D3Targets-2019-nCoV

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2019-nCoV

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Job Title:Quercetin

Job File:Conformer3D_CID_5280343.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		-11.89	O76074	Pocket1	human	PDB
2	Dihydroorotate dehydrogenase		-11.23	Q02127	Pocket1	human	PDB
3	RNA-dependent RNA polymerase	+RNA & +Mg	-11.23	QHD43415.1	Pocket6	SARS-CoV-2	PDB
4	RAC-alpha serine/threonine-protein kinase		-10.96	P31749	Pocket1	human	PDB
5	Non-structural protein 4		-10.64	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
6	Tyrosine-protein kinase ABL2		-10.59	P42684	Pocket1	human	PDB
7	Spike protein	Closed	-10.31	QHD43416.1	Pocket1	SARS-CoV-2	PDB
8	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-10.28	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
9	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-10.2	P45984	Pocket1	human	Swiss-model
10	Spike protein	Open	-10.18	QHD43416.1	Pocket1	SARS-CoV-2	PDB
11	Complement Component 5	Dimer	-9.98	P01031	Pocket1	human	PDB
12	Complement Component 5	Monomer	-9.97	P01031	Pocket1	human	PDB
13	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-9.94	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
14	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-9.83	P78536	Pocket1	human
15	RAC-beta serine/threonine-protein kinase		-9.83	P31751	Pocket1	human	PDB
16	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-9.8	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
17	ADP ribose phosphatase	Monomer	-9.78	QHD43415.1	Pocket1	SARS-CoV-2	PDB
18	Disintegrin and metalloproteinase domain-containing protein 17		-9.76	P78536	Pocket1	human	Swiss-model
19	Non-structural protein 2		-9.68	QHD43415.1	Pocket4	SARS-CoV-2	Robetta
20	Eukaryotic initiation factor 4A-I		-9.68	P60842	Pocket2	human	PDB
21	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-9.66	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
22	Caveolin-2		-9.64	P51636	Pocket1	human	Robetta
23	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-9.59	P45983	Pocket1	human	Swiss-model
24	Papain-like proteinase	Trimer	-9.58	QHD43415.1	Pocket1	SARS-CoV-2	PDB
25	ADP ribose phosphatase	Dimer	-9.46	QHD43415.1	Pocket3	SARS-CoV-2	PDB
26	Glycogen synthase kinase-3 beta		-9.37	P49841	Pocket1	human	PDB
27	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-9.34	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
28	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-9.34	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
29	AP2-associated protein kinase 1		-9.32	Q2M2I8	Pocket1	human	PDB
30	Nucleocapsid phosphoprotein	N terminal	-9.32	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
31	ORF1ab 5325-5925 Helicase	Dimer	-9.31	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
32	Uridylate-specific endoribonuclease	Dimer	-9.25	QHD43415.1	Pocket3	SARS-CoV-2	PDB
33	Angiotensin converting enzyme 2		-9.24	P59594	Pocket1	human	PDB
34	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-9.24	P53779	Pocket1	human	PDB
35	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-9.23	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
36	Uridylate-specific endoribonuclease	Monomer	-9.17	QHD43415.1	Pocket1	SARS-CoV-2	PDB
37	Heterogeneous nuclear ribonucleoprotein A1		-9.13	P09651	Pocket1	human	PDB
38	3C-like proteinase	MD	-9.12	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
39	Nucleocapsid phosphoprotein	N terminal & Tetramer	-9.1	QHD43423.2	Pocket2	SARS-CoV-2	PDB
40	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-9.09	/	Pocket1	human	PDB
41	3C-like proteinase	Dimer	-9.06	QHD43415.1	Pocket1	SARS-CoV-2	PDB
42	Transmembrane protease serine 2		-8.97	O15393	Pocket4	human	Robetta
43	Spike protein	Closed	-8.94	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model
44	Complement Component 3		-8.94	P01024	Pocket1	human	PDB
45	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-8.9	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
46	Calnexin		-8.8	P27824	Pocket4	human	Swiss-model
47	3C-like proteinase	MD	-8.78	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
48	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-8.72	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
49	Spike protein S2 subunit		-8.71	/	Pocket1	SARS-CoV-2	PDB
50	Nucleocapsid phosphoprotein	N terminal & Monomer	-8.7	QHD43423.2	Pocket1	SARS-CoV-2	PDB
51	Furin		-8.64	P09958	Pocket1	human	PDB
52	RNA-dependent RNA polymerase		-8.61	QHD43415.1	Pocket2	SARS-CoV-2	PDB
53	Cathepsin L		-8.61	P07711	Pocket2	human	PDB
54	3C-like proteinase	Monomer	-8.51	QHD43415.1	Pocket5	SARS-CoV-2	PDB
55	Spike protein	Open	-8.47	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model
56	Envelope protein	Pentamer	-8.41	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
57	3C-like proteinase	MD	-8.39	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
58	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-8.33	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model
59	RAC-gamma serine/threonine-protein kinase		-8.23	Q9Y243	Pocket1	human	PDB
60	Calnexin	+Ca	-8.08	P27823	Pocket4	human
61	3C-like proteinase	MD	-8.05	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
62	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-8.04	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
63	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-8.04	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
64	Cyclophilin A		-7.93	P62937	Pocket1	human	PDB
65	Non-structural protein 6		-7.91	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
66	Papain-like protease	Monomer	-7.87	QHD43415.1	Pocket7	SARS-CoV-2	PDB
67	Spike protein-heptad repeat 1		-7.83	QHD43416.1	Pocket3	SARS-CoV-2	Swiss-model
68	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-7.8	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
69	Nucleocapsid phosphoprotein	C terminal	-7.76	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
70	Non-structural protein 9	Dimer	-7.69	QHD43415.1	Pocket1	SARS-CoV-2	PDB
71	C type lectin domain family 4 member M		-7.68	Q9H2X3	Pocket2	human	PDB
72	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-7.5	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
73	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-7.3	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
74	Non-structural protein 9	Monomer	-7.29	QHD43415.1	Pocket1	SARS-CoV-2	PDB
75	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-7.18	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
76	Envelope protein	Monomer	-6.35	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
77	ORF7a protein		-6.15	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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