D3Targets-2019-nCoV

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2019-nCoV

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Job Title:title_200508170651

Job File:ChEBI_5759.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	Dihydroorotate dehydrogenase		-10.49	Q02127	Pocket1	human	PDB
2	cGMP-specific 3',5'-cyclic phosphodiesterase		-10.12	O76074	Pocket1	human	PDB
3	ADP ribose phosphatase	Monomer	-9.29	QHD43415.1	Pocket1	SARS-CoV-2	PDB
4	ADP ribose phosphatase	Dimer	-9.26	QHD43415.1	Pocket3	SARS-CoV-2	PDB
5	Tyrosine-protein kinase ABL2		-9.2	P42684	Pocket1	human	PDB
6	RNA-dependent RNA polymerase	+RNA & +Mg	-9.16	QHD43415.1	Pocket6	SARS-CoV-2	PDB
7	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-8.98	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
8	RAC-alpha serine/threonine-protein kinase		-8.94	P31749	Pocket1	human	PDB
9	Spike protein	Closed	-8.88	QHD43416.1	Pocket2	SARS-CoV-2	PDB
10	Non-structural protein 2		-8.87	QHD43415.1	Pocket2	SARS-CoV-2	Robetta
11	ORF1ab 5325-5925 Helicase	Dimer	-8.82	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model
12	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-8.63	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
13	Heterogeneous nuclear ribonucleoprotein A1		-8.6	P09651	Pocket2	human	PDB
14	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-8.51	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
15	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-8.47	P45983	Pocket1	human	Swiss-model
16	Caveolin-2		-8.46	P51636	Pocket1	human	Robetta
17	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-8.45	P53779	Pocket1	human	PDB
18	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-8.37	P45984	Pocket1	human	Swiss-model
19	Eukaryotic initiation factor 4A-I		-8.32	P60842	Pocket2	human	PDB
20	Spike protein	Open	-8.27	QHD43416.1	Pocket2	SARS-CoV-2	PDB
21	Papain-like proteinase	Trimer	-8.2	QHD43415.1	Pocket3	SARS-CoV-2	PDB
22	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-8.09	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
23	RAC-beta serine/threonine-protein kinase		-8.08	P31751	Pocket1	human	PDB
24	Glycogen synthase kinase-3 beta		-8.08	P49841	Pocket1	human	PDB
25	Nucleocapsid phosphoprotein	N terminal	-8.02	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
26	Non-structural protein 4		-7.94	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
27	Nucleocapsid phosphoprotein	C terminal	-7.89	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
28	Cathepsin L		-7.86	P07711	Pocket2	human	PDB
29	Envelope protein	Pentamer	-7.84	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
30	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-7.75	/	Pocket1	human	PDB
31	RNA-dependent RNA polymerase		-7.72	QHD43415.1	Pocket19	SARS-CoV-2	PDB
32	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-7.72	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model
33	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-7.72	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model
34	Complement Component 5	Monomer	-7.71	P01031	Pocket1	human	PDB
35	Spike protein	Open	-7.7	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model
36	Complement Component 5	Dimer	-7.7	P01031	Pocket8	human	PDB
37	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-7.64	P78536	Pocket1	human
38	Nucleocapsid phosphoprotein	N terminal & Tetramer	-7.63	QHD43423.2	Pocket2	SARS-CoV-2	PDB
39	Disintegrin and metalloproteinase domain-containing protein 17		-7.6	P78536	Pocket1	human	Swiss-model
40	Complement Component 3		-7.59	P01024	Pocket1	human	PDB
41	Non-structural protein 6		-7.57	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
42	Uridylate-specific endoribonuclease	Monomer	-7.55	QHD43415.1	Pocket6	SARS-CoV-2	PDB
43	Uridylate-specific endoribonuclease	Dimer	-7.54	QHD43415.1	Pocket13	SARS-CoV-2	PDB
44	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-7.53	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
45	Spike protein	Closed	-7.51	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model
46	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-7.48	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
47	Transmembrane protease serine 2		-7.46	O15393	Pocket1	human	Robetta
48	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-7.43	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
49	3C-like proteinase	Dimer	-7.4	QHD43415.1	Pocket1	SARS-CoV-2	PDB
50	Calnexin		-7.36	P27824	Pocket4	human	Swiss-model
51	Calnexin	+Ca	-7.33	P27823	Pocket4	human
52	Angiotensin converting enzyme 2		-7.32	P59594	Pocket1	human	PDB
53	3C-like proteinase	MD	-7.29	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
54	Non-structural protein 9	Dimer	-7.28	QHD43415.1	Pocket3	SARS-CoV-2	PDB
55	AP2-associated protein kinase 1		-7.28	Q2M2I8	Pocket5	human	PDB
56	Furin		-7.26	P09958	Pocket1	human	PDB
57	Non-structural protein 9	Monomer	-7.21	QHD43415.1	Pocket1	SARS-CoV-2	PDB
58	3C-like proteinase	MD	-7.19	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
59	Spike protein-heptad repeat 1		-7.17	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model
60	Spike protein S2 subunit		-7.06	/	Pocket2	SARS-CoV-2	PDB
61	3C-like proteinase	MD	-6.98	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
62	3C-like proteinase	MD	-6.91	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
63	Papain-like protease	Monomer	-6.89	QHD43415.1	Pocket9	SARS-CoV-2	PDB
64	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-6.79	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
65	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-6.7	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
66	3C-like proteinase	Monomer	-6.6	QHD43415.1	Pocket2	SARS-CoV-2	PDB
67	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-6.55	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
68	Nucleocapsid phosphoprotein	N terminal & Monomer	-6.35	QHD43423.2	Pocket3	SARS-CoV-2	PDB
69	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-6.33	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
70	Cyclophilin A		-6.32	P62937	Pocket1	human	PDB
71	RAC-gamma serine/threonine-protein kinase		-6.29	Q9Y243	Pocket5	human	PDB
72	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-6.2	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
73	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-6.18	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
74	Envelope protein	Monomer	-6.13	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
75	C type lectin domain family 4 member M		-5.92	Q9H2X3	Pocket1	human	PDB
76	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-5.72	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
77	ORF7a protein		-5.15	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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