D3Targets-2019-nCoV

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2019-nCoV

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Job Title:title_200517214221

Job File:Tests_file_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		-11.91	O76074	Pocket1	human	PDB
2	RAC-alpha serine/threonine-protein kinase		-11.9	P31749	Pocket1	human	PDB
3	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-10.45	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
4	Dihydroorotate dehydrogenase		-10.03	Q02127	Pocket1	human	PDB
5	Nucleocapsid phosphoprotein	N terminal	-9.96	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
6	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-9.87	P45983	Pocket1	human	Swiss-model
7	Non-structural protein 2		-9.84	QHD43415.1	Pocket4	SARS-CoV-2	Robetta
8	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-9.78	P53779	Pocket1	human	PDB
9	RAC-beta serine/threonine-protein kinase		-9.55	P31751	Pocket1	human	PDB
10	Glycogen synthase kinase-3 beta		-9.5	P49841	Pocket1	human	PDB
11	Spike protein	Open	-9.49	QHD43416.1	Pocket8	SARS-CoV-2	PDB
12	ORF1ab 5325-5925 Helicase	Dimer	-9.47	QHD43415.1	Pocket5	SARS-CoV-2	Swiss-model
13	Heterogeneous nuclear ribonucleoprotein A1		-9.46	P09651	Pocket2	human	PDB
14	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-9.43	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
15	ADP ribose phosphatase	Dimer	-9.34	QHD43415.1	Pocket2	SARS-CoV-2	PDB
16	ADP ribose phosphatase	Monomer	-9.31	QHD43415.1	Pocket1	SARS-CoV-2	PDB
17	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-9.28	P45984	Pocket1	human	Swiss-model
18	Eukaryotic initiation factor 4A-I		-9.25	P60842	Pocket2	human	PDB
19	Complement Component 5	Dimer	-9.22	P01031	Pocket14	human	PDB
20	Non-structural protein 4		-9.17	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
21	Complement Component 5	Monomer	-9.14	P01031	Pocket1	human	PDB
22	AP2-associated protein kinase 1		-9.07	Q2M2I8	Pocket1	human	PDB
23	Spike protein	Open	-8.99	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model
24	RNA-dependent RNA polymerase	+RNA & +Mg	-8.88	QHD43415.1	Pocket6	SARS-CoV-2	PDB
25	Uridylate-specific endoribonuclease	Dimer	-8.83	QHD43415.1	Pocket2	SARS-CoV-2	PDB
26	Papain-like proteinase	Trimer	-8.81	QHD43415.1	Pocket3	SARS-CoV-2	PDB
27	Uridylate-specific endoribonuclease	Monomer	-8.75	QHD43415.1	Pocket1	SARS-CoV-2	PDB
28	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-8.66	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
29	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-8.66	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
30	Caveolin-2		-8.63	P51636	Pocket1	human	Robetta
31	Envelope protein	Pentamer	-8.59	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
32	Spike protein	Closed	-8.58	QHD43416.1	Pocket2	SARS-CoV-2	PDB
33	Non-structural protein 6		-8.54	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
34	Tyrosine-protein kinase ABL2		-8.48	P42684	Pocket2	human	PDB
35	Papain-like protease	Monomer	-8.46	QHD43415.1	Pocket5	SARS-CoV-2	PDB
36	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-8.46	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
37	Nucleocapsid phosphoprotein	N terminal & Tetramer	-8.45	QHD43423.2	Pocket1	SARS-CoV-2	PDB
38	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-8.45	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
39	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-8.43	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
40	Furin		-8.42	P09958	Pocket1	human	PDB
41	Spike protein	Closed	-8.41	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model
42	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-8.37	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
43	3C-like proteinase	MD	-8.32	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
44	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-8.32	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
45	Calnexin		-8.18	P27824	Pocket4	human	Swiss-model
46	Angiotensin converting enzyme 2		-8.17	P59594	Pocket1	human	PDB
47	Transmembrane protease serine 2		-8.13	O15393	Pocket1	human	Robetta
48	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-8.08	/	Pocket1	human	PDB
49	Complement Component 3		-8.07	P01024	Pocket4	human	PDB
50	Cyclophilin A		-8.02	P62937	Pocket1	human	PDB
51	Calnexin	+Ca	-8	P27823	Pocket4	human
52	3C-like proteinase	Dimer	-7.96	QHD43415.1	Pocket1	SARS-CoV-2	PDB
53	RNA-dependent RNA polymerase		-7.95	QHD43415.1	Pocket2	SARS-CoV-2	PDB
54	Nucleocapsid phosphoprotein	C terminal	-7.92	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
55	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-7.9	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
56	Spike protein S2 subunit		-7.82	/	Pocket1	SARS-CoV-2	PDB
57	Cathepsin L		-7.63	P07711	Pocket2	human	PDB
58	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-7.61	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
59	3C-like proteinase	MD	-7.49	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
60	Non-structural protein 9	Dimer	-7.47	QHD43415.1	Pocket2	SARS-CoV-2	PDB
61	3C-like proteinase	MD	-7.46	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
62	3C-like proteinase	MD	-7.44	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
63	3C-like proteinase	Monomer	-7.44	QHD43415.1	Pocket3	SARS-CoV-2	PDB
64	Non-structural protein 9	Monomer	-7.44	QHD43415.1	Pocket1	SARS-CoV-2	PDB
65	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-7.43	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
66	Spike protein-heptad repeat 1		-7.29	QHD43416.1	Pocket3	SARS-CoV-2	Swiss-model
67	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-7.17	P78536	Pocket1	human
68	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-7.16	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
69	Disintegrin and metalloproteinase domain-containing protein 17		-7.1	P78536	Pocket1	human	Swiss-model
70	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-7.02	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
71	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-7	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
72	Nucleocapsid phosphoprotein	N terminal & Monomer	-6.96	QHD43423.2	Pocket3	SARS-CoV-2	PDB
73	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-6.67	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
74	RAC-gamma serine/threonine-protein kinase		-6.46	Q9Y243	Pocket1	human	PDB
75	C type lectin domain family 4 member M		-6.28	Q9H2X3	Pocket2	human	PDB
76	Envelope protein	Monomer	-6.07	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
77	ORF7a protein		-5.51	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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