D3Targets-2019-nCoV

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2019-nCoV

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Job Title:title_200509112140

Job File:Piperitone.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		-7.06	O76074	Pocket1	human	PDB
2	Dihydroorotate dehydrogenase		-7	Q02127	Pocket1	human	PDB
3	RNA-dependent RNA polymerase	+RNA & +Mg	-6.94	QHD43415.1	Pocket1	SARS-CoV-2	PDB
4	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-6.81	P45984	Pocket1	human	Swiss-model
5	Tyrosine-protein kinase ABL2		-6.78	P42684	Pocket1	human	PDB
6	ADP ribose phosphatase	Dimer	-6.75	QHD43415.1	Pocket2	SARS-CoV-2	PDB
7	ADP ribose phosphatase	Monomer	-6.72	QHD43415.1	Pocket1	SARS-CoV-2	PDB
8	RAC-alpha serine/threonine-protein kinase		-6.49	P31749	Pocket1	human	PDB
9	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-6.45	P78536	Pocket1	human
10	Nucleocapsid phosphoprotein	N terminal & Tetramer	-6.39	QHD43423.2	Pocket1	SARS-CoV-2	PDB
11	Disintegrin and metalloproteinase domain-containing protein 17		-6.39	P78536	Pocket1	human	Swiss-model
12	Spike protein-heptad repeat 1		-6.35	QHD43416.1	Pocket8	SARS-CoV-2	Swiss-model
13	Non-structural protein 2		-6.29	QHD43415.1	Pocket3	SARS-CoV-2	Robetta
14	Papain-like proteinase	Trimer	-6.28	QHD43415.1	Pocket3	SARS-CoV-2	PDB
15	Spike protein	Open	-6.25	QHD43416.1	Pocket10	SARS-CoV-2	PDB
16	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-6.21	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
17	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-6.19	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
18	Spike protein	Open	-6.15	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model
19	RAC-beta serine/threonine-protein kinase		-6.1	P31751	Pocket1	human	PDB
20	Complement Component 3		-6.1	P01024	Pocket15	human	PDB
21	Spike protein	Closed	-6.1	QHD43416.1	Pocket1	SARS-CoV-2	PDB
22	Envelope protein	Pentamer	-6.05	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
23	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-6.05	P53779	Pocket1	human	PDB
24	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-6.04	P45983	Pocket3	human	Swiss-model
25	Calnexin		-5.98	P27824	Pocket4	human	Swiss-model
26	ORF1ab 5325-5925 Helicase	Dimer	-5.97	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
27	Complement Component 5	Monomer	-5.96	P01031	Pocket1	human	PDB
28	Calnexin	+Ca	-5.93	P27823	Pocket4	human
29	Nucleocapsid phosphoprotein	N terminal	-5.93	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
30	Heterogeneous nuclear ribonucleoprotein A1		-5.93	P09651	Pocket1	human	PDB
31	3C-like proteinase	Monomer	-5.91	QHD43415.1	Pocket2	SARS-CoV-2	PDB
32	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-5.89	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
33	Caveolin-2		-5.85	P51636	Pocket1	human	Robetta
34	Non-structural protein 4		-5.85	QHD43415.1	Pocket4	SARS-CoV-2	Robetta
35	Eukaryotic initiation factor 4A-I		-5.81	P60842	Pocket4	human	PDB
36	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-5.81	/	Pocket1	human	PDB
37	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-5.8	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
38	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-5.79	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
39	AP2-associated protein kinase 1		-5.79	Q2M2I8	Pocket6	human	PDB
40	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-5.76	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
41	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-5.75	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
42	Uridylate-specific endoribonuclease	Monomer	-5.74	QHD43415.1	Pocket1	SARS-CoV-2	PDB
43	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-5.73	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model
44	Uridylate-specific endoribonuclease	Dimer	-5.73	QHD43415.1	Pocket2	SARS-CoV-2	PDB
45	Furin		-5.71	P09958	Pocket1	human	PDB
46	Complement Component 5	Dimer	-5.67	P01031	Pocket38	human	PDB
47	Transmembrane protease serine 2		-5.66	O15393	Pocket7	human	Robetta
48	Glycogen synthase kinase-3 beta		-5.58	P49841	Pocket1	human	PDB
49	Non-structural protein 6		-5.48	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
50	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-5.47	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
51	Non-structural protein 9	Dimer	-5.46	QHD43415.1	Pocket1	SARS-CoV-2	PDB
52	Spike protein	Closed	-5.45	QHD43416.1	Pocket19	SARS-CoV-2	Swiss-model
53	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-5.45	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
54	RNA-dependent RNA polymerase		-5.31	QHD43415.1	Pocket20	SARS-CoV-2	PDB
55	Angiotensin converting enzyme 2		-5.29	P59594	Pocket1	human	PDB
56	Nucleocapsid phosphoprotein	C terminal	-5.29	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
57	3C-like proteinase	Dimer	-5.28	QHD43415.1	Pocket1	SARS-CoV-2	PDB
58	Nucleocapsid phosphoprotein	N terminal & Monomer	-5.25	QHD43423.2	Pocket3	SARS-CoV-2	PDB
59	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-5.24	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
60	3C-like proteinase	MD	-5.23	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
61	3C-like proteinase	MD	-5.23	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
62	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-5.16	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
63	3C-like proteinase	MD	-5.16	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
64	Cyclophilin A		-5.13	P62937	Pocket1	human	PDB
65	Non-structural protein 9	Monomer	-5.03	QHD43415.1	Pocket2	SARS-CoV-2	PDB
66	RAC-gamma serine/threonine-protein kinase		-5.03	Q9Y243	Pocket1	human	PDB
67	Papain-like protease	Monomer	-4.97	QHD43415.1	Pocket5	SARS-CoV-2	PDB
68	Spike protein S2 subunit		-4.92	/	Pocket1	SARS-CoV-2	PDB
69	Cathepsin L		-4.91	P07711	Pocket2	human	PDB
70	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-4.78	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
71	3C-like proteinase	MD	-4.77	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
72	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-4.69	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
73	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-4.6	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
74	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-4.59	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
75	C type lectin domain family 4 member M		-4.46	Q9H2X3	Pocket1	human	PDB
76	Envelope protein	Monomer	-4.31	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
77	ORF7a protein		-4	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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