D3Targets-2019-nCoV

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2019-nCoV

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D3Docking

Job Title:title_200509105910

Job File:Car2.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	Dihydroorotate dehydrogenase		-7.22	Q02127	Pocket1	human	PDB
2	Tyrosine-protein kinase ABL2		-7.06	P42684	Pocket1	human	PDB
3	cGMP-specific 3',5'-cyclic phosphodiesterase		-7.03	O76074	Pocket1	human	PDB
4	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-7.01	P45984	Pocket1	human	Swiss-model
5	RNA-dependent RNA polymerase	+RNA & +Mg	-6.94	QHD43415.1	Pocket6	SARS-CoV-2	PDB
6	ADP ribose phosphatase	Monomer	-6.82	QHD43415.1	Pocket1	SARS-CoV-2	PDB
7	ADP ribose phosphatase	Dimer	-6.81	QHD43415.1	Pocket2	SARS-CoV-2	PDB
8	Complement Component 3		-6.77	P01024	Pocket3	human	PDB
9	RAC-alpha serine/threonine-protein kinase		-6.66	P31749	Pocket1	human	PDB
10	Nucleocapsid phosphoprotein	N terminal & Tetramer	-6.51	QHD43423.2	Pocket1	SARS-CoV-2	PDB
11	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-6.46	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
12	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-6.44	P45983	Pocket1	human	Swiss-model
13	Spike protein	Open	-6.41	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model
14	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-6.4	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
15	Spike protein	Open	-6.38	QHD43416.1	Pocket10	SARS-CoV-2	PDB
16	Spike protein-heptad repeat 1		-6.31	QHD43416.1	Pocket8	SARS-CoV-2	Swiss-model
17	Non-structural protein 4		-6.24	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
18	Non-structural protein 2		-6.24	QHD43415.1	Pocket2	SARS-CoV-2	Robetta
19	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-6.23	P78536	Pocket1	human
20	Spike protein	Closed	-6.2	QHD43416.1	Pocket2	SARS-CoV-2	PDB
21	Papain-like proteinase	Trimer	-6.2	QHD43415.1	Pocket3	SARS-CoV-2	PDB
22	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-6.19	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
23	Disintegrin and metalloproteinase domain-containing protein 17		-6.18	P78536	Pocket1	human	Swiss-model
24	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-6.16	P53779	Pocket1	human	PDB
25	Spike protein	Closed	-6.12	QHD43416.1	Pocket10	SARS-CoV-2	Swiss-model
26	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-6.09	/	Pocket1	human	PDB
27	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-6.09	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
28	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-6.09	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
29	RAC-beta serine/threonine-protein kinase		-6.09	P31751	Pocket1	human	PDB
30	Heterogeneous nuclear ribonucleoprotein A1		-6.09	P09651	Pocket2	human	PDB
31	ORF1ab 5325-5925 Helicase	Dimer	-6.08	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model
32	Glycogen synthase kinase-3 beta		-6.07	P49841	Pocket1	human	PDB
33	Nucleocapsid phosphoprotein	N terminal	-6.05	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
34	3C-like proteinase	Monomer	-6.02	QHD43415.1	Pocket2	SARS-CoV-2	PDB
35	Complement Component 5	Monomer	-5.96	P01031	Pocket3	human	PDB
36	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-5.95	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
37	Complement Component 5	Dimer	-5.91	P01031	Pocket5	human	PDB
38	RNA-dependent RNA polymerase		-5.91	QHD43415.1	Pocket20	SARS-CoV-2	PDB
39	Envelope protein	Pentamer	-5.89	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
40	Angiotensin converting enzyme 2		-5.89	P59594	Pocket3	human	PDB
41	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-5.87	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model
42	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-5.87	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model
43	Caveolin-2		-5.86	P51636	Pocket1	human	Robetta
44	Furin		-5.85	P09958	Pocket1	human	PDB
45	AP2-associated protein kinase 1		-5.83	Q2M2I8	Pocket1	human	PDB
46	Calnexin		-5.81	P27824	Pocket4	human	Swiss-model
47	Calnexin	+Ca	-5.81	P27823	Pocket4	human
48	Uridylate-specific endoribonuclease	Monomer	-5.77	QHD43415.1	Pocket1	SARS-CoV-2	PDB
49	Uridylate-specific endoribonuclease	Dimer	-5.69	QHD43415.1	Pocket2	SARS-CoV-2	PDB
50	Eukaryotic initiation factor 4A-I		-5.67	P60842	Pocket3	human	PDB
51	3C-like proteinase	MD	-5.66	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
52	Nucleocapsid phosphoprotein	C terminal	-5.56	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
53	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-5.55	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
54	3C-like proteinase	MD	-5.53	QHD43415.1	Pocket5	SARS-CoV-2	Swiss-model
55	Non-structural protein 6		-5.5	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
56	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-5.44	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
57	Cyclophilin A		-5.44	P62937	Pocket1	human	PDB
58	Non-structural protein 9	Dimer	-5.41	QHD43415.1	Pocket1	SARS-CoV-2	PDB
59	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-5.41	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
60	3C-like proteinase	Dimer	-5.4	QHD43415.1	Pocket2	SARS-CoV-2	PDB
61	Spike protein S2 subunit		-5.39	/	Pocket2	SARS-CoV-2	PDB
62	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-5.39	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
63	Transmembrane protease serine 2		-5.38	O15393	Pocket1	human	Robetta
64	Papain-like protease	Monomer	-5.34	QHD43415.1	Pocket5	SARS-CoV-2	PDB
65	Non-structural protein 9	Monomer	-5.34	QHD43415.1	Pocket1	SARS-CoV-2	PDB
66	RAC-gamma serine/threonine-protein kinase		-5.18	Q9Y243	Pocket1	human	PDB
67	Nucleocapsid phosphoprotein	N terminal & Monomer	-5.16	QHD43423.2	Pocket3	SARS-CoV-2	PDB
68	Cathepsin L		-5.14	P07711	Pocket2	human	PDB
69	3C-like proteinase	MD	-5.06	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
70	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-5.02	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
71	3C-like proteinase	MD	-4.92	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
72	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-4.85	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
73	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-4.85	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
74	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-4.8	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
75	Envelope protein	Monomer	-4.31	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
76	C type lectin domain family 4 member M		-4.22	Q9H2X3	Pocket1	human	PDB
77	ORF7a protein		-3.8	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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