D3Targets-2019-nCoV

D3Docking

Job Title:title_200704090459

Job File:Conformer3D_CID_5280666.sdf

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

Molecular Descriptors:Molecular Weight: 300.06
Lipid-Water partition: 2.59
Number of Hydrogen Bond Acceptors: 6
Number of Hydrogen Bond Donors: 3
Number of Rotatable Bonds: 2
Number of Heavy Atoms: 22
Number of Aliphatic Rings of a Molecular: 0
Number of Aromatic Rings of a Molecular: 3
Topological Polar Suface Area: 100.13
Druglikeness: Excellent

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	cGMP-specific 3',5'-cyclic phosphodiesterase		-11.36	O76074	Pocket1	human	PDB	3
2	Dihydroorotate dehydrogenase		-11.03	Q02127	Pocket1	human	PDB	2
3	RNA-dependent RNA polymerase	+RNA & +Mg	-10.51	QHD43415.1	Pocket6	SARS-CoV-2	PDB	2
4	RAC-alpha serine/threonine-protein kinase		-10.46	P31749	Pocket1	human	PDB	4
5	Tyrosine-protein kinase ABL2		-10.04	P42684	Pocket1	human	PDB	1
6	RNA-dependent RNA polymerase	Only Nsp12 & MD	-9.87	P0DTD1	Pocket3	SARS-CoV-2	Molecular Dynamics	1
7	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-9.77	P45984	Pocket1	human	Swiss-model	1
8	Non-structural protein 4		-9.75	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	2
9	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-9.59	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	6
10	Non-structural protein 2		-9.54	QHD43415.1	Pocket4	SARS-CoV-2	Robetta	5
11	Spike protein	Open	-9.43	QHD43416.1	Pocket8	SARS-CoV-2	PDB	2
12	Spike protein	Closed	-9.29	QHD43416.1	Pocket2	SARS-CoV-2	PDB	3
13	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-9.28	P45983	Pocket1	human	Swiss-model	2
14	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-9.24	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	6
15	Eukaryotic initiation factor 4A-I		-9.23	P60842	Pocket2	human	PDB	5
16	Uridylate-specific endoribonuclease	Dimer	-9.19	QHD43415.1	Pocket2	SARS-CoV-2	PDB	2
17	Uridylate-specific endoribonuclease	Monomer	-9.19	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
18	ADP ribose phosphatase	Monomer	-9.14	QHD43415.1	Pocket1	SARS-CoV-2	PDB	5
19	ADP ribose phosphatase	Dimer	-9.12	QHD43415.1	Pocket2	SARS-CoV-2	PDB	4
20	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-9.11	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	5
21	Complement Component 5	Dimer	-9.1	P01031	Pocket1	human	PDB	4
22	RAC-beta serine/threonine-protein kinase		-9.02	P31751	Pocket1	human	PDB	3
23	ORF1ab 5325-5925 Helicase	Dimer	-9.02	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
24	Glycogen synthase kinase-3 beta		-8.98	P49841	Pocket1	human	PDB	4
25	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-8.96	P53779	Pocket1	human	PDB	6
26	2'-O-Methyltransferase		-8.88	P0DTD1	Pocket1	SARS-CoV-2	PDB	2
27	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-8.87	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
28	Caveolin-2		-8.87	P51636	Pocket1	human	Robetta	11
29	Complement Component 5	Monomer	-8.85	P01031	Pocket1	human	PDB	7
30	Heterogeneous nuclear ribonucleoprotein A1		-8.75	P09651	Pocket2	human	PDB	1
31	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-8.75	/	Pocket1	human	PDB	2
32	Nucleocapsid phosphoprotein	N terminal & Tetramer	-8.75	QHD43423.2	Pocket1	SARS-CoV-2	PDB	4
33	Furin		-8.74	P09958	Pocket1	human	PDB	2
34	Nucleocapsid phosphoprotein	N terminal	-8.7	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	8
35	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-8.63	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
36	3C-like proteinase	Dimer	-8.61	QHD43415.1	Pocket1	SARS-CoV-2	PDB	4
37	Papain-like proteinase	Trimer	-8.58	QHD43415.1	Pocket3	SARS-CoV-2	PDB	3
38	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-8.58	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	4
39	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-8.49	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
40	AP2-associated protein kinase 1		-8.47	Q2M2I8	Pocket1	human	PDB	3
