D3Targets-2019-nCoV

D3Docking

D3Similarity

D3AI-CoV

D3Pockets

D3AI-Spike

CoViProteins

2019-nCoV

CoViLigands

D3Docking

Job Title:title_200324170049

Job File:test.mol2

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		-10.84	Q02127	Pocket1	human	PDB
2	RAC-alpha serine/threonine-protein kinase		-9.96	P31749	Pocket1	human	PDB
3	cGMP-specific 3',5'-cyclic phosphodiesterase		-9.78	O76074	Pocket1	human	PDB
4	Non-structural protein 2		-9.48	QHD43415.1	Pocket4	SARS-CoV-2	Robetta
5	ADP ribose phosphatase	Monomer	-9.45	QHD43415.1	Pocket1	SARS-CoV-2	PDB
6	Eukaryotic initiation factor 4A-I		-9.45	P60842	Pocket2	human	PDB
7	ADP ribose phosphatase	Dimer	-9.42	QHD43415.1	Pocket2	SARS-CoV-2	PDB
8	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-9.26	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
9	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-9.18	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
10	Nucleocapsid phosphoprotein	N terminal	-9	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
11	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-8.97	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
12	Spike protein	Closed	-8.87	QHD43416.1	Pocket17	SARS-CoV-2	PDB
13	Caveolin-2		-8.86	P51636	Pocket1	human	Robetta
14	Non-structural protein 4		-8.73	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
15	Spike protein	Open	-8.71	QHD43416.1	Pocket1	SARS-CoV-2	PDB
16	ORF1ab 5325-5925 Helicase	Dimer	-8.66	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model
17	Furin		-8.62	P09958	Pocket1	human	PDB
18	Disintegrin and metalloproteinase domain-containing protein 17		-8.5	P78536	Pocket1	human	Swiss-model
19	Glycogen synthase kinase-3 beta		-8.5	P49841	Pocket1	human	PDB
20	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-8.4	P45983	Pocket1	human	Swiss-model
21	Uridylate-specific endoribonuclease	Monomer	-8.4	QHD43415.1	Pocket1	SARS-CoV-2	PDB
22	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-8.39	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
23	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-8.34	P53779	Pocket1	human	PDB
24	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-8.33	P78536	Pocket1	human
25	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-8.33	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
26	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-8.31	P45984	Pocket1	human	Swiss-model
27	Uridylate-specific endoribonuclease	Dimer	-8.31	QHD43415.1	Pocket2	SARS-CoV-2	PDB
28	3C-like proteinase	MD	-8.3	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
29	Heterogeneous nuclear ribonucleoprotein A1		-8.28	P09651	Pocket1	human	PDB
30	RAC-beta serine/threonine-protein kinase		-8.23	P31751	Pocket1	human	PDB
31	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-8.21	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model
32	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-8.21	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model
33	Transmembrane protease serine 2		-8.15	O15393	Pocket2	human	Robetta
34	Envelope protein	Pentamer	-8.06	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
35	3C-like proteinase	MD	-8.01	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
36	Spike protein S2 subunit		-7.99	/	Pocket1	SARS-CoV-2	PDB
37	Spike protein	Open	-7.96	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model
38	3C-like proteinase	MD	-7.89	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
39	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-7.87	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
40	3C-like proteinase	Dimer	-7.87	QHD43415.1	Pocket1	SARS-CoV-2	PDB
41	Nucleocapsid phosphoprotein	N terminal & Tetramer	-7.84	QHD43423.2	Pocket1	SARS-CoV-2	PDB
42	Angiotensin converting enzyme 2		-7.83	P59594	Pocket1	human	PDB
43	Spike protein	Closed	-7.72	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model
44	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-7.7	/	Pocket1	human	PDB
45	Tyrosine-protein kinase ABL2		-7.69	P42684	Pocket1	human	PDB
46	Non-structural protein 6		-7.63	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
47	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-7.59	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model
48	3C-like proteinase	Monomer	-7.41	QHD43415.1	Pocket5	SARS-CoV-2	PDB
49	Cyclophilin A		-7.4	P62937	Pocket1	human	PDB
50	RAC-gamma serine/threonine-protein kinase		-7.4	Q9Y243	Pocket1	human	PDB
51	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-7.39	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
52	3C-like proteinase	MD	-7.37	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
53	AP2-associated protein kinase 1		-7.28	Q2M2I8	Pocket8	human	PDB
54	Calnexin		-7.28	P27824	Pocket4	human	Swiss-model
55	Cathepsin L		-7.26	P07711	Pocket2	human	PDB
56	Spike protein-heptad repeat 1		-7.23	QHD43416.1	Pocket9	SARS-CoV-2	Swiss-model
57	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-7.2	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
58	Calnexin	+Ca	-7.05	P27823	Pocket4	human
59	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-7.01	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
60	Nucleocapsid phosphoprotein	C terminal	-6.98	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
61	Non-structural protein 9	Dimer	-6.85	QHD43415.1	Pocket2	SARS-CoV-2	PDB
62	Nucleocapsid phosphoprotein	N terminal & Monomer	-6.71	QHD43423.2	Pocket1	SARS-CoV-2	PDB
63	Non-structural protein 9	Monomer	-6.53	QHD43415.1	Pocket1	SARS-CoV-2	PDB
64	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-6.52	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
65	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-6.41	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
66	ORF7a protein		-6.41	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model
67	C type lectin domain family 4 member M		-6.34	Q9H2X3	Pocket1	human	PDB
68	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-6.19	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
69	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-6.14	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
70	Envelope protein	Monomer	-5.89	QHD43418.1	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).

This site has been visited 4426356 times since Feb 2020.

Menu

D3Docking

D3Similarity

D3AI-CoV

D3Pockets

D3AI-Spike

CoViProteins

CoViLigands

D3Docking