoV-2	Molecular Dynamics	1
31	Spike protein	Open	-9.11	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	3
32	Spike protein S2 subunit		-9.01	/	Pocket1	SARS-CoV-2	PDB	2
33	3C-like proteinase	MD	-8.8	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	2
34	3C-like proteinase	MD	-8.78	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
35	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-8.69	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	3
36	Nucleocapsid phosphoprotein	C terminal	-8.63	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	2
37	Nucleocapsid phosphoprotein	N terminal & Monomer	-8.63	QHD43423.2	Pocket1	SARS-CoV-2	PDB	1
38	Non-structural protein 9	Monomer	-8.5	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
39	Non-structural protein 9	Dimer	-8.47	QHD43415.1	Pocket3	SARS-CoV-2	PDB	1
40	3C-like proteinase	MD	-8.44	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
41	Non-structural protein 6		-8.41	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	2
42	Non-structural protein 7 + Non-structural protein 8	Complex	-8.36	P0DTC1	Pocket1	SARS-CoV-2	PDB	2
43	Non-structural protein 10		-8.35	P0DTC1	Pocket1	SARS-CoV-2	PDB	1
44	Nucleocapsid phosphoprotein	C terminal & Dimer	-8.35	P0DTC9	Pocket2	SARS-CoV-2	PDB	2
45	3C-like proteinase	MD	-8.33	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
46	Spike protein-heptad repeat 1		-8.2	QHD43416.1	Pocket5	SARS-CoV-2	Swiss-model	1
47	3C-like proteinase	Monomer	-8.2	QHD43415.1	Pocket5	SARS-CoV-2	PDB	2
48	Nonstructural protein NS8	Monomer	-8.16	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	2
49	Papain-like protease	Monomer	-8.08	QHD43415.1	Pocket5	SARS-CoV-2	PDB	2
50	Envelope protein	Pentamer	-7.96	P0DTC4	Pocket1	SARS-CoV-2	PDB	16
51	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-7.85	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	3
52	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-7.69	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
53	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-7.57	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
54	ORF7a protein		-7.5	P0DTC7	Pocket1	SARS-CoV-2	PDB	1
55	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-7.5	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
56	Envelope protein	Monomer	-7.1	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	2
57	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-6.7	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	2
58	ORF7a protein		-6.41	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	3
59	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-6.27	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	13

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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