D3Targets-2019-nCoV

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2019-nCoV

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Job Title:title_200509110232

Job File:Cur.sdf

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

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source
1	cGMP-specific 3',5'-cyclic phosphodiesterase		-8.81	O76074	Pocket1	human	PDB
2	RNA-dependent RNA polymerase	+RNA & +Mg	-8.59	QHD43415.1	Pocket6	SARS-CoV-2	PDB
3	Non-structural protein 2		-8.18	QHD43415.1	Pocket3	SARS-CoV-2	Robetta
4	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-7.96	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
5	Non-structural protein 4		-7.63	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
6	Caveolin-2		-7.61	P51636	Pocket1	human	Robetta
7	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-7.58	P45983	Pocket1	human	Swiss-model
8	Nucleocapsid phosphoprotein	N terminal & Tetramer	-7.57	QHD43423.2	Pocket1	SARS-CoV-2	PDB
9	RAC-alpha serine/threonine-protein kinase		-7.53	P31749	Pocket1	human	PDB
10	Spike protein	Closed	-7.51	QHD43416.1	Pocket2	SARS-CoV-2	PDB
11	ORF1ab 5325-5925 Helicase	Dimer	-7.49	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
12	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-7.47	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
13	Spike protein	Open	-7.41	QHD43416.1	Pocket2	SARS-CoV-2	PDB
14	Tyrosine-protein kinase ABL2		-7.35	P42684	Pocket1	human	PDB
15	Nucleocapsid phosphoprotein	N terminal	-7.27	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
16	RAC-beta serine/threonine-protein kinase		-7.26	P31751	Pocket1	human	PDB
17	Complement Component 5	Monomer	-7.26	P01031	Pocket1	human	PDB
18	Complement Component 5	Dimer	-7.25	P01031	Pocket1	human	PDB
19	Heterogeneous nuclear ribonucleoprotein A1		-7.23	P09651	Pocket1	human	PDB
20	Papain-like proteinase	Trimer	-7.23	QHD43415.1	Pocket1	SARS-CoV-2	PDB
21	Complement Component 3		-7.22	P01024	Pocket8	human	PDB
22	Envelope protein	Pentamer	-7.15	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
23	Glycogen synthase kinase-3 beta		-7.13	P49841	Pocket1	human	PDB
24	Spike protein	Open	-7.13	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model
25	Nucleocapsid phosphoprotein	C terminal	-7.11	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
26	Dihydroorotate dehydrogenase		-7.05	Q02127	Pocket2	human	PDB
27	3C-like proteinase	Dimer	-7.02	QHD43415.1	Pocket2	SARS-CoV-2	PDB
28	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-6.96	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
29	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-6.96	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
30	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-6.91	P45984	Pocket1	human	Swiss-model
31	ADP ribose phosphatase	Monomer	-6.9	QHD43415.1	Pocket1	SARS-CoV-2	PDB
32	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-6.88	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
33	ADP ribose phosphatase	Dimer	-6.88	QHD43415.1	Pocket2	SARS-CoV-2	PDB
34	Transmembrane protease serine 2		-6.87	O15393	Pocket7	human	Robetta
35	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-6.8	P78536	Pocket1	human
36	Angiotensin converting enzyme 2		-6.8	P59594	Pocket1	human	PDB
37	AP2-associated protein kinase 1		-6.75	Q2M2I8	Pocket1	human	PDB
38	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-6.75	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
39	Disintegrin and metalloproteinase domain-containing protein 17		-6.71	P78536	Pocket1	human	Swiss-model
40	Uridylate-specific endoribonuclease	Dimer	-6.68	QHD43415.1	Pocket3	SARS-CoV-2	PDB
41	RNA-dependent RNA polymerase		-6.64	QHD43415.1	Pocket3	SARS-CoV-2	PDB
42	Non-structural protein 6		-6.63	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
43	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-6.6	/	Pocket1	human	PDB
44	Uridylate-specific endoribonuclease	Monomer	-6.59	QHD43415.1	Pocket1	SARS-CoV-2	PDB
45	Eukaryotic initiation factor 4A-I		-6.58	P60842	Pocket2	human	PDB
46	Spike protein	Closed	-6.47	QHD43416.1	Pocket9	SARS-CoV-2	Swiss-model
47	Calnexin		-6.43	P27824	Pocket4	human	Swiss-model
48	Spike protein-heptad repeat 1		-6.37	QHD43416.1	Pocket3	SARS-CoV-2	Swiss-model
49	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-6.37	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
50	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-6.36	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
51	Furin		-6.33	P09958	Pocket1	human	PDB
52	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-6.31	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
53	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-6.24	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
54	3C-like proteinase	MD	-6.19	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
55	Spike protein S2 subunit		-6.19	/	Pocket1	SARS-CoV-2	PDB
56	Non-structural protein 9	Dimer	-6.16	QHD43415.1	Pocket2	SARS-CoV-2	PDB
57	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-6.14	P53779	Pocket1	human	PDB
58	3C-like proteinase	Monomer	-6.11	QHD43415.1	Pocket7	SARS-CoV-2	PDB
59	Non-structural protein 9	Monomer	-6.1	QHD43415.1	Pocket2	SARS-CoV-2	PDB
60	RAC-gamma serine/threonine-protein kinase		-6.03	Q9Y243	Pocket1	human	PDB
61	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-6.02	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model
62	3C-like proteinase	MD	-5.98	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
63	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-5.95	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
64	3C-like proteinase	MD	-5.91	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
65	3C-like proteinase	MD	-5.91	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model
66	Calnexin	+Ca	-5.86	P27823	Pocket4	human
67	Cathepsin L		-5.81	P07711	Pocket2	human	PDB
68	Papain-like protease	Monomer	-5.74	QHD43415.1	Pocket5	SARS-CoV-2	PDB
69	Cyclophilin A		-5.69	P62937	Pocket1	human	PDB
70	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-5.58	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
71	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-5.38	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
72	Nucleocapsid phosphoprotein	N terminal & Monomer	-5.29	QHD43423.2	Pocket1	SARS-CoV-2	PDB
73	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-5.27	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
74	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-5.05	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
75	C type lectin domain family 4 member M		-4.97	Q9H2X3	Pocket1	human	PDB
76	Envelope protein	Monomer	-4.96	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
77	ORF7a protein		-4.52	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model

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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