D3Targets-2019-nCoV

D3Docking

Job Title:Nano

Job File:Structure2D_CID_118796900.sdf

Note:
The 'pml' files in the result should be opened inPyMOL2.

Molecular Descriptors:Molecular Weight: 0
Lipid-Water partition: 0
Number of Hydrogen Bond Acceptors:
Number of Hydrogen Bond Donors:
Number of Rotatable Bonds:
Number of Heavy Atoms:
Number of Aliphatic Rings of a Molecular:
Number of Aromatic Rings of a Molecular:
Topological Polar Suface Area: 0
Druglikeness:

Score:export to excel

Rank	Target Full Name	State	ProteinID	Organism	Model Source
1	Transmembrane protease serine 2		O15393	human	Robetta
2	Caveolin-2		P51636	human	Robetta
3	Non-structural protein 2		QHD43415.1	SARS-CoV-2	Robetta
4	Non-structural protein 4		QHD43415.1	SARS-CoV-2	Robetta
5	Non-structural protein 6		QHD43415.1	SARS-CoV-2	Robetta
6	Glycogen synthase kinase-3 beta		P49841	human	PDB
7	Calnexin		P27824	human	Swiss-model
8	Calnexin	+Ca	P27823	human
9	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		P53779	human	PDB
10	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	QHD43415.1	SARS-CoV-2	Swiss-model
11	Angiotensin converting enzyme 2		P59594	human	PDB
12	Heterogeneous nuclear ribonucleoprotein A1		P09651	human	PDB
13	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	QHD43415.1	SARS-CoV-2	Swiss-model
14	C type lectin domain family 4 member M		Q9H2X3	human	PDB
15	ORF7a protein		QHD43421.1	SARS-CoV-2	Swiss-model
16	ORF1ab polyprotein 3860-3942 Non-structural protein 7		QHD43415.1	SARS-CoV-2	Swiss-model
17	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	QHD43415.1	SARS-CoV-2	Swiss-model
18	3C-like proteinase	MD	QHD43415.1	SARS-CoV-2	Swiss-model
19	3C-like proteinase	MD	QHD43415.1	SARS-CoV-2	Swiss-model
20	3C-like proteinase	MD	QHD43415.1	SARS-CoV-2	Swiss-model
21	3C-like proteinase	MD	QHD43415.1	SARS-CoV-2	Swiss-model
22	Complement Component 3		P01024	human	PDB
23	ORF1ab polyprotein 3943-4140 Non-structural protein 8		QHD43415.1	SARS-CoV-2	Swiss-model
24	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		P45983	human	Swiss-model
25	Nucleocapsid phosphoprotein	C terminal	QHD43423.2	SARS-CoV-2	Swiss-model
26	cGMP-specific 3',5'-cyclic phosphodiesterase		O76074	human	PDB
27	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		QHD43415.1	SARS-CoV-2	Swiss-model
28	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		QHD43415.1	SARS-CoV-2	Swiss-model
29	Disintegrin and metalloproteinase domain-containing protein 17		P78536	human	Swiss-model
30	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	P78536	human
31	Envelope protein	Monomer	QHD43418.1	SARS-CoV-2	Swiss-model
32	Nucleocapsid phosphoprotein	N terminal	QHD43423.2	SARS-CoV-2	Swiss-model
33	RAC-gamma serine/threonine-protein kinase		Q9Y243	human	PDB
34	Cathepsin L		P07711	human	PDB
35	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		QHD43415.1	SARS-CoV-2	Swiss-model
36	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	QHD43415.1	SARS-CoV-2	Swiss-model
37	Complement Component 5	Monomer	P01031	human	PDB
38	Complement Component 5	Dimer	P01031	human	PDB