41	3C-like proteinase	MD	-8.41	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	3
42	Transmembrane protease serine 2		-8.4	O15393	Pocket2	human	Robetta	2
43	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-8.38	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model	6
44	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-8.33	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
45	RNA-dependent RNA polymerase		-8.31	QHD43415.1	Pocket19	SARS-CoV-2	PDB	1
46	Angiotensin converting enzyme 2		-8.29	P59594	Pocket1	human	PDB	8
47	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-8.29	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
48	Spike protein S2 subunit		-8.27	/	Pocket1	SARS-CoV-2	PDB	4
49	Complement Component 3		-8.23	P01024	Pocket2	human	PDB	3
50	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-8.22	P78536	Pocket1	human		6
51	Nucleocapsid phosphoprotein	C terminal & Dimer	-8.21	P0DTC9	Pocket1	SARS-CoV-2	PDB	1
52	Envelope protein	Pentamer	-8.2	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	8
53	Nucleocapsid phosphoprotein	C terminal & Monomer	-8.16	P0DTC9	Pocket1	SARS-CoV-2	PDB	14
54	3C-like proteinase	Monomer	-8.12	QHD43415.1	Pocket5	SARS-CoV-2	PDB	2
55	Disintegrin and metalloproteinase domain-containing protein 17		-8.11	P78536	Pocket1	human	Swiss-model	7
56	Nucleocapsid phosphoprotein	N terminal & Monomer	-8.09	QHD43423.2	Pocket1	SARS-CoV-2	PDB	1
57	Cyclophilin A		-8.09	P62937	Pocket1	human	PDB	4
58	3C-like proteinase	MD	-8.08	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
59	Cathepsin L		-8.06	P07711	Pocket2	human	PDB	2
60	3C-like proteinase	MD	-8.05	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	3
61	Spike protein	Closed	-8.01	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	5
62	Calnexin		-7.99	P27824	Pocket4	human	Swiss-model	2
63	Non-structural protein 6		-7.95	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	6
64	RAC-gamma serine/threonine-protein kinase		-7.93	Q9Y243	Pocket1	human	PDB	1
65	Non-structural protein 7 + Non-structural protein 8	Complex	-7.92	P0DTC1	Pocket4	SARS-CoV-2	PDB	2
66	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-7.92	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	3
67	3C-like proteinase	MD	-7.91	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
68	Spike protein	Open	-7.85	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	17
69	Calnexin	+Ca	-7.68	P27823	Pocket4	human		2
70	Non-structural protein 9	Monomer	-7.67	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
71	Non-structural protein 9	Dimer	-7.65	QHD43415.1	Pocket3	SARS-CoV-2	PDB	2
72	Papain-like protease	Monomer	-7.64	QHD43415.1	Pocket5	SARS-CoV-2	PDB	3
73	Spike protein-heptad repeat 1		-7.4	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	3
74	Nucleocapsid phosphoprotein	C terminal	-7.31	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	13
75	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-7.23	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	7
76	Non-structural protein 10		-7.2	P0DTC1	Pocket1	SARS-CoV-2	PDB	11
77	C type lectin domain family 4 member M		-7.19	Q9H2X3	Pocket2	human	PDB	2
78	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-7.15	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
79	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-7	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	8
80	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-6.78	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	8
81	ORF7a protein		-6.74	P0DTC7	Pocket1	SARS-CoV-2	PDB	1
82	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-6.62	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
83	Envelope protein	Monomer	-5.97	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	8
84	ORF7a protein		-5.8	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	9

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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