D3Targets-2019-nCoV

D3Docking

Job Title:title_200703220627

Job File:Structure2D_CID_14564503.sdf

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

Molecular Descriptors:Molecular Weight: 1236.61
Lipid-Water partition: -3.57
Number of Hydrogen Bond Acceptors: 27
Number of Hydrogen Bond Donors: 16
Number of Rotatable Bonds: 14
Number of Heavy Atoms: 86
Number of Aliphatic Rings of a Molecular: 10
Number of Aromatic Rings of a Molecular: 0
Topological Polar Suface Area: 433.05
Druglikeness: Maybe bad

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	RNA-dependent RNA polymerase	+RNA & +Mg	-15.31	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
2	Complement Component 5	Dimer	-13.82	P01031	Pocket1	human	PDB	1
3	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-13.74	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
4	Spike protein	Closed	-13.16	QHD43416.1	Pocket1	SARS-CoV-2	PDB	1
5	Angiotensin converting enzyme 2		-12.97	P59594	Pocket1	human	PDB	1
6	Transmembrane protease serine 2		-12.96	O15393	Pocket1	human	Robetta	1
7	Complement Component 5	Monomer	-12.92	P01031	Pocket1	human	PDB	1
8	3C-like proteinase	Dimer	-12.78	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
9	Spike protein	Open	-12.64	QHD43416.1	Pocket2	SARS-CoV-2	PDB	1
10	Complement Component 3		-12.57	P01024	Pocket1	human	PDB	1
11	RAC-beta serine/threonine-protein kinase		-12.39	P31751	Pocket1	human	PDB	1
12	Papain-like proteinase	Trimer	-12.38	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
13	Non-structural protein 4		-12.33	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	1
14	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-12.22	/	Pocket1	human	PDB	1
15	Nucleocapsid phosphoprotein	N terminal & Tetramer	-12.15	QHD43423.2	Pocket1	SARS-CoV-2	PDB	1
16	Furin		-12.03	P09958	Pocket1	human	PDB	1
17	ORF1ab 5325-5925 Helicase	Dimer	-12.03	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
18	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-12.02	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
19	Nucleocapsid phosphoprotein	C terminal	-11.98	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	1
20	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-11.97	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
21	Spike protein	Open	-11.91	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	1
22	Spike protein S2 subunit		-11.9	/	Pocket1	SARS-CoV-2	PDB	1
23	Uridylate-specific endoribonuclease	Monomer	-11.86	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
24	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-11.82	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
25	Non-structural protein 2		-11.81	QHD43415.1	Pocket2	SARS-CoV-2	Robetta	1
26	RNA-dependent RNA polymerase		-11.65	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
27	Uridylate-specific endoribonuclease	Dimer	-11.59	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
28	RNA-dependent RNA polymerase	Only Nsp12 & MD	-11.57	P0DTD1	Pocket1	SARS-CoV-2	Molecular Dynamics	1
29	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-11.54	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	1
30	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-11.27	P53779	Pocket1	human	PDB	1
31	Glycogen synthase kinase-3 beta		-11.21	P49841	Pocket1	human	PDB	1
32	Nucleocapsid phosphoprotein	C terminal & Monomer	-11.14	P0DTC9	Pocket1	SARS-CoV-2	PDB	1
33	Spike protein	Closed	-11.05	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	1
34	2'-O-Methyltransferase		-11.05	P0DTD1	Pocket1	SARS-CoV-2	PDB	1
35	3C-like proteinase	MD	-11.02	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
36	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-10.97	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
37	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-10.95	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
38	RAC-alpha serine/threonine-protein kinase		-10.66	P31749	Pocket1	human	PDB	3
39	AP2-associated protein kinase 1		-10.66	Q2M2I8	Pocket1	human	PDB	1
40	Dihydroorotate dehydrogenase		-10.63	Q02127	Pocket3	human	PDB	1
41	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-10.6	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
42	Caveolin-2		-10.48	P51636	Pocket1	human	Robetta	1
43	ADP ribose phosphatase	Dimer	-10.44	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
44	Eukaryotic initiation factor 4A-I		-10.41	P60842	Pocket1	human	PDB	1
45	3C-like proteinase	MD	-10.35	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
46	ADP ribose phosphatase	Monomer	-10.32	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
47	3C-like proteinase	MD	-10.25	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
48	Envelope protein	Pentamer	-10.21	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	1
49	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-10.14	P45984	Pocket1	human	Swiss-model	1
50	Tyrosine-protein kinase ABL2		-10.11	P42684	Pocket1	human	PDB	1
51	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-9.93	P78536	Pocket2	human		1
52	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-9.91	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
53	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-9.91	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
54	Non-structural protein 9	Dimer	-9.9	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
55	Nucleocapsid phosphoprotein	N terminal	-9.88	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	1
56	Disintegrin and metalloproteinase domain-containing protein 17		-9.78	P78536	Pocket2	human	Swiss-model	1
57	3C-like proteinase	MD	-9.75	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
58	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-9.54	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	1
59	Calnexin		-9.33	P27824	Pocket3	human	Swiss-model	1
60	Calnexin	+Ca	-9.23	P27823	Pocket3	human		1
61	Cyclophilin A		-9.19	P62937	Pocket1	human	PDB	2
62	Nucleocapsid phosphoprotein	C terminal & Dimer	-9.1	P0DTC9	Pocket2	SARS-CoV-2	PDB	1
63	Non-structural protein 7 + Non-structural protein 8	Complex	-8.99	P0DTC1	Pocket1	SARS-CoV-2	PDB	1
64	Nucleocapsid phosphoprotein	N terminal & Monomer	-8.99	QHD43423.2	Pocket1	SARS-CoV-2	PDB	1
65	Cathepsin L		-8.99	P07711	Pocket2	human	PDB	1
66	Non-structural protein 6		-8.94	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	1
67	Heterogeneous nuclear ribonucleoprotein A1		-8.94	P09651	Pocket2	human	PDB	1
68	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-8.9	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	1
69	cGMP-specific 3',5'-cyclic phosphodiesterase		-8.87	O76074	Pocket1	human	PDB	24
70	Spike protein-heptad repeat 1		-8.79	QHD43416.1	Pocket3	SARS-CoV-2	Swiss-model	1
71	3C-like proteinase	Monomer	-8.7	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
72	C type lectin domain family 4 member M		-8.6	Q9H2X3	Pocket1	human	PDB	1
73	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-8.4	P45983	Pocket3	human	Swiss-model	5
74	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-8.37	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
75	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-8.26	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
76	Non-structural protein 10		-8.12	P0DTC1	Pocket1	SARS-CoV-2	PDB	3
77	RAC-gamma serine/threonine-protein kinase		-8.1	Q9Y243	Pocket1	human	PDB	1
78	Envelope protein	Monomer	-8	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	1
79	Papain-like protease	Monomer	-8	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
80	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-7.77	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
81	ORF7a protein		-6.83	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	2
82	Non-structural protein 9	Monomer	-6.55	QHD43415.1	Pocket1	SARS-CoV-2	PDB	13
83	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-5.26	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	36
84	ORF7a protein		2.93	P0DTC7	Pocket1	SARS-CoV-2	PDB	100

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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