D3Targets-2019-nCoV

D3Docking

Job Title:3INHIB....3

Job File:boceprevir1.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	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	ADP ribose phosphatase	Monomer	-9.59	QHD43415.1	Pocket1	SARS-CoV-2	PDB	3
2	Caveolin-2		-9.4	P51636	Pocket1	human	Robetta	5
3	3C-like proteinase	MD	-9.12	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
4	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-8.78	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
5	3C-like proteinase	Dimer	-8.72	QHD43415.1	Pocket2	SARS-CoV-2	PDB	3
6	Papain-like proteinase	Trimer	-8.56	QHD43415.1	Pocket1	SARS-CoV-2	PDB	7
7	Complement Component 5	Monomer	-8.47	P01031	Pocket1	human	PDB	9
8	RNA-dependent RNA polymerase	Only Nsp12 & MD	-8.44	P0DTD1	Pocket2	SARS-CoV-2	Molecular Dynamics	3
9	Non-structural protein 6		-8.41	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	2
10	Nucleocapsid phosphoprotein	N terminal & Tetramer	-8.39	QHD43423.2	Pocket1	SARS-CoV-2	PDB	8
11	RNA-dependent RNA polymerase		-8.35	QHD43415.1	Pocket4	SARS-CoV-2	PDB	3
12	Tyrosine-protein kinase ABL2		-8.34	P42684	Pocket1	human	PDB	14
13	Glycogen synthase kinase-3 beta		-8.33	P49841	Pocket1	human	PDB	9
14	RAC-beta serine/threonine-protein kinase		-8.31	P31751	Pocket1	human	PDB	7
15	Nucleocapsid phosphoprotein	N terminal	-8.19	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	16
16	Uridylate-specific endoribonuclease	Dimer	-8.13	QHD43415.1	Pocket2	SARS-CoV-2	PDB	9
17	Angiotensin converting enzyme 2		-8.09	P59594	Pocket1	human	PDB	9
18	ORF1ab 5325-5925 Helicase	Dimer	-8.03	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	17
19	Non-structural protein 4		-8.01	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	17
20	Nucleocapsid phosphoprotein	C terminal	-7.94	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	6
21	2'-O-Methyltransferase		-7.92	P0DTD1	Pocket1	SARS-CoV-2	PDB	5
22	Complement Component 5	Dimer	-7.86	P01031	Pocket5	human	PDB	5
23	3C-like proteinase	MD	-7.85	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
24	Elongation factor 1-alpha 1		-7.73	P68104	Pocket1	human	PDB	19
25	Furin		-7.7	P09958	Pocket1	human	PDB	12
26	Spike protein	Open	-7.61	QHD43416.1	Pocket6	SARS-CoV-2	Swiss-model	2
27	Nonstructural protein NS8	Dimer	-7.6	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	17
28	Eukaryotic initiation factor 4A-I		-7.51	P60842	Pocket2	human	PDB	29
29	3C-like proteinase	MD	-7.42	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	7
30	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-7.41	P53779	Pocket1	human	PDB	21
31	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-7.36	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	1
32	Heat shock protein 90		-7.36	P07900	Pocket3	human	PDB	16
33	AP2-associated protein kinase 1		-7.35	Q2M2I8	Pocket4	human	PDB	3
34	C type lectin domain family 4 member M		-7.34	Q9H2X3	Pocket1	human	PDB	2
35	Disintegrin and metalloproteinase domain-containing protein 17		-7.33	P78536	Pocket1	human	Swiss-model	18
36	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-7.27	P78536	Pocket1	human		20
37	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-7.23	P45984	Pocket1	human	Swiss-model	36
38	3C-like proteinase	MD	-7.17	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	10
39	Nonstructural protein NS8	Monomer	-7.13	A0A6C0N6C6	Pocket2	SARS-CoV-2	PDB	16
40	Envelope protein	Pentamer	-7.09	P0DTC4	Pocket1	SARS-CoV-2	PDB	34
41	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-7.05	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	8
42	Sigma-1 receptor		-7.04	Q99720	Pocket1	human	PDB	11
43	Non-structural protein 7 + Non-structural protein 8	Complex	-6.89	P0DTC1	Pocket1	SARS-CoV-2	PDB	16
