D3Targets-2019-nCoV

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2019-nCoV

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D3Docking

Job Title:6966

Job File:CHEMBL66966.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		-10.66	O76074	Pocket1	human	PDB
2	Dihydroorotate dehydrogenase		-10.47	Q02127	Pocket1	human	PDB
3	ADP ribose phosphatase	Monomer	-10.17	QHD43415.1	Pocket1	SARS-CoV-2	PDB
4	ADP ribose phosphatase	Dimer	-10.15	QHD43415.1	Pocket2	SARS-CoV-2	PDB
5	RAC-alpha serine/threonine-protein kinase		-10.14	P31749	Pocket1	human	PDB
6	Tyrosine-protein kinase ABL2		-10.08	P42684	Pocket1	human	PDB
7	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-9.99	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
8	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-9.94	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
9	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-9.9	P45984	Pocket1	human	Swiss-model
10	Caveolin-2		-9.57	P51636	Pocket1	human	Robetta
11	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-9.47	P53779	Pocket1	human	PDB
12	Eukaryotic initiation factor 4A-I		-9.42	P60842	Pocket2	human	PDB
13	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-9.28	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
14	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-9.28	P78536	Pocket1	human
15	Spike protein	Closed	-9.25	QHD43416.1	Pocket2	SARS-CoV-2	PDB
16	Nucleocapsid phosphoprotein	N terminal & Tetramer	-9.24	QHD43423.2	Pocket2	SARS-CoV-2	PDB
17	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-9.22	P45983	Pocket1	human	Swiss-model
18	Spike protein	Open	-9.18	QHD43416.1	Pocket2	SARS-CoV-2	PDB
19	Non-structural protein 4		-9.18	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
20	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-9.14	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
21	Disintegrin and metalloproteinase domain-containing protein 17		-9.1	P78536	Pocket1	human	Swiss-model
22	Non-structural protein 2		-8.97	QHD43415.1	Pocket2	SARS-CoV-2	Robetta
23	3C-like proteinase	Dimer	-8.95	QHD43415.1	Pocket2	SARS-CoV-2	PDB
24	Nucleocapsid phosphoprotein	N terminal	-8.85	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
25	RAC-beta serine/threonine-protein kinase		-8.83	P31751	Pocket1	human	PDB
26	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-8.81	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
27	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-8.76	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
28	Uridylate-specific endoribonuclease	Dimer	-8.75	QHD43415.1	Pocket3	SARS-CoV-2	PDB
29	Transmembrane protease serine 2		-8.73	O15393	Pocket2	human	Robetta
30	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-8.7	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
31	Uridylate-specific endoribonuclease	Monomer	-8.66	QHD43415.1	Pocket1	SARS-CoV-2	PDB
32	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-8.54	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
33	Angiotensin converting enzyme 2		-8.53	P59594	Pocket1	human	PDB
34	ORF1ab 5325-5925 Helicase	Dimer	-8.46	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
35	3C-like proteinase	Monomer	-8.42	QHD43415.1	Pocket2	SARS-CoV-2	PDB
36	Envelope protein	Pentamer	-8.41	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
37	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-8.37	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
38	Glycogen synthase kinase-3 beta		-8.36	P49841	Pocket1	human	PDB
39	Spike protein	Open	-8.36	QHD43416.1	Pocket5	SARS-CoV-2	Swiss-model
40	AP2-associated protein kinase 1		-8.28	Q2M2I8	Pocket1	human	PDB
41	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-8.28	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
42	Heterogeneous nuclear ribonucleoprotein A1		-8.23	P09651	Pocket1	human	PDB
43	3C-like proteinase	MD	-8.15	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
44	Furin		-8.14	P09958	Pocket1	human	PDB
45	Nucleocapsid phosphoprotein	N terminal & Monomer	-7.9	QHD43423.2	Pocket1	SARS-CoV-2	PDB
46	3C-like proteinase	MD	-7.81	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
47	Non-structural protein 9	Dimer	-7.79	QHD43415.1	Pocket3	SARS-CoV-2	PDB
48	Spike protein	Closed	-7.78	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model
49	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-7.74	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
50	3C-like proteinase	MD	-7.73	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
51	Non-structural protein 9	Monomer	-7.69	QHD43415.1	Pocket1	SARS-CoV-2	PDB
52	Spike protein S2 subunit		-7.62	/	Pocket1	SARS-CoV-2	PDB
53	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-7.6	/	Pocket1	human	PDB
54	Calnexin		-7.57	P27824	Pocket4	human	Swiss-model
55	RAC-gamma serine/threonine-protein kinase		-7.54	Q9Y243	Pocket1	human	PDB
56	Nucleocapsid phosphoprotein	C terminal	-7.54	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
57	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-7.53	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
58	Non-structural protein 6		-7.52	QHD43415.1	Pocket3	SARS-CoV-2	Robetta
59	Cyclophilin A		-7.48	P62937	Pocket1	human	PDB
60	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-7.47	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
61	Cathepsin L		-7.46	P07711	Pocket2	human	PDB
62	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-7.23	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
63	Spike protein-heptad repeat 1		-7.19	QHD43416.1	Pocket12	SARS-CoV-2	Swiss-model
64	Calnexin	+Ca	-7.11	P27823	Pocket1	human
65	3C-like proteinase	MD	-7.09	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
66	C type lectin domain family 4 member M		-6.86	Q9H2X3	Pocket1	human	PDB
67	ORF7a protein		-6.38	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model
68	Envelope protein	Monomer	-6.37	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
69	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-6.37	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
70	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-6.34	QHD43415.1	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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