D3Targets-2019-nCoV

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2019-nCoV

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Job Title:title_200509112050

Job File:Piperiten.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	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-7.64	P45984	Pocket1	human	Swiss-model
2	RAC-alpha serine/threonine-protein kinase		-7.26	P31749	Pocket1	human	PDB
3	Spike protein-heptad repeat 1		-7.21	QHD43416.1	Pocket8	SARS-CoV-2	Swiss-model
4	cGMP-specific 3',5'-cyclic phosphodiesterase		-7.14	O76074	Pocket1	human	PDB
5	RNA-dependent RNA polymerase	+RNA & +Mg	-7.1	QHD43415.1	Pocket6	SARS-CoV-2	PDB
6	Dihydroorotate dehydrogenase		-7.06	Q02127	Pocket2	human	PDB
7	ORF1ab 5325-5925 Helicase	Dimer	-6.79	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
8	Tyrosine-protein kinase ABL2		-6.75	P42684	Pocket1	human	PDB
9	ADP ribose phosphatase	Dimer	-6.72	QHD43415.1	Pocket2	SARS-CoV-2	PDB
10	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-6.67	P45983	Pocket1	human	Swiss-model
11	ADP ribose phosphatase	Monomer	-6.66	QHD43415.1	Pocket1	SARS-CoV-2	PDB
12	Non-structural protein 2		-6.56	QHD43415.1	Pocket2	SARS-CoV-2	Robetta
13	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-6.56	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
14	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-6.5	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
15	Spike protein	Open	-6.49	QHD43416.1	Pocket1	SARS-CoV-2	PDB
16	RAC-beta serine/threonine-protein kinase		-6.49	P31751	Pocket1	human	PDB
17	Papain-like proteinase	Trimer	-6.41	QHD43415.1	Pocket3	SARS-CoV-2	PDB
18	Spike protein	Open	-6.4	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model
19	AP2-associated protein kinase 1		-6.35	Q2M2I8	Pocket6	human	PDB
20	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-6.29	P53779	Pocket1	human	PDB
21	Complement Component 5	Dimer	-6.27	P01031	Pocket16	human	PDB
22	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-6.26	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model
23	Nucleocapsid phosphoprotein	N terminal & Tetramer	-6.24	QHD43423.2	Pocket2	SARS-CoV-2	PDB
24	Envelope protein	Pentamer	-6.24	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
25	Transmembrane protease serine 2		-6.23	O15393	Pocket7	human	Robetta
26	Complement Component 5	Monomer	-6.22	P01031	Pocket11	human	PDB
27	Heterogeneous nuclear ribonucleoprotein A1		-6.21	P09651	Pocket1	human	PDB
28	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-6.21	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
29	Spike protein	Closed	-6.2	QHD43416.1	Pocket2	SARS-CoV-2	PDB
30	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-6.19	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
31	Nucleocapsid phosphoprotein	N terminal	-6.18	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
32	Angiotensin converting enzyme 2		-6.17	P59594	Pocket3	human	PDB
33	Complement Component 3		-6.15	P01024	Pocket14	human	PDB
34	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-6.15	P78536	Pocket1	human
35	Non-structural protein 4		-6.15	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
36	Disintegrin and metalloproteinase domain-containing protein 17		-6.09	P78536	Pocket1	human	Swiss-model
37	Glycogen synthase kinase-3 beta		-6.08	P49841	Pocket1	human	PDB
38	Caveolin-2		-6.07	P51636	Pocket1	human	Robetta
39	Eukaryotic initiation factor 4A-I		-6.05	P60842	Pocket2	human	PDB
40	Calnexin	+Ca	-5.97	P27823	Pocket4	human
41	Calnexin		-5.96	P27824	Pocket4	human	Swiss-model
42	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-5.9	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
43	Furin		-5.87	P09958	Pocket1	human	PDB
44	3C-like proteinase	Monomer	-5.85	QHD43415.1	Pocket2	SARS-CoV-2	PDB
45	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-5.83	/	Pocket3	human	PDB
46	Uridylate-specific endoribonuclease	Dimer	-5.78	QHD43415.1	Pocket3	SARS-CoV-2	PDB
47	RNA-dependent RNA polymerase		-5.78	QHD43415.1	Pocket20	SARS-CoV-2	PDB
48	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-5.77	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
49	Uridylate-specific endoribonuclease	Monomer	-5.76	QHD43415.1	Pocket1	SARS-CoV-2	PDB
50	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-5.76	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
51	Spike protein	Closed	-5.74	QHD43416.1	Pocket2	SARS-CoV-2	Swiss-model
52	3C-like proteinase	Dimer	-5.73	QHD43415.1	Pocket2	SARS-CoV-2	PDB
53	Non-structural protein 6		-5.72	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
54	3C-like proteinase	MD	-5.6	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
55	Cyclophilin A		-5.58	P62937	Pocket1	human	PDB
56	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-5.57	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
57	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-5.54	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
58	Papain-like protease	Monomer	-5.42	QHD43415.1	Pocket3	SARS-CoV-2	PDB
59	Nucleocapsid phosphoprotein	C terminal	-5.39	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
60	3C-like proteinase	MD	-5.36	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
61	3C-like proteinase	MD	-5.35	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
62	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-5.34	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
63	Nucleocapsid phosphoprotein	N terminal & Monomer	-5.33	QHD43423.2	Pocket1	SARS-CoV-2	PDB
64	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-5.32	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
65	RAC-gamma serine/threonine-protein kinase		-5.3	Q9Y243	Pocket1	human	PDB
66	Non-structural protein 9	Dimer	-5.27	QHD43415.1	Pocket2	SARS-CoV-2	PDB
67	Spike protein S2 subunit		-5.17	/	Pocket1	SARS-CoV-2	PDB
68	3C-like proteinase	MD	-5.14	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
69	Non-structural protein 9	Monomer	-5.12	QHD43415.1	Pocket2	SARS-CoV-2	PDB
70	Cathepsin L		-5.06	P07711	Pocket2	human	PDB
71	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-4.85	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
72	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-4.7	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
73	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-4.67	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
74	C type lectin domain family 4 member M		-4.64	Q9H2X3	Pocket1	human	PDB
75	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-4.63	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
76	Envelope protein	Monomer	-4.18	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
77	ORF7a protein		-4.1	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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