D3Targets-2019-nCoV

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2019-nCoV

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D3Docking

Job Title:title_200527025515

Job File:ZINC000003870412.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		-13.32	O76074	Pocket1	human	PDB
2	Dihydroorotate dehydrogenase		-12.57	Q02127	Pocket1	human	PDB
3	ADP ribose phosphatase	Monomer	-12.28	QHD43415.1	Pocket1	SARS-CoV-2	PDB
4	ADP ribose phosphatase	Dimer	-12.24	QHD43415.1	Pocket2	SARS-CoV-2	PDB
5	3C-like proteinase	Dimer	-12.1	QHD43415.1	Pocket2	SARS-CoV-2	PDB
6	Complement Component 5	Dimer	-12.02	P01031	Pocket1	human	PDB
7	RNA-dependent RNA polymerase	+RNA & +Mg	-11.86	QHD43415.1	Pocket1	SARS-CoV-2	PDB
8	Spike protein	Closed	-11.71	QHD43416.1	Pocket2	SARS-CoV-2	PDB
9	RAC-alpha serine/threonine-protein kinase		-11.56	P31749	Pocket1	human	PDB
10	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-11.55	P53779	Pocket1	human	PDB
11	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-11.36	P45984	Pocket1	human	Swiss-model
12	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-11.35	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
13	Caveolin-2		-11.23	P51636	Pocket1	human	Robetta
14	Spike protein	Open	-11.18	QHD43416.1	Pocket2	SARS-CoV-2	PDB
15	Angiotensin converting enzyme 2		-11.15	P59594	Pocket1	human	PDB
16	Complement Component 3		-11.14	P01024	Pocket2	human	PDB
17	Non-structural protein 2		-11.05	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
18	Nucleocapsid phosphoprotein	N terminal	-11.01	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
19	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-10.99	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
20	Eukaryotic initiation factor 4A-I		-10.94	P60842	Pocket2	human	PDB
21	Nucleocapsid phosphoprotein	N terminal & Tetramer	-10.92	QHD43423.2	Pocket1	SARS-CoV-2	PDB
22	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-10.9	P78536	Pocket1	human
23	Disintegrin and metalloproteinase domain-containing protein 17		-10.84	P78536	Pocket1	human	Swiss-model
24	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-10.81	/	Pocket1	human	PDB
25	Non-structural protein 4		-10.8	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
26	Complement Component 5	Monomer	-10.72	P01031	Pocket1	human	PDB
27	Furin		-10.7	P09958	Pocket1	human	PDB
28	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-10.63	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
29	Glycogen synthase kinase-3 beta		-10.61	P49841	Pocket1	human	PDB
30	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-10.57	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
31	ORF1ab 5325-5925 Helicase	Dimer	-10.56	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
32	3C-like proteinase	MD	-10.45	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
33	Heterogeneous nuclear ribonucleoprotein A1		-10.44	P09651	Pocket1	human	PDB
34	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-10.38	P45983	Pocket1	human	Swiss-model
35	Uridylate-specific endoribonuclease	Dimer	-10.36	QHD43415.1	Pocket3	SARS-CoV-2	PDB
36	Uridylate-specific endoribonuclease	Monomer	-10.28	QHD43415.1	Pocket1	SARS-CoV-2	PDB
37	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-10.26	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
38	Papain-like proteinase	Trimer	-10.25	QHD43415.1	Pocket1	SARS-CoV-2	PDB
39	Transmembrane protease serine 2		-10.21	O15393	Pocket1	human	Robetta
40	RNA-dependent RNA polymerase		-10.18	QHD43415.1	Pocket4	SARS-CoV-2	PDB
41	Tyrosine-protein kinase ABL2		-10.16	P42684	Pocket1	human	PDB
42	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-10.14	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
43	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-10.13	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
44	Cathepsin L		-10.09	P07711	Pocket2	human	PDB
45	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-10.02	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
46	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-9.95	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
47	Nucleocapsid phosphoprotein	N terminal & Monomer	-9.91	QHD43423.2	Pocket1	SARS-CoV-2	PDB
48	Spike protein S2 subunit		-9.89	/	Pocket1	SARS-CoV-2	PDB
49	AP2-associated protein kinase 1		-9.86	Q2M2I8	Pocket1	human	PDB
50	RAC-beta serine/threonine-protein kinase		-9.84	P31751	Pocket1	human	PDB
51	Spike protein	Closed	-9.81	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model
52	3C-like proteinase	MD	-9.67	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
53	RAC-gamma serine/threonine-protein kinase		-9.67	Q9Y243	Pocket1	human	PDB
54	3C-like proteinase	MD	-9.63	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
55	3C-like proteinase	MD	-9.51	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
56	Calnexin		-9.36	P27824	Pocket1	human	Swiss-model
57	3C-like proteinase	Monomer	-9.24	QHD43415.1	Pocket1	SARS-CoV-2	PDB
58	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-9.19	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
59	Calnexin	+Ca	-9.09	P27823	Pocket1	human
60	Non-structural protein 6		-9.06	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
61	Nucleocapsid phosphoprotein	C terminal	-8.95	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
62	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-8.93	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
63	Spike protein	Open	-8.89	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model
64	Envelope protein	Pentamer	-8.86	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
65	C type lectin domain family 4 member M		-8.71	Q9H2X3	Pocket1	human	PDB
66	Papain-like protease	Monomer	-8.61	QHD43415.1	Pocket1	SARS-CoV-2	PDB
67	Non-structural protein 9	Dimer	-8.52	QHD43415.1	Pocket5	SARS-CoV-2	PDB
68	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-8.28	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
69	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-8.2	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
70	Spike protein-heptad repeat 1		-8.07	QHD43416.1	Pocket5	SARS-CoV-2	Swiss-model
71	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-7.96	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
72	Non-structural protein 9	Monomer	-7.81	QHD43415.1	Pocket1	SARS-CoV-2	PDB
73	Cyclophilin A		-7.79	P62937	Pocket3	human	PDB
74	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-7.31	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
75	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-7.26	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
76	Envelope protein	Monomer	-6.83	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
77	ORF7a protein		-6.24	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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