D3Targets-2019-nCoV

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2019-nCoV

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Job Title:title_200509111409

Job File:L-Carv.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		-7.24	Q02127	Pocket1	human	PDB
2	Tyrosine-protein kinase ABL2		-7.07	P42684	Pocket1	human	PDB
3	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-7	P45984	Pocket3	human	Swiss-model
4	cGMP-specific 3',5'-cyclic phosphodiesterase		-7	O76074	Pocket1	human	PDB
5	RNA-dependent RNA polymerase	+RNA & +Mg	-6.95	QHD43415.1	Pocket6	SARS-CoV-2	PDB
6	ADP ribose phosphatase	Dimer	-6.84	QHD43415.1	Pocket2	SARS-CoV-2	PDB
7	ADP ribose phosphatase	Monomer	-6.84	QHD43415.1	Pocket1	SARS-CoV-2	PDB
8	Complement Component 3		-6.76	P01024	Pocket15	human	PDB
9	Spike protein S2 subunit		-6.67	/	Pocket1	SARS-CoV-2	PDB
10	RAC-alpha serine/threonine-protein kinase		-6.66	P31749	Pocket1	human	PDB
11	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-6.46	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
12	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-6.43	P45983	Pocket1	human	Swiss-model
13	Spike protein	Open	-6.41	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model
14	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-6.39	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
15	Nucleocapsid phosphoprotein	N terminal & Tetramer	-6.38	QHD43423.2	Pocket1	SARS-CoV-2	PDB
16	Spike protein	Open	-6.38	QHD43416.1	Pocket10	SARS-CoV-2	PDB
17	Angiotensin converting enzyme 2		-6.36	P59594	Pocket3	human	PDB
18	Spike protein-heptad repeat 1		-6.34	QHD43416.1	Pocket2	SARS-CoV-2	Swiss-model
19	Non-structural protein 2		-6.24	QHD43415.1	Pocket3	SARS-CoV-2	Robetta
20	Non-structural protein 4		-6.23	QHD43415.1	Pocket2	SARS-CoV-2	Robetta
21	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-6.22	P78536	Pocket1	human
22	Spike protein	Closed	-6.21	QHD43416.1	Pocket2	SARS-CoV-2	PDB
23	Disintegrin and metalloproteinase domain-containing protein 17		-6.2	P78536	Pocket1	human	Swiss-model
24	Papain-like proteinase	Trimer	-6.19	QHD43415.1	Pocket3	SARS-CoV-2	PDB
25	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-6.19	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
26	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-6.16	P53779	Pocket1	human	PDB
27	Spike protein	Closed	-6.11	QHD43416.1	Pocket10	SARS-CoV-2	Swiss-model
28	Complement Component 5	Monomer	-6.11	P01031	Pocket1	human	PDB
29	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-6.1	/	Pocket1	human	PDB
30	ORF1ab 5325-5925 Helicase	Dimer	-6.1	QHD43415.1	Pocket5	SARS-CoV-2	Swiss-model
31	Glycogen synthase kinase-3 beta		-6.09	P49841	Pocket1	human	PDB
32	Heterogeneous nuclear ribonucleoprotein A1		-6.08	P09651	Pocket2	human	PDB
33	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-6.08	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
34	RAC-beta serine/threonine-protein kinase		-6.08	P31751	Pocket1	human	PDB
35	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-6.06	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
36	Nucleocapsid phosphoprotein	N terminal	-6.05	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
37	3C-like proteinase	Monomer	-6.02	QHD43415.1	Pocket2	SARS-CoV-2	PDB
38	Envelope protein	Pentamer	-6	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
39	Complement Component 5	Dimer	-5.93	P01031	Pocket5	human	PDB
40	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-5.92	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
41	RNA-dependent RNA polymerase		-5.92	QHD43415.1	Pocket20	SARS-CoV-2	PDB
42	Caveolin-2		-5.89	P51636	Pocket1	human	Robetta
43	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-5.87	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model
44	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-5.87	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model
45	Furin		-5.85	P09958	Pocket1	human	PDB
46	AP2-associated protein kinase 1		-5.83	Q2M2I8	Pocket1	human	PDB
47	Calnexin	+Ca	-5.81	P27823	Pocket4	human
48	Calnexin		-5.81	P27824	Pocket4	human	Swiss-model
49	Uridylate-specific endoribonuclease	Monomer	-5.75	QHD43415.1	Pocket1	SARS-CoV-2	PDB
50	Uridylate-specific endoribonuclease	Dimer	-5.72	QHD43415.1	Pocket2	SARS-CoV-2	PDB
51	3C-like proteinase	MD	-5.66	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
52	Eukaryotic initiation factor 4A-I		-5.64	P60842	Pocket3	human	PDB
53	Nucleocapsid phosphoprotein	C terminal	-5.57	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
54	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-5.56	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
55	3C-like proteinase	MD	-5.53	QHD43415.1	Pocket5	SARS-CoV-2	Swiss-model
56	Non-structural protein 6		-5.51	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
57	Cyclophilin A		-5.47	P62937	Pocket1	human	PDB
58	3C-like proteinase	Dimer	-5.45	QHD43415.1	Pocket1	SARS-CoV-2	PDB
59	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-5.44	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
60	Transmembrane protease serine 2		-5.42	O15393	Pocket7	human	Robetta
61	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-5.41	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
62	Non-structural protein 9	Dimer	-5.41	QHD43415.1	Pocket1	SARS-CoV-2	PDB
63	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-5.41	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
64	Papain-like protease	Monomer	-5.34	QHD43415.1	Pocket5	SARS-CoV-2	PDB
65	Non-structural protein 9	Monomer	-5.33	QHD43415.1	Pocket1	SARS-CoV-2	PDB
66	RAC-gamma serine/threonine-protein kinase		-5.19	Q9Y243	Pocket1	human	PDB
67	Nucleocapsid phosphoprotein	N terminal & Monomer	-5.17	QHD43423.2	Pocket3	SARS-CoV-2	PDB
68	Cathepsin L		-5.14	P07711	Pocket2	human	PDB
69	3C-like proteinase	MD	-5.08	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
70	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-5.02	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
71	3C-like proteinase	MD	-4.89	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
72	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-4.86	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
73	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-4.83	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
74	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-4.78	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
75	ORF7a protein		-4.7	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model
76	Envelope protein	Monomer	-4.4	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
77	C type lectin domain family 4 member M		-4.24	Q9H2X3	Pocket1	human	PDB

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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