D3Targets-2019-nCoV

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2019-nCoV

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D3Docking

Job Title:title_200509111825

Job File:Nootk.sdf

File Link:download

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		-8.99	O76074	Pocket1	human	PDB
2	RNA-dependent RNA polymerase	+RNA & +Mg	-8.48	QHD43415.1	Pocket6	SARS-CoV-2	PDB
3	RAC-alpha serine/threonine-protein kinase		-8.43	P31749	Pocket1	human	PDB
4	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-8.3	P45983	Pocket1	human	Swiss-model
5	Non-structural protein 2		-8.25	QHD43415.1	Pocket3	SARS-CoV-2	Robetta
6	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-8.17	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
7	Tyrosine-protein kinase ABL2		-8.13	P42684	Pocket1	human	PDB
8	Nucleocapsid phosphoprotein	N terminal	-8.1	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
9	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-7.96	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
10	Dihydroorotate dehydrogenase		-7.96	Q02127	Pocket1	human	PDB
11	RAC-beta serine/threonine-protein kinase		-7.9	P31751	Pocket1	human	PDB
12	Spike protein	Open	-7.86	QHD43416.1	Pocket2	SARS-CoV-2	PDB
13	ORF1ab 5325-5925 Helicase	Dimer	-7.84	QHD43415.1	Pocket5	SARS-CoV-2	Swiss-model
14	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-7.83	P53779	Pocket1	human	PDB
15	Eukaryotic initiation factor 4A-I		-7.79	P60842	Pocket2	human	PDB
16	Nucleocapsid phosphoprotein	N terminal & Tetramer	-7.79	QHD43423.2	Pocket2	SARS-CoV-2	PDB
17	Caveolin-2		-7.67	P51636	Pocket1	human	Robetta
18	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-7.65	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
19	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-7.62	P45984	Pocket1	human	Swiss-model
20	Spike protein	Closed	-7.55	QHD43416.1	Pocket2	SARS-CoV-2	PDB
21	Complement Component 3		-7.38	P01024	Pocket8	human	PDB
22	Glycogen synthase kinase-3 beta		-7.38	P49841	Pocket1	human	PDB
23	Heterogeneous nuclear ribonucleoprotein A1		-7.38	P09651	Pocket1	human	PDB
24	Non-structural protein 4		-7.34	QHD43415.1	Pocket2	SARS-CoV-2	Robetta
25	Spike protein	Open	-7.31	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model
26	Uridylate-specific endoribonuclease	Dimer	-7.17	QHD43415.1	Pocket3	SARS-CoV-2	PDB
27	AP2-associated protein kinase 1		-7.08	Q2M2I8	Pocket1	human	PDB
28	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-7.07	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
29	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-7.07	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
30	Spike protein	Closed	-6.99	QHD43416.1	Pocket9	SARS-CoV-2	Swiss-model
31	ADP ribose phosphatase	Dimer	-6.94	QHD43415.1	Pocket2	SARS-CoV-2	PDB
32	ADP ribose phosphatase	Monomer	-6.89	QHD43415.1	Pocket1	SARS-CoV-2	PDB
33	Envelope protein	Pentamer	-6.87	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
34	3C-like proteinase	MD	-6.83	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
35	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-6.82	QHD43415.1	Pocket5	SARS-CoV-2	Swiss-model
36	Calnexin		-6.81	P27824	Pocket4	human	Swiss-model
37	Calnexin	+Ca	-6.79	P27823	Pocket4	human
38	Complement Component 5	Dimer	-6.78	P01031	Pocket25	human	PDB
39	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-6.78	QHD43415.1	Pocket5	SARS-CoV-2	Swiss-model
40	Complement Component 5	Monomer	-6.77	P01031	Pocket16	human	PDB
41	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-6.76	/	Pocket1	human	PDB
42	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-6.72	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
43	Non-structural protein 6		-6.66	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
44	Uridylate-specific endoribonuclease	Monomer	-6.65	QHD43415.1	Pocket1	SARS-CoV-2	PDB
45	Spike protein S2 subunit		-6.64	/	Pocket2	SARS-CoV-2	PDB
46	Transmembrane protease serine 2		-6.63	O15393	Pocket1	human	Robetta
47	Angiotensin converting enzyme 2		-6.63	P59594	Pocket1	human	PDB
48	Nucleocapsid phosphoprotein	C terminal	-6.63	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
49	3C-like proteinase	MD	-6.58	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
50	Furin		-6.54	P09958	Pocket1	human	PDB
51	Papain-like proteinase	Trimer	-6.54	QHD43415.1	Pocket1	SARS-CoV-2	PDB
52	Spike protein-heptad repeat 1		-6.54	QHD43416.1	Pocket3	SARS-CoV-2	Swiss-model
53	Non-structural protein 9	Dimer	-6.51	QHD43415.1	Pocket2	SARS-CoV-2	PDB
54	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-6.48	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
55	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-6.41	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model
56	Disintegrin and metalloproteinase domain-containing protein 17		-6.34	P78536	Pocket1	human	Swiss-model
57	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-6.33	P78536	Pocket1	human
58	3C-like proteinase	Dimer	-6.32	QHD43415.1	Pocket2	SARS-CoV-2	PDB
59	3C-like proteinase	Monomer	-6.25	QHD43415.1	Pocket7	SARS-CoV-2	PDB
60	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-6.24	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
61	RNA-dependent RNA polymerase		-6.23	QHD43415.1	Pocket2	SARS-CoV-2	PDB
62	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-6.2	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
63	3C-like proteinase	MD	-6.2	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
64	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-6.19	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
65	Cyclophilin A		-6.18	P62937	Pocket1	human	PDB
66	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-6.14	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
67	RAC-gamma serine/threonine-protein kinase		-6.13	Q9Y243	Pocket1	human	PDB
68	Cathepsin L		-6.11	P07711	Pocket2	human	PDB
69	3C-like proteinase	MD	-5.98	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
70	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-5.87	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
71	Non-structural protein 9	Monomer	-5.74	QHD43415.1	Pocket1	SARS-CoV-2	PDB
72	Papain-like protease	Monomer	-5.66	QHD43415.1	Pocket9	SARS-CoV-2	PDB
73	Nucleocapsid phosphoprotein	N terminal & Monomer	-5.47	QHD43423.2	Pocket3	SARS-CoV-2	PDB
74	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-5.45	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
75	Envelope protein	Monomer	-5.13	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
76	C type lectin domain family 4 member M		-5.1	Q9H2X3	Pocket1	human	PDB
77	ORF7a protein		-4.47	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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