D3Targets-2019-nCoV

D3Docking

Job Title:title_211228162243

Job File:111.sdf

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

Molecular Descriptors:Molecular Weight: 500.18
Lipid-Water partition: 6.14
Number of Hydrogen Bond Acceptors: 7
Number of Hydrogen Bond Donors: 5
Number of Rotatable Bonds: 6
Number of Heavy Atoms: 37
Number of Aliphatic Rings of a Molecular: 0
Number of Aromatic Rings of a Molecular: 4
Topological Polar Suface Area: 131.36
Druglikeness: Good

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	ADP ribose phosphatase	Monomer	-11.85	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
2	ADP ribose phosphatase	Dimer	-11.84	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
3	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-11.58	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
4	Nucleocapsid phosphoprotein	C terminal & Monomer	-11.15	P0DTC9	Pocket1	SARS-CoV-2	PDB	1
5	3C-like proteinase	MD	-10.96	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
6	Spike protein	Open	-10.91	QHD43416.1	Pocket6	SARS-CoV-2	PDB	1
7	Non-structural protein 2		-10.82	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	1
8	3C-like proteinase	Dimer	-10.72	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
9	Non-structural protein 4		-10.69	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	1
10	Nucleocapsid phosphoprotein	N terminal & Tetramer	-10.61	QHD43423.2	Pocket2	SARS-CoV-2	PDB	1
11	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-10.54	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
12	Nonstructural protein NS8	Dimer	-10.5	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	1
13	Papain-like proteinase	Trimer	-10.44	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
14	RNA-dependent RNA polymerase	+RNA & +Mg	-10.42	QHD43415.1	Pocket6	SARS-CoV-2	PDB	2
15	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-10.42	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
16	Nucleocapsid phosphoprotein	N terminal	-10.33	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	1
17	Spike protein	Closed	-10.26	QHD43416.1	Pocket2	SARS-CoV-2	PDB	1
18	Envelope protein	Pentamer	-10.23	P0DTC4	Pocket1	SARS-CoV-2	PDB	3
19	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-10.2	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
20	RNA-dependent RNA polymerase	Only Nsp12 & MD	-10.13	P0DTD1	Pocket2	SARS-CoV-2	Molecular Dynamics	1
21	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-10.11	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
22	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-10.07	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
23	Nucleocapsid phosphoprotein	C terminal	-9.99	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	1
24	Envelope protein	Pentamer	-9.86	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	1
25	Uridylate-specific endoribonuclease	Dimer	-9.84	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
26	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-9.84	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
27	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-9.82	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
28	Spike protein	Open	-9.79	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	1
29	2'-O-Methyltransferase		-9.79	P0DTD1	Pocket1	SARS-CoV-2	PDB	1
30	3C-like proteinase	MD	-9.76	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
31	ORF1ab 5325-5925 Helicase	Dimer	-9.68	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	1
32	Spike protein S2 subunit		-9.67	/	Pocket1	SARS-CoV-2	PDB	1
33	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-9.64	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
34	RNA-dependent RNA polymerase		-9.63	QHD43415.1	Pocket3	SARS-CoV-2	PDB	1
35	Nucleocapsid phosphoprotein	C terminal & Dimer	-9.57	P0DTC9	Pocket2	SARS-CoV-2	PDB	1
36	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-9.47	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
37	Spike protein	Closed	-9.45	QHD43416.1	Pocket10	SARS-CoV-2	Swiss-model	1
38	Uridylate-specific endoribonuclease	Monomer	-9.26	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
39	Non-structural protein 6		-9.25	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	1
40	3C-like proteinase	Monomer	-9.23	QHD43415.1	Pocket5	SARS-CoV-2	PDB	1
41	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-9.21	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
42	Non-structural protein 7 + Non-structural protein 8	Complex	-9.13	P0DTC1	Pocket1	SARS-CoV-2	PDB	1
43	3C-like proteinase	MD	-9.09	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
44	Non-structural protein 10		-8.96	P0DTC1	Pocket1	SARS-CoV-2	PDB	1
45	Spike protein-heptad repeat 1		-8.79	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	1
46	Nonstructural protein NS8	Monomer	-8.78	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	1
47	Papain-like protease	Monomer	-8.68	QHD43415.1	Pocket5	SARS-CoV-2	PDB	1
48	3C-like proteinase	MD	-8.52	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
49	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-8.51	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
50	Non-structural protein 9	Dimer	-8.47	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
51	Nucleocapsid phosphoprotein	N terminal & Monomer	-8.34	QHD43423.2	Pocket1	SARS-CoV-2	PDB	1
52	Non-structural protein 9	Monomer	-8.3	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
53	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-8.15	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	1
54	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-8.08	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	3
55	Envelope protein	Monomer	-7.93	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	1
56	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-7.7	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	1
57	ORF7a protein		-7.68	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	1
58	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-7.49	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
59	ORF7a protein		-7.29	P0DTC7	Pocket1	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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