39	RAC-beta serine/threonine-protein kinase		P31751	human	PDB
40	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	QHD43415.1	SARS-CoV-2	Swiss-model
41	Tyrosine-protein kinase ABL2		P42684	human	PDB
42	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		P45984	human	Swiss-model
43	RAC-alpha serine/threonine-protein kinase		P31749	human	PDB
44	Dihydroorotate dehydrogenase		Q02127	human	PDB
45	Cyclophilin A		P62937	human	PDB
46	Furin		P09958	human	PDB
47	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		QHD43415.1	SARS-CoV-2	Swiss-model
48	ORF1ab polyprotein 4254-4392 Non-structural protein 10		QHD43415.1	SARS-CoV-2	Swiss-model
49	3C-like proteinase	Monomer	QHD43415.1	SARS-CoV-2	PDB
50	AP2-associated protein kinase 1		Q2M2I8	human	PDB
51	Envelope protein	Pentamer	QHD43418.1	SARS-CoV-2	Swiss-model
52	Spike protein	Closed	QHD43416.1	SARS-CoV-2	Swiss-model
53	Spike protein	Open	QHD43416.1	SARS-CoV-2	Swiss-model
54	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	QHD43415.1	SARS-CoV-2	Swiss-model
55	Eukaryotic initiation factor 4A-I		P60842	human	PDB
56	Spike protein-heptad repeat 1		QHD43416.1	SARS-CoV-2	Swiss-model
57	ORF1ab polyprotein 5325-5925 Helicase	Monomer	QHD43415.1	SARS-CoV-2	Swiss-model
58	ORF1ab 5325-5925 Helicase	Dimer	QHD43415.1	SARS-CoV-2	Swiss-model
59	Spike protein S2 subunit		/	SARS-CoV-2	PDB
60	RNA-dependent RNA polymerase		QHD43415.1	SARS-CoV-2	PDB
61	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	QHD43415.1	SARS-CoV-2	Swiss-model
62	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		QHD43415.1	SARS-CoV-2	Swiss-model
63	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		/	human	PDB
64	Spike protein	Closed	QHD43416.1	SARS-CoV-2	PDB
65	Spike protein	Open	QHD43416.1	SARS-CoV-2	PDB
66	Nucleocapsid phosphoprotein	N terminal & Monomer	QHD43423.2	SARS-CoV-2	PDB
67	Nucleocapsid phosphoprotein	N terminal & Tetramer	QHD43423.2	SARS-CoV-2	PDB
68	Uridylate-specific endoribonuclease	Monomer	QHD43415.1	SARS-CoV-2	PDB
69	Uridylate-specific endoribonuclease	Dimer	QHD43415.1	SARS-CoV-2	PDB
70	ADP ribose phosphatase	Monomer	QHD43415.1	SARS-CoV-2	PDB
71	ADP ribose phosphatase	Dimer	QHD43415.1	SARS-CoV-2	PDB
72	ORF7a protein		P0DTC7	SARS-CoV-2	PDB
73	Non-structural protein 9	Monomer	QHD43415.1	SARS-CoV-2	PDB
74	Non-structural protein 9	Dimer	QHD43415.1	SARS-CoV-2	PDB
75	Papain-like proteinase	Trimer	QHD43415.1	SARS-CoV-2	PDB
76	Papain-like protease	Monomer	QHD43415.1	SARS-CoV-2	PDB
77	3C-like proteinase	Dimer	QHD43415.1	SARS-CoV-2	PDB
78	Non-structural protein 7 + Non-structural protein 8	Complex	P0DTC1	SARS-CoV-2	PDB
79	Nucleocapsid phosphoprotein	C terminal & Monomer	P0DTC9	SARS-CoV-2	PDB
80	Nucleocapsid phosphoprotein	C terminal & Dimer	P0DTC9	SARS-CoV-2	PDB
81	2'-O-Methyltransferase		P0DTD1	SARS-CoV-2	PDB
82	Non-structural protein 10		P0DTC1	SARS-CoV-2	PDB
83	RNA-dependent RNA polymerase	Only Nsp12 & MD	P0DTD1	SARS-CoV-2	Molecular Dynamics
84	RNA-dependent RNA polymerase	+RNA & +Mg	QHD43415.1	SARS-CoV-2	PDB

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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