D3Targets-2019-nCoV

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2019-nCoV

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Job Title:title_200509110201

Job File:10.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		-6.28	O76074	Pocket1	human	PDB
2	Complement Component 3		-6.14	P01024	Pocket15	human	PDB
3	Tyrosine-protein kinase ABL2		-6.12	P42684	Pocket1	human	PDB
4	Dihydroorotate dehydrogenase		-6.09	Q02127	Pocket1	human	PDB
5	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-6.02	P45984	Pocket1	human	Swiss-model
6	Complement Component 5	Monomer	-6.01	P01031	Pocket11	human	PDB
7	Spike protein	Open	-5.99	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model
8	Complement Component 5	Dimer	-5.94	P01031	Pocket25	human	PDB
9	ADP ribose phosphatase	Monomer	-5.81	QHD43415.1	Pocket1	SARS-CoV-2	PDB
10	ADP ribose phosphatase	Dimer	-5.8	QHD43415.1	Pocket2	SARS-CoV-2	PDB
11	RNA-dependent RNA polymerase	+RNA & +Mg	-5.75	QHD43415.1	Pocket12	SARS-CoV-2	PDB
12	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-5.73	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
13	ORF1ab 5325-5925 Helicase	Dimer	-5.64	QHD43415.1	Pocket5	SARS-CoV-2	Swiss-model
14	RAC-alpha serine/threonine-protein kinase		-5.61	P31749	Pocket7	human	PDB
15	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-5.53	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
16	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-5.49	/	Pocket4	human	PDB
17	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-5.48	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
18	Eukaryotic initiation factor 4A-I		-5.45	P60842	Pocket3	human	PDB
19	3C-like proteinase	Monomer	-5.43	QHD43415.1	Pocket2	SARS-CoV-2	PDB
20	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-5.42	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
21	Spike protein	Open	-5.41	QHD43416.1	Pocket33	SARS-CoV-2	PDB
22	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-5.4	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model
23	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-5.4	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model
24	Heterogeneous nuclear ribonucleoprotein A1		-5.33	P09651	Pocket2	human	PDB
25	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-5.32	P45983	Pocket1	human	Swiss-model
26	Nucleocapsid phosphoprotein	N terminal & Tetramer	-5.28	QHD43423.2	Pocket1	SARS-CoV-2	PDB
27	Spike protein	Closed	-5.26	QHD43416.1	Pocket10	SARS-CoV-2	Swiss-model
28	Non-structural protein 2		-5.25	QHD43415.1	Pocket2	SARS-CoV-2	Robetta
29	Spike protein-heptad repeat 1		-5.25	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model
30	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-5.21	P53779	Pocket1	human	PDB
31	Caveolin-2		-5.16	P51636	Pocket1	human	Robetta
32	Spike protein	Closed	-5.16	QHD43416.1	Pocket2	SARS-CoV-2	PDB
33	Envelope protein	Pentamer	-5.15	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
34	Non-structural protein 6		-5.14	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
35	Calnexin		-5.05	P27824	Pocket4	human	Swiss-model
36	RNA-dependent RNA polymerase		-5.04	QHD43415.1	Pocket1	SARS-CoV-2	PDB
37	Uridylate-specific endoribonuclease	Monomer	-5.03	QHD43415.1	Pocket1	SARS-CoV-2	PDB
38	Transmembrane protease serine 2		-5.03	O15393	Pocket6	human	Robetta
39	Non-structural protein 4		-5.03	QHD43415.1	Pocket2	SARS-CoV-2	Robetta
40	Non-structural protein 9	Monomer	-5.02	QHD43415.1	Pocket1	SARS-CoV-2	PDB
41	Furin		-5.02	P09958	Pocket1	human	PDB
42	RAC-beta serine/threonine-protein kinase		-5.01	P31751	Pocket1	human	PDB
43	Papain-like proteinase	Trimer	-5	QHD43415.1	Pocket8	SARS-CoV-2	PDB
44	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-5	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
45	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-4.98	QHD43415.1	Pocket5	SARS-CoV-2	Swiss-model
46	AP2-associated protein kinase 1		-4.97	Q2M2I8	Pocket8	human	PDB
47	Uridylate-specific endoribonuclease	Dimer	-4.95	QHD43415.1	Pocket2	SARS-CoV-2	PDB
48	Non-structural protein 9	Dimer	-4.94	QHD43415.1	Pocket1	SARS-CoV-2	PDB
49	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-4.89	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
50	Disintegrin and metalloproteinase domain-containing protein 17		-4.89	P78536	Pocket1	human	Swiss-model
51	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-4.84	P78536	Pocket1	human
52	Spike protein S2 subunit		-4.82	/	Pocket2	SARS-CoV-2	PDB
53	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-4.8	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
54	Glycogen synthase kinase-3 beta		-4.8	P49841	Pocket7	human	PDB
55	Nucleocapsid phosphoprotein	C terminal	-4.79	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
56	Calnexin	+Ca	-4.78	P27823	Pocket4	human
57	3C-like proteinase	Dimer	-4.77	QHD43415.1	Pocket1	SARS-CoV-2	PDB
58	Nucleocapsid phosphoprotein	N terminal	-4.76	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
59	3C-like proteinase	MD	-4.69	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
60	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-4.64	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
61	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-4.61	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
62	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-4.6	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
63	Papain-like protease	Monomer	-4.6	QHD43415.1	Pocket5	SARS-CoV-2	PDB
64	3C-like proteinase	MD	-4.59	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
65	Cyclophilin A		-4.57	P62937	Pocket1	human	PDB
66	3C-like proteinase	MD	-4.44	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
67	RAC-gamma serine/threonine-protein kinase		-4.41	Q9Y243	Pocket5	human	PDB
68	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-4.38	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model
69	Angiotensin converting enzyme 2		-4.38	P59594	Pocket4	human	PDB
70	3C-like proteinase	MD	-4.36	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model
71	Cathepsin L		-4.34	P07711	Pocket1	human	PDB
72	Nucleocapsid phosphoprotein	N terminal & Monomer	-4.2	QHD43423.2	Pocket3	SARS-CoV-2	PDB
73	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-4.14	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
74	Envelope protein	Monomer	-4.05	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
75	ORF7a protein		-3.99	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model
76	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-3.98	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
77	C type lectin domain family 4 member M		-3.93	Q9H2X3	Pocket2	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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