D3Targets-2019-nCoV

D3Docking

Job Title:MY

Job File:Conformer3D_CID_6741.sdf

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

Molecular Descriptors:Molecular Weight: 374.21
Lipid-Water partition: 1.8
Number of Hydrogen Bond Acceptors: 5
Number of Hydrogen Bond Donors: 3
Number of Rotatable Bonds: 2
Number of Heavy Atoms: 27
Number of Aliphatic Rings of a Molecular: 4
Number of Aromatic Rings of a Molecular: 0
Topological Polar Suface Area: 94.83
Druglikeness: Excellent

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-10.26	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
2	Non-structural protein 2		-9.97	QHD43415.1	Pocket4	SARS-CoV-2	Robetta	3
3	Nucleocapsid phosphoprotein	C terminal & Monomer	-9.94	P0DTC9	Pocket1	SARS-CoV-2	PDB	1
4	Nucleocapsid phosphoprotein	N terminal	-9.84	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	1
5	ORF1ab 5325-5925 Helicase	Dimer	-9.82	QHD43415.1	Pocket5	SARS-CoV-2	Swiss-model	2
6	Eukaryotic initiation factor 4A-I		-9.8	P60842	Pocket2	human	PDB	2
7	Caveolin-2		-9.62	P51636	Pocket1	human	Robetta	2
8	RAC-alpha serine/threonine-protein kinase		-9.62	P31749	Pocket1	human	PDB	9
9	Papain-like proteinase	Trimer	-9.54	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
10	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-9.53	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	2
11	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-9.53	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	2
12	Spike protein	Open	-9.47	QHD43416.1	Pocket2	SARS-CoV-2	PDB	4
13	RNA-dependent RNA polymerase	+RNA & +Mg	-9.45	QHD43415.1	Pocket6	SARS-CoV-2	PDB	5
14	Furin		-9.39	P09958	Pocket1	human	PDB	1
15	Transmembrane protease serine 2		-9.38	O15393	Pocket1	human	Robetta	1
16	Uridylate-specific endoribonuclease	Monomer	-9.24	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
17	Complement Component 5	Dimer	-9.21	P01031	Pocket8	human	PDB	2
18	Uridylate-specific endoribonuclease	Dimer	-9.08	QHD43415.1	Pocket2	SARS-CoV-2	PDB	2
19	Non-structural protein 4		-9.06	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	6
20	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-9.01	P53779	Pocket1	human	PDB	6
21	Complement Component 5	Monomer	-9	P01031	Pocket1	human	PDB	5
22	RAC-beta serine/threonine-protein kinase		-8.97	P31751	Pocket1	human	PDB	3
23	cGMP-specific 3',5'-cyclic phosphodiesterase		-8.96	O76074	Pocket1	human	PDB	23
24	3C-like proteinase	Dimer	-8.95	QHD43415.1	Pocket2	SARS-CoV-2	PDB	2
25	Spike protein	Closed	-8.9	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	2
26	AP2-associated protein kinase 1		-8.88	Q2M2I8	Pocket4	human	PDB	1
27	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-8.87	QHD43415.1	Pocket5	SARS-CoV-2	Swiss-model	3
28	Nucleocapsid phosphoprotein	N terminal & Tetramer	-8.85	QHD43423.2	Pocket1	SARS-CoV-2	PDB	4
29	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-8.83	P45984	Pocket1	human	Swiss-model	7
30	Dihydroorotate dehydrogenase		-8.82	Q02127	Pocket3	human	PDB	2
31	Nucleocapsid phosphoprotein	C terminal & Dimer	-8.78	P0DTC9	Pocket1	SARS-CoV-2	PDB	1
32	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-8.78	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	8
33	ADP ribose phosphatase	Monomer	-8.78	QHD43415.1	Pocket1	SARS-CoV-2	PDB	7
34	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-8.77	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
35	Spike protein S2 subunit		-8.77	/	Pocket1	SARS-CoV-2	PDB	2
36	ADP ribose phosphatase	Dimer	-8.77	QHD43415.1	Pocket2	SARS-CoV-2	PDB	7
37	3C-like proteinase	MD	-8.69	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
38	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-8.66	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	7
39	Glycogen synthase kinase-3 beta		-8.64	P49841	Pocket1	human	PDB	6
40	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-8.62	P45983	Pocket1	human	Swiss-model	9
