D3Targets-2019-nCoV

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2019-nCoV

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D3Docking

Job Title:title_200509120007

Job File:Pulegone.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	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-7.48	P45984	Pocket1	human	Swiss-model
2	Tyrosine-protein kinase ABL2		-7.27	P42684	Pocket1	human	PDB
3	Spike protein-heptad repeat 1		-7.15	QHD43416.1	Pocket8	SARS-CoV-2	Swiss-model
4	cGMP-specific 3',5'-cyclic phosphodiesterase		-7.14	O76074	Pocket1	human	PDB
5	RAC-alpha serine/threonine-protein kinase		-7.09	P31749	Pocket1	human	PDB
6	Dihydroorotate dehydrogenase		-7.03	Q02127	Pocket1	human	PDB
7	ADP ribose phosphatase	Monomer	-7.02	QHD43415.1	Pocket1	SARS-CoV-2	PDB
8	ADP ribose phosphatase	Dimer	-7.02	QHD43415.1	Pocket2	SARS-CoV-2	PDB
9	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-6.84	P45983	Pocket1	human	Swiss-model
10	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-6.71	/	Pocket1	human	PDB
11	Envelope protein	Pentamer	-6.63	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
12	RNA-dependent RNA polymerase	+RNA & +Mg	-6.62	QHD43415.1	Pocket6	SARS-CoV-2	PDB
13	ORF1ab 5325-5925 Helicase	Dimer	-6.58	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
14	Complement Component 3		-6.58	P01024	Pocket15	human	PDB
15	Angiotensin converting enzyme 2		-6.43	P59594	Pocket3	human	PDB
16	Spike protein	Open	-6.43	QHD43416.1	Pocket6	SARS-CoV-2	PDB
17	Non-structural protein 2		-6.42	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
18	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-6.41	P53779	Pocket1	human	PDB
19	Nucleocapsid phosphoprotein	N terminal & Tetramer	-6.34	QHD43423.2	Pocket1	SARS-CoV-2	PDB
20	RAC-beta serine/threonine-protein kinase		-6.32	P31751	Pocket1	human	PDB
21	Spike protein	Open	-6.31	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model
22	Complement Component 5	Dimer	-6.26	P01031	Pocket5	human	PDB
23	Calnexin		-6.25	P27824	Pocket4	human	Swiss-model
24	Complement Component 5	Monomer	-6.25	P01031	Pocket3	human	PDB
25	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-6.21	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
26	Spike protein	Closed	-6.18	QHD43416.1	Pocket2	SARS-CoV-2	PDB
27	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-6.17	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
28	Nucleocapsid phosphoprotein	N terminal	-6.16	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
29	Non-structural protein 4		-6.16	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
30	Transmembrane protease serine 2		-6.15	O15393	Pocket7	human	Robetta
31	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-6.12	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
32	Caveolin-2		-6.11	P51636	Pocket1	human	Robetta
33	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-6.1	P78536	Pocket1	human
34	Papain-like proteinase	Trimer	-6.09	QHD43415.1	Pocket3	SARS-CoV-2	PDB
35	Glycogen synthase kinase-3 beta		-6.07	P49841	Pocket1	human	PDB
36	Disintegrin and metalloproteinase domain-containing protein 17		-6.05	P78536	Pocket1	human	Swiss-model
37	AP2-associated protein kinase 1		-5.97	Q2M2I8	Pocket6	human	PDB
38	Uridylate-specific endoribonuclease	Dimer	-5.95	QHD43415.1	Pocket2	SARS-CoV-2	PDB
39	Eukaryotic initiation factor 4A-I		-5.94	P60842	Pocket4	human	PDB
40	Furin		-5.94	P09958	Pocket1	human	PDB
41	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-5.93	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model
42	Uridylate-specific endoribonuclease	Monomer	-5.93	QHD43415.1	Pocket1	SARS-CoV-2	PDB
43	Calnexin	+Ca	-5.92	P27823	Pocket4	human
44	Heterogeneous nuclear ribonucleoprotein A1		-5.9	P09651	Pocket1	human	PDB
45	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-5.89	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
46	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-5.88	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
47	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-5.87	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
48	Nucleocapsid phosphoprotein	C terminal	-5.84	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
49	Spike protein	Closed	-5.73	QHD43416.1	Pocket6	SARS-CoV-2	Swiss-model
50	Non-structural protein 6		-5.71	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
51	3C-like proteinase	MD	-5.7	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
52	RNA-dependent RNA polymerase		-5.64	QHD43415.1	Pocket20	SARS-CoV-2	PDB
53	3C-like proteinase	Dimer	-5.55	QHD43415.1	Pocket1	SARS-CoV-2	PDB
54	3C-like proteinase	Monomer	-5.48	QHD43415.1	Pocket2	SARS-CoV-2	PDB
55	Cyclophilin A		-5.44	P62937	Pocket1	human	PDB
56	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-5.39	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
57	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-5.36	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
58	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-5.34	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
59	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-5.31	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
60	Non-structural protein 9	Dimer	-5.29	QHD43415.1	Pocket1	SARS-CoV-2	PDB
61	Nucleocapsid phosphoprotein	N terminal & Monomer	-5.29	QHD43423.2	Pocket1	SARS-CoV-2	PDB
62	Spike protein S2 subunit		-5.27	/	Pocket1	SARS-CoV-2	PDB
63	Papain-like protease	Monomer	-5.25	QHD43415.1	Pocket3	SARS-CoV-2	PDB
64	3C-like proteinase	MD	-5.21	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
65	Non-structural protein 9	Monomer	-5.19	QHD43415.1	Pocket2	SARS-CoV-2	PDB
66	3C-like proteinase	MD	-5.16	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
67	3C-like proteinase	MD	-5.14	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
68	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-5.11	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
69	Cathepsin L		-5.08	P07711	Pocket2	human	PDB
70	RAC-gamma serine/threonine-protein kinase		-4.9	Q9Y243	Pocket1	human	PDB
71	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-4.85	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
72	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-4.7	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
73	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-4.66	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
74	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-4.66	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
75	C type lectin domain family 4 member M		-4.48	Q9H2X3	Pocket1	human	PDB
76	Envelope protein	Monomer	-4.42	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
77	ORF7a protein		-3.95	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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