D3Targets-2019-nCoV

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2019-nCoV

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Job Title:title_200522151934

Job File:MOL005333.mol2

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	RNA-dependent RNA polymerase	+RNA & +Mg	-14.21	QHD43415.1	Pocket1	SARS-CoV-2	PDB
2	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-12.75	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
3	Complement Component 5	Monomer	-12.46	P01031	Pocket1	human	PDB
4	Complement Component 5	Dimer	-12.45	P01031	Pocket1	human	PDB
5	Transmembrane protease serine 2		-12.31	O15393	Pocket1	human	Robetta
6	Spike protein	Open	-12.3	QHD43416.1	Pocket2	SARS-CoV-2	PDB
7	3C-like proteinase	Dimer	-11.99	QHD43415.1	Pocket2	SARS-CoV-2	PDB
8	Angiotensin converting enzyme 2		-11.92	P59594	Pocket1	human	PDB
9	Spike protein	Closed	-11.72	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model
10	Non-structural protein 4		-11.62	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
11	Complement Component 3		-11.5	P01024	Pocket1	human	PDB
12	Eukaryotic initiation factor 4A-I		-11.48	P60842	Pocket1	human	PDB
13	Spike protein	Closed	-11.47	QHD43416.1	Pocket1	SARS-CoV-2	PDB
14	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-11.46	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
15	Non-structural protein 2		-11.34	QHD43415.1	Pocket2	SARS-CoV-2	Robetta
16	Spike protein S2 subunit		-11.33	/	Pocket1	SARS-CoV-2	PDB
17	RAC-alpha serine/threonine-protein kinase		-11.31	P31749	Pocket1	human	PDB
18	Spike protein	Open	-11.3	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model
19	ORF1ab 5325-5925 Helicase	Dimer	-11.29	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
20	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-11.29	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
21	AP2-associated protein kinase 1		-11.21	Q2M2I8	Pocket1	human	PDB
22	RNA-dependent RNA polymerase		-11.16	QHD43415.1	Pocket1	SARS-CoV-2	PDB
23	Uridylate-specific endoribonuclease	Dimer	-10.97	QHD43415.1	Pocket1	SARS-CoV-2	PDB
24	Tyrosine-protein kinase ABL2		-10.81	P42684	Pocket1	human	PDB
25	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-10.78	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
26	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-10.77	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
27	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-10.76	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
28	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-10.75	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
29	Uridylate-specific endoribonuclease	Monomer	-10.74	QHD43415.1	Pocket1	SARS-CoV-2	PDB
30	Nucleocapsid phosphoprotein	N terminal	-10.73	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
31	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-10.69	P45984	Pocket1	human	Swiss-model
32	Nucleocapsid phosphoprotein	N terminal & Tetramer	-10.67	QHD43423.2	Pocket1	SARS-CoV-2	PDB
33	Dihydroorotate dehydrogenase		-10.63	Q02127	Pocket3	human	PDB
34	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-10.61	/	Pocket1	human	PDB
35	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-10.52	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
36	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-10.51	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
37	ADP ribose phosphatase	Dimer	-10.51	QHD43415.1	Pocket2	SARS-CoV-2	PDB
38	3C-like proteinase	MD	-10.5	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
39	Furin		-10.48	P09958	Pocket1	human	PDB
40	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-10.41	P53779	Pocket1	human	PDB
41	RAC-beta serine/threonine-protein kinase		-10.35	P31751	Pocket1	human	PDB
42	Nucleocapsid phosphoprotein	C terminal	-10.11	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
43	3C-like proteinase	MD	-10.07	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
44	Envelope protein	Pentamer	-10	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
45	Papain-like proteinase	Trimer	-9.96	QHD43415.1	Pocket1	SARS-CoV-2	PDB
46	3C-like proteinase	MD	-9.82	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
47	ADP ribose phosphatase	Monomer	-9.68	QHD43415.1	Pocket1	SARS-CoV-2	PDB
48	cGMP-specific 3',5'-cyclic phosphodiesterase		-9.65	O76074	Pocket1	human	PDB
49	Caveolin-2		-9.6	P51636	Pocket1	human	Robetta
50	3C-like proteinase	MD	-9.4	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
51	Disintegrin and metalloproteinase domain-containing protein 17		-9.37	P78536	Pocket1	human	Swiss-model
52	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-9.33	P78536	Pocket1	human
53	Glycogen synthase kinase-3 beta		-9.15	P49841	Pocket4	human	PDB
54	3C-like proteinase	Monomer	-9.14	QHD43415.1	Pocket5	SARS-CoV-2	PDB
55	Heterogeneous nuclear ribonucleoprotein A1		-9.13	P09651	Pocket2	human	PDB
56	Calnexin		-8.99	P27824	Pocket3	human	Swiss-model
57	Non-structural protein 9	Dimer	-8.9	QHD43415.1	Pocket1	SARS-CoV-2	PDB
58	Spike protein-heptad repeat 1		-8.87	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model
59	Non-structural protein 6		-8.85	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
60	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-8.77	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
61	Cathepsin L		-8.75	P07711	Pocket2	human	PDB
62	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-8.63	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
63	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-8.56	P45983	Pocket1	human	Swiss-model
64	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-8.52	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
65	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-8.51	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
66	Cyclophilin A		-8.23	P62937	Pocket1	human	PDB
67	Nucleocapsid phosphoprotein	N terminal & Monomer	-8.19	QHD43423.2	Pocket2	SARS-CoV-2	PDB
68	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-8.13	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
69	Calnexin	+Ca	-8.09	P27823	Pocket3	human
70	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-8	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
71	Non-structural protein 9	Monomer	-7.81	QHD43415.1	Pocket1	SARS-CoV-2	PDB
72	Envelope protein	Monomer	-7.58	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
73	Papain-like protease	Monomer	-7.49	QHD43415.1	Pocket2	SARS-CoV-2	PDB
74	C type lectin domain family 4 member M		-7.33	Q9H2X3	Pocket1	human	PDB
75	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-7.2	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
76	RAC-gamma serine/threonine-protein kinase		-7.17	Q9Y243	Pocket1	human	PDB
77	ORF7a protein		9.89	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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