D3Targets-2019-nCoV

D3Docking

D3Similarity

D3AI-CoV

D3Pockets

D3AI-Spike

CoViProteins

2019-nCoV

CoViLigands

D3Docking

Job Title:hyperforin_200325094739

Job File:Conformer3D_hyperforin.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	Spike protein	Closed	-9.46	QHD43416.1	Pocket1	SARS-CoV-2	PDB
2	RAC-alpha serine/threonine-protein kinase		-9.18	P31749	Pocket1	human	PDB
3	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-9.01	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
4	ORF1ab 5325-5925 Helicase	Dimer	-8.81	QHD43415.1	Pocket5	SARS-CoV-2	Swiss-model
5	Angiotensin converting enzyme 2		-8.76	P59594	Pocket1	human	PDB
6	ADP ribose phosphatase	Dimer	-8.64	QHD43415.1	Pocket2	SARS-CoV-2	PDB
7	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-8.57	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
8	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-8.57	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
9	ADP ribose phosphatase	Monomer	-8.57	QHD43415.1	Pocket1	SARS-CoV-2	PDB
10	Transmembrane protease serine 2		-8.52	O15393	Pocket1	human	Robetta
11	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-8.49	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
12	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-8.43	/	Pocket1	human	PDB
13	RAC-beta serine/threonine-protein kinase		-8.25	P31751	Pocket1	human	PDB
14	Envelope protein	Pentamer	-8.24	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
15	Nucleocapsid phosphoprotein	C terminal	-8.22	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
16	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-8.16	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
17	Spike protein	Open	-8.12	QHD43416.1	Pocket2	SARS-CoV-2	PDB
18	Non-structural protein 2		-7.99	QHD43415.1	Pocket2	SARS-CoV-2	Robetta
19	Nucleocapsid phosphoprotein	N terminal	-7.97	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
20	Non-structural protein 4		-7.95	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
21	Spike protein S2 subunit		-7.94	/	Pocket1	SARS-CoV-2	PDB
22	cGMP-specific 3',5'-cyclic phosphodiesterase		-7.83	O76074	Pocket5	human	PDB
23	Caveolin-2		-7.78	P51636	Pocket1	human	Robetta
24	Heterogeneous nuclear ribonucleoprotein A1		-7.75	P09651	Pocket2	human	PDB
25	3C-like proteinase	Dimer	-7.68	QHD43415.1	Pocket1	SARS-CoV-2	PDB
26	Tyrosine-protein kinase ABL2		-7.53	P42684	Pocket2	human	PDB
27	Spike protein	Closed	-7.52	QHD43416.1	Pocket9	SARS-CoV-2	Swiss-model
28	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-7.44	P78536	Pocket2	human
29	Uridylate-specific endoribonuclease	Dimer	-7.42	QHD43415.1	Pocket1	SARS-CoV-2	PDB
30	Nucleocapsid phosphoprotein	N terminal & Tetramer	-7.34	QHD43423.2	Pocket1	SARS-CoV-2	PDB
31	Eukaryotic initiation factor 4A-I		-7.33	P60842	Pocket1	human	PDB
32	Uridylate-specific endoribonuclease	Monomer	-7.33	QHD43415.1	Pocket2	SARS-CoV-2	PDB
33	Disintegrin and metalloproteinase domain-containing protein 17		-7.3	P78536	Pocket2	human	Swiss-model
34	Non-structural protein 6		-7.29	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
35	3C-like proteinase	Monomer	-7.23	QHD43415.1	Pocket1	SARS-CoV-2	PDB
36	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-7.2	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
37	3C-like proteinase	MD	-7.15	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
38	Spike protein	Open	-7.13	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model
39	3C-like proteinase	MD	-7.09	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
40	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-7.04	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
41	Glycogen synthase kinase-3 beta		-6.99	P49841	Pocket1	human	PDB
42	3C-like proteinase	MD	-6.99	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
43	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-6.99	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model
44	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-6.94	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
45	Calnexin		-6.9	P27824	Pocket4	human	Swiss-model
46	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-6.89	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
47	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-6.87	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
48	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-6.87	P45983	Pocket4	human	Swiss-model
49	AP2-associated protein kinase 1		-6.87	Q2M2I8	Pocket5	human	PDB
50	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-6.85	P53779	Pocket1	human	PDB
51	Furin		-6.82	P09958	Pocket2	human	PDB
52	3C-like proteinase	MD	-6.79	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
53	Cathepsin L		-6.77	P07711	Pocket2	human	PDB
54	Non-structural protein 9	Dimer	-6.77	QHD43415.1	Pocket1	SARS-CoV-2	PDB
55	Calnexin	+Ca	-6.6	P27823	Pocket4	human
56	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-6.57	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
57	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-6.55	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
58	RAC-gamma serine/threonine-protein kinase		-6.54	Q9Y243	Pocket4	human	PDB
59	Spike protein-heptad repeat 1		-6.52	QHD43416.1	Pocket3	SARS-CoV-2	Swiss-model
60	Cyclophilin A		-6.48	P62937	Pocket1	human	PDB
61	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-6.42	P45984	Pocket2	human	Swiss-model
62	Dihydroorotate dehydrogenase		-6.35	Q02127	Pocket1	human	PDB
63	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-6.31	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
64	Nucleocapsid phosphoprotein	N terminal & Monomer	-6.26	QHD43423.2	Pocket3	SARS-CoV-2	PDB
65	C type lectin domain family 4 member M		-6.12	Q9H2X3	Pocket1	human	PDB
66	Envelope protein	Monomer	-5.97	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
67	Non-structural protein 9	Monomer	-5.96	QHD43415.1	Pocket1	SARS-CoV-2	PDB
68	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-5.9	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
69	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-5.44	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
70	ORF7a protein		-4.6	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).

This site has been visited 4537982 times since Feb 2020.

Menu

D3Docking

D3Similarity

D3AI-CoV

D3Pockets

D3AI-Spike

CoViProteins

CoViLigands

D3Docking