41	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-8.62	/	Pocket1	human	PDB	2
42	Non-structural protein 6		-8.62	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	1
43	RNA-dependent RNA polymerase		-8.6	QHD43415.1	Pocket3	SARS-CoV-2	PDB	3
44	3C-like proteinase	MD	-8.53	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	3
45	Spike protein	Open	-8.51	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	2
46	2'-O-Methyltransferase		-8.5	P0DTD1	Pocket1	SARS-CoV-2	PDB	2
47	Complement Component 3		-8.48	P01024	Pocket1	human	PDB	3
48	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-8.46	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
49	Spike protein	Closed	-8.45	QHD43416.1	Pocket2	SARS-CoV-2	PDB	11
50	Angiotensin converting enzyme 2		-8.44	P59594	Pocket1	human	PDB	5
51	RNA-dependent RNA polymerase	Only Nsp12 & MD	-8.44	P0DTD1	Pocket4	SARS-CoV-2	Molecular Dynamics	2
52	Nucleocapsid phosphoprotein	C terminal	-8.43	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	5
53	Heterogeneous nuclear ribonucleoprotein A1		-8.34	P09651	Pocket1	human	PDB	10
54	Nucleocapsid phosphoprotein	N terminal & Monomer	-8.23	QHD43423.2	Pocket1	SARS-CoV-2	PDB	1
55	Envelope protein	Pentamer	-8.23	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	7
56	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-8.18	P78536	Pocket1	human		7
57	Cathepsin L		-8.14	P07711	Pocket2	human	PDB	2
58	Non-structural protein 7 + Non-structural protein 8	Complex	-8.12	P0DTC1	Pocket3	SARS-CoV-2	PDB	1
59	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-8.12	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
60	3C-like proteinase	Monomer	-8.12	QHD43415.1	Pocket5	SARS-CoV-2	PDB	2
61	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-8.12	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
62	Non-structural protein 9	Dimer	-8.08	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
63	Tyrosine-protein kinase ABL2		-7.98	P42684	Pocket1	human	PDB	20
64	Disintegrin and metalloproteinase domain-containing protein 17		-7.96	P78536	Pocket1	human	Swiss-model	9
65	3C-like proteinase	MD	-7.91	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
66	Non-structural protein 10		-7.88	P0DTC1	Pocket1	SARS-CoV-2	PDB	4
67	3C-like proteinase	MD	-7.86	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
68	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-7.79	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	6
69	RAC-gamma serine/threonine-protein kinase		-7.66	Q9Y243	Pocket1	human	PDB	2
70	Papain-like protease	Monomer	-7.63	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
71	Calnexin		-7.55	P27824	Pocket4	human	Swiss-model	3
72	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-7.5	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
73	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-7.47	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	3
74	Cyclophilin A		-7.4	P62937	Pocket1	human	PDB	7
75	Spike protein-heptad repeat 1		-7.28	QHD43416.1	Pocket2	SARS-CoV-2	Swiss-model	3
76	C type lectin domain family 4 member M		-7.15	Q9H2X3	Pocket1	human	PDB	2
77	Calnexin	+Ca	-7.09	P27823	Pocket1	human		3
78	ORF7a protein		-7.09	P0DTC7	Pocket1	SARS-CoV-2	PDB	1
79	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-6.84	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	2
80	Non-structural protein 9	Monomer	-6.84	QHD43415.1	Pocket3	SARS-CoV-2	PDB	1
81	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-6.76	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	2
82	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-6.6	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	7
83	Envelope protein	Monomer	-6.25	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	5
84	ORF7a protein		-5.75	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	10

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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