44	Nucleocapsid phosphoprotein	C terminal & Dimer	-6.63	P0DTC9	Pocket1	SARS-CoV-2	PDB	23
45	Calnexin	+Ca	-6.46	P27823	Pocket2	human		4
46	Non-structural protein 9	Dimer	-6.26	QHD43415.1	Pocket2	SARS-CoV-2	PDB	24
47	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-5.71	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	24
48	Transmembrane protease serine 2		0	O15393		human	Robetta
49	Non-structural protein 2		0	QHD43415.1		SARS-CoV-2	Robetta
50	Calnexin		0	P27824		human	Swiss-model
51	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	0	QHD43415.1		SARS-CoV-2	Swiss-model
52	Heterogeneous nuclear ribonucleoprotein A1		0	P09651		human	PDB
53	ORF7a protein		0	QHD43421.1		SARS-CoV-2	Swiss-model
54	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	0	QHD43415.1		SARS-CoV-2	Swiss-model
55	Complement Component 3		0	P01024		human	PDB
56	ORF1ab polyprotein 3943-4140 Non-structural protein 8		0	QHD43415.1		SARS-CoV-2	Swiss-model
57	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		0	P45983		human	Swiss-model
58	cGMP-specific 3',5'-cyclic phosphodiesterase		0	O76074		human	PDB
59	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		0	QHD43415.1		SARS-CoV-2	Swiss-model
60	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		0	QHD43415.1		SARS-CoV-2	Swiss-model
61	Envelope protein	Monomer	0	QHD43418.1		SARS-CoV-2	Swiss-model
62	RAC-gamma serine/threonine-protein kinase		0	Q9Y243		human	PDB
63	Cathepsin L		0	P07711		human	PDB
64	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		0	QHD43415.1		SARS-CoV-2	Swiss-model
65	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	0	QHD43415.1		SARS-CoV-2	Swiss-model
66	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	0	QHD43415.1		SARS-CoV-2	Swiss-model
67	RAC-alpha serine/threonine-protein kinase		0	P31749		human	PDB
68	Basigin		0	P35613		human	PDB
69	Dihydroorotate dehydrogenase		0	Q02127		human	PDB
70	Cyclophilin A		0	P62937		human	PDB
71	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		0	QHD43415.1		SARS-CoV-2	Swiss-model
72	3C-like proteinase	Monomer	0	QHD43415.1		SARS-CoV-2	PDB
73	Tyrosine-protein kinase receptor UFO		0	P30530		human	PDB
74	Envelope protein	Pentamer	0	QHD43418.1		SARS-CoV-2	Swiss-model
75	Spike protein	Closed	0	QHD43416.1		SARS-CoV-2	Swiss-model
76	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	0	QHD43415.1		SARS-CoV-2	Swiss-model
77	Spike protein-heptad repeat 1		0	QHD43416.1		SARS-CoV-2	Swiss-model
78	ORF1ab polyprotein 5325-5925 Helicase	Monomer	0	QHD43415.1		SARS-CoV-2	Swiss-model
79	Spike protein S2 subunit		0	/		SARS-CoV-2	PDB
80	Guanylate kinase		0	Q16774		human	PDB
81	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		0	QHD43415.1		SARS-CoV-2	Swiss-model
82	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		0	/		human	PDB
83	Spike protein	Closed	0	QHD43416.1		SARS-CoV-2	PDB
84	Spike protein	Open	0	QHD43416.1		SARS-CoV-2	PDB
85	Nucleocapsid phosphoprotein	N terminal & Monomer	0	QHD43423.2		SARS-CoV-2	PDB
86	Uridylate-specific endoribonuclease	Monomer	0	QHD43415.1		SARS-CoV-2	PDB
87	ADP ribose phosphatase	Dimer	0	QHD43415.1		SARS-CoV-2	PDB
88	ORF7a protein		0	P0DTC7		SARS-CoV-2	PDB
89	Non-structural protein 9	Monomer	0	QHD43415.1		SARS-CoV-2	PDB
90	Papain-like protease	Monomer	0	QHD43415.1		SARS-CoV-2	PDB
91	Nucleocapsid phosphoprotein	C terminal & Monomer	0	P0DTC9		SARS-CoV-2	PDB
92	Non-structural protein 10		0	P0DTC1		SARS-CoV-2	PDB
93	RNA-dependent RNA polymerase	+RNA & +Mg	0	QHD43415.1		SARS-CoV-2	PDB
94	1-phosphatidylinositol 3-phosphate 5-kinase		0	Q9Y2I7		human	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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