D3Targets-2019-nCoV

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2019-nCoV

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Job Title:title_200518021944

Job File:testd_ins.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		-9.41	O76074	Pocket1	human	PDB
2	Dihydroorotate dehydrogenase		-8.8	Q02127	Pocket1	human	PDB
3	RAC-alpha serine/threonine-protein kinase		-8.44	P31749	Pocket1	human	PDB
4	Non-structural protein 4		-8.37	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
5	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-8.36	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
6	ADP ribose phosphatase	Monomer	-8.01	QHD43415.1	Pocket1	SARS-CoV-2	PDB
7	Tyrosine-protein kinase ABL2		-7.85	P42684	Pocket1	human	PDB
8	Eukaryotic initiation factor 4A-I		-7.84	P60842	Pocket2	human	PDB
9	Non-structural protein 2		-7.83	QHD43415.1	Pocket4	SARS-CoV-2	Robetta
10	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-7.82	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
11	ADP ribose phosphatase	Dimer	-7.81	QHD43415.1	Pocket2	SARS-CoV-2	PDB
12	Complement Component 5	Monomer	-7.8	P01031	Pocket1	human	PDB
13	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-7.76	P53779	Pocket1	human	PDB
14	Complement Component 5	Dimer	-7.74	P01031	Pocket1	human	PDB
15	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-7.73	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
16	Caveolin-2		-7.72	P51636	Pocket1	human	Robetta
17	Nucleocapsid phosphoprotein	N terminal	-7.52	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
18	Spike protein	Closed	-7.47	QHD43416.1	Pocket2	SARS-CoV-2	PDB
19	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-7.45	P45984	Pocket1	human	Swiss-model
20	Glycogen synthase kinase-3 beta		-7.44	P49841	Pocket1	human	PDB
21	Spike protein	Open	-7.27	QHD43416.1	Pocket2	SARS-CoV-2	PDB
22	ORF1ab 5325-5925 Helicase	Dimer	-7.27	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
23	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-7.2	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
24	Heterogeneous nuclear ribonucleoprotein A1		-7.18	P09651	Pocket2	human	PDB
25	Cathepsin L		-7.17	P07711	Pocket2	human	PDB
26	Envelope protein	Pentamer	-7.17	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
27	RNA-dependent RNA polymerase	+RNA & +Mg	-7.09	QHD43415.1	Pocket1	SARS-CoV-2	PDB
28	RAC-beta serine/threonine-protein kinase		-7.08	P31751	Pocket1	human	PDB
29	Uridylate-specific endoribonuclease	Monomer	-7.01	QHD43415.1	Pocket1	SARS-CoV-2	PDB
30	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-7	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model
31	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-7	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model
32	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-7	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
33	Cyclophilin A		-6.98	P62937	Pocket1	human	PDB
34	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-6.97	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
35	Transmembrane protease serine 2		-6.96	O15393	Pocket1	human	Robetta
36	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-6.94	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
37	Nucleocapsid phosphoprotein	N terminal & Tetramer	-6.88	QHD43423.2	Pocket2	SARS-CoV-2	PDB
38	Papain-like proteinase	Trimer	-6.85	QHD43415.1	Pocket3	SARS-CoV-2	PDB
39	Complement Component 3		-6.84	P01024	Pocket1	human	PDB
40	3C-like proteinase	Dimer	-6.79	QHD43415.1	Pocket1	SARS-CoV-2	PDB
41	3C-like proteinase	MD	-6.79	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
42	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-6.79	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
43	Angiotensin converting enzyme 2		-6.73	P59594	Pocket1	human	PDB
44	Furin		-6.73	P09958	Pocket1	human	PDB
45	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-6.72	P45983	Pocket1	human	Swiss-model
46	AP2-associated protein kinase 1		-6.72	Q2M2I8	Pocket1	human	PDB
47	3C-like proteinase	MD	-6.71	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
48	Nucleocapsid phosphoprotein	C terminal	-6.71	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
49	RNA-dependent RNA polymerase		-6.71	QHD43415.1	Pocket4	SARS-CoV-2	PDB
50	Uridylate-specific endoribonuclease	Dimer	-6.65	QHD43415.1	Pocket3	SARS-CoV-2	PDB
51	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-6.57	/	Pocket1	human	PDB
52	Spike protein	Closed	-6.55	QHD43416.1	Pocket6	SARS-CoV-2	Swiss-model
53	3C-like proteinase	MD	-6.5	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
54	Non-structural protein 6		-6.46	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
55	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-6.43	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
56	Spike protein	Open	-6.41	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model
57	Non-structural protein 9	Dimer	-6.41	QHD43415.1	Pocket2	SARS-CoV-2	PDB
58	Spike protein S2 subunit		-6.41	/	Pocket1	SARS-CoV-2	PDB
59	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-6.35	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
60	Spike protein-heptad repeat 1		-6.28	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model
61	Non-structural protein 9	Monomer	-6.27	QHD43415.1	Pocket1	SARS-CoV-2	PDB
62	Nucleocapsid phosphoprotein	N terminal & Monomer	-6.25	QHD43423.2	Pocket1	SARS-CoV-2	PDB
63	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-6.17	P78536	Pocket1	human
64	Disintegrin and metalloproteinase domain-containing protein 17		-6.13	P78536	Pocket1	human	Swiss-model
65	RAC-gamma serine/threonine-protein kinase		-6.11	Q9Y243	Pocket1	human	PDB
66	Papain-like protease	Monomer	-6.04	QHD43415.1	Pocket5	SARS-CoV-2	PDB
67	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-6.04	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
68	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-5.96	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
69	3C-like proteinase	MD	-5.94	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
70	3C-like proteinase	Monomer	-5.85	QHD43415.1	Pocket2	SARS-CoV-2	PDB
71	Calnexin	+Ca	-5.82	P27823	Pocket1	human
72	Calnexin		-5.77	P27824	Pocket1	human	Swiss-model
73	C type lectin domain family 4 member M		-5.56	Q9H2X3	Pocket1	human	PDB
74	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-5.47	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
75	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-5.14	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
76	ORF7a protein		-5	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model
77	Envelope protein	Monomer	-4.77	QHD43418.1	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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