D3Targets-2019-nCoV

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2019-nCoV

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Job Title:title_200509111516

Job File:Neo.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	RAC-alpha serine/threonine-protein kinase		-11.19	P31749	Pocket1	human	PDB
2	cGMP-specific 3',5'-cyclic phosphodiesterase		-10.8	O76074	Pocket1	human	PDB
3	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-10.27	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
4	ADP ribose phosphatase	Monomer	-9.99	QHD43415.1	Pocket1	SARS-CoV-2	PDB
5	ADP ribose phosphatase	Dimer	-9.98	QHD43415.1	Pocket3	SARS-CoV-2	PDB
6	Non-structural protein 2		-9.85	QHD43415.1	Pocket4	SARS-CoV-2	Robetta
7	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-9.79	P45984	Pocket1	human	Swiss-model
8	Non-structural protein 4		-9.54	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
9	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-9.54	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
10	Nucleocapsid phosphoprotein	N terminal	-9.33	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
11	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-9.25	P53779	Pocket1	human	PDB
12	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-9.18	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
13	Dihydroorotate dehydrogenase		-9.17	Q02127	Pocket1	human	PDB
14	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-9.16	P45983	Pocket1	human	Swiss-model
15	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-9.13	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model
16	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-9.13	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model
17	Complement Component 5	Dimer	-9.06	P01031	Pocket8	human	PDB
18	Eukaryotic initiation factor 4A-I		-8.98	P60842	Pocket2	human	PDB
19	ORF1ab 5325-5925 Helicase	Dimer	-8.94	QHD43415.1	Pocket5	SARS-CoV-2	Swiss-model
20	Glycogen synthase kinase-3 beta		-8.93	P49841	Pocket1	human	PDB
21	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-8.93	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
22	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-8.86	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model
23	Heterogeneous nuclear ribonucleoprotein A1		-8.85	P09651	Pocket1	human	PDB
24	Spike protein	Open	-8.68	QHD43416.1	Pocket8	SARS-CoV-2	PDB
25	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-8.68	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
26	Complement Component 5	Monomer	-8.53	P01031	Pocket1	human	PDB
27	AP2-associated protein kinase 1		-8.44	Q2M2I8	Pocket1	human	PDB
28	Furin		-8.42	P09958	Pocket1	human	PDB
29	Papain-like proteinase	Trimer	-8.42	QHD43415.1	Pocket3	SARS-CoV-2	PDB
30	Calnexin		-8.4	P27824	Pocket4	human	Swiss-model
31	Calnexin	+Ca	-8.39	P27823	Pocket4	human
32	RNA-dependent RNA polymerase	+RNA & +Mg	-8.36	QHD43415.1	Pocket1	SARS-CoV-2	PDB
33	RAC-beta serine/threonine-protein kinase		-8.34	P31751	Pocket1	human	PDB
34	Spike protein	Closed	-8.32	QHD43416.1	Pocket17	SARS-CoV-2	PDB
35	Caveolin-2		-8.31	P51636	Pocket1	human	Robetta
36	Envelope protein	Pentamer	-8.3	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
37	Spike protein	Closed	-8.3	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model
38	3C-like proteinase	MD	-8.25	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
39	3C-like proteinase	Dimer	-8.18	QHD43415.1	Pocket1	SARS-CoV-2	PDB
40	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-8.17	/	Pocket1	human	PDB
41	Spike protein	Open	-8.16	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model
42	Uridylate-specific endoribonuclease	Dimer	-8.16	QHD43415.1	Pocket3	SARS-CoV-2	PDB
43	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-8.13	P78536	Pocket1	human
44	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-8.09	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
45	Disintegrin and metalloproteinase domain-containing protein 17		-8.06	P78536	Pocket1	human	Swiss-model
46	Uridylate-specific endoribonuclease	Monomer	-8.04	QHD43415.1	Pocket1	SARS-CoV-2	PDB
47	Nucleocapsid phosphoprotein	N terminal & Tetramer	-8.03	QHD43423.2	Pocket1	SARS-CoV-2	PDB
48	Nucleocapsid phosphoprotein	C terminal	-8.01	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
49	Transmembrane protease serine 2		-7.99	O15393	Pocket1	human	Robetta
50	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-7.94	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
51	Angiotensin converting enzyme 2		-7.93	P59594	Pocket1	human	PDB
52	Tyrosine-protein kinase ABL2		-7.89	P42684	Pocket1	human	PDB
53	3C-like proteinase	MD	-7.8	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
54	Papain-like protease	Monomer	-7.7	QHD43415.1	Pocket5	SARS-CoV-2	PDB
55	Spike protein S2 subunit		-7.67	/	Pocket1	SARS-CoV-2	PDB
56	RNA-dependent RNA polymerase		-7.66	QHD43415.1	Pocket19	SARS-CoV-2	PDB
57	Non-structural protein 6		-7.63	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
58	Complement Component 3		-7.56	P01024	Pocket6	human	PDB
59	Spike protein-heptad repeat 1		-7.52	QHD43416.1	Pocket12	SARS-CoV-2	Swiss-model
60	Cathepsin L		-7.51	P07711	Pocket2	human	PDB
61	3C-like proteinase	MD	-7.44	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
62	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-7.34	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
63	Non-structural protein 9	Dimer	-7.32	QHD43415.1	Pocket2	SARS-CoV-2	PDB
64	3C-like proteinase	Monomer	-7.29	QHD43415.1	Pocket3	SARS-CoV-2	PDB
65	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-7.23	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
66	Cyclophilin A		-7.23	P62937	Pocket1	human	PDB
67	3C-like proteinase	MD	-7.21	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
68	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-7.06	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
69	Non-structural protein 9	Monomer	-6.88	QHD43415.1	Pocket1	SARS-CoV-2	PDB
70	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-6.85	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
71	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-6.82	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
72	C type lectin domain family 4 member M		-6.65	Q9H2X3	Pocket1	human	PDB
73	Nucleocapsid phosphoprotein	N terminal & Monomer	-6.59	QHD43423.2	Pocket1	SARS-CoV-2	PDB
74	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-6.52	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
75	Envelope protein	Monomer	-6.29	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
76	RAC-gamma serine/threonine-protein kinase		-6.22	Q9Y243	Pocket1	human	PDB
77	ORF7a protein		-5.3	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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