D3Targets-2019-nCoV

D3Docking

Job Title:tos4

Job File:tosyl.sdf

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

Molecular Descriptors:Molecular Weight: 400.07
Lipid-Water partition: 1.65
Number of Hydrogen Bond Acceptors: 6
Number of Hydrogen Bond Donors: 2
Number of Rotatable Bonds: 6
Number of Heavy Atoms: 28
Number of Aliphatic Rings of a Molecular: 0
Number of Aromatic Rings of a Molecular: 3
Topological Polar Suface Area: 122.54
Druglikeness: Excellent

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	Dihydroorotate dehydrogenase		-11.03	Q02127	Pocket1	human	PDB	2
2	RAC-alpha serine/threonine-protein kinase		-10.87	P31749	Pocket1	human	PDB	3
3	cGMP-specific 3',5'-cyclic phosphodiesterase		-10.72	O76074	Pocket1	human	PDB	7
4	Eukaryotic initiation factor 4A-I		-10.63	P60842	Pocket3	human	PDB	1
5	RNA-dependent RNA polymerase	+RNA & +Mg	-10.08	QHD43415.1	Pocket6	SARS-CoV-2	PDB	3
6	Non-structural protein 2		-9.9	QHD43415.1	Pocket4	SARS-CoV-2	Robetta	3
7	Caveolin-2		-9.82	P51636	Pocket1	human	Robetta	2
8	ADP ribose phosphatase	Monomer	-9.72	QHD43415.1	Pocket1	SARS-CoV-2	PDB	3
9	ADP ribose phosphatase	Dimer	-9.7	QHD43415.1	Pocket2	SARS-CoV-2	PDB	3
10	Non-structural protein 4		-9.58	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	4
11	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-9.57	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	4
12	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-9.53	P45983	Pocket1	human	Swiss-model	2
13	Nucleocapsid phosphoprotein	N terminal	-9.43	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	3
14	Angiotensin converting enzyme 2		-9.25	P59594	Pocket1	human	PDB	2
15	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-9.21	P45984	Pocket1	human	Swiss-model	4
16	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-9.2	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	8
17	Complement Component 5	Monomer	-9.14	P01031	Pocket1	human	PDB	4
18	Spike protein	Open	-9.08	QHD43416.1	Pocket2	SARS-CoV-2	PDB	4
19	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-9.04	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	5
20	Complement Component 5	Dimer	-9.03	P01031	Pocket1	human	PDB	5
21	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-8.96	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	3
22	Heterogeneous nuclear ribonucleoprotein A1		-8.91	P09651	Pocket1	human	PDB	4
23	ORF1ab 5325-5925 Helicase	Dimer	-8.84	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	3
24	Spike protein	Open	-8.84	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	3
25	Papain-like proteinase	Trimer	-8.83	QHD43415.1	Pocket8	SARS-CoV-2	PDB	1
26	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-8.82	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
27	Spike protein	Closed	-8.81	QHD43416.1	Pocket1	SARS-CoV-2	PDB	3
28	3C-like proteinase	Dimer	-8.78	QHD43415.1	Pocket1	SARS-CoV-2	PDB	3
29	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-8.74	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	6
30	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-8.69	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model	2
31	Uridylate-specific endoribonuclease	Dimer	-8.58	QHD43415.1	Pocket3	SARS-CoV-2	PDB	4
32	Nucleocapsid phosphoprotein	C terminal & Monomer	-8.56	P0DTC9	Pocket1	SARS-CoV-2	PDB	8
33	Uridylate-specific endoribonuclease	Monomer	-8.52	QHD43415.1	Pocket1	SARS-CoV-2	PDB	7
34	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-8.52	P53779	Pocket1	human	PDB	8
35	Complement Component 3		-8.51	P01024	Pocket8	human	PDB	2
36	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-8.41	P78536	Pocket1	human		3
37	Transmembrane protease serine 2		-8.41	O15393	Pocket3	human	Robetta	2
38	Glycogen synthase kinase-3 beta		-8.4	P49841	Pocket1	human	PDB	9
39	Furin		-8.38	P09958	Pocket1	human	PDB	3
40	Disintegrin and metalloproteinase domain-containing protein 17		-8.37	P78536	Pocket1	human	Swiss-model	3
41	Nonstructural protein NS8	Dimer	-8.35	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	7
42	Spike protein S2 subunit		-8.35	/	Pocket1	SARS-CoV-2	PDB	3
43	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-8.32	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
44	Nonstructural protein NS8	Monomer	-8.3	A0A6C0N6C6	Pocket2	SARS-CoV-2	PDB	4
45	Envelope protein	Pentamer	-8.28	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	7
46	Nucleocapsid phosphoprotein	N terminal & Tetramer	-8.25	QHD43423.2	Pocket1	SARS-CoV-2	PDB	10
47	Papain-like protease	Monomer	-8.24	QHD43415.1	Pocket5	SARS-CoV-2	PDB	1
48	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-8.16	/	Pocket1	human	PDB	5
49	RNA-dependent RNA polymerase	Only Nsp12 & MD	-8.14	P0DTD1	Pocket2	SARS-CoV-2	Molecular Dynamics	3
50	RNA-dependent RNA polymerase		-8.13	QHD43415.1	Pocket4	SARS-CoV-2	PDB	3
51	Non-structural protein 6		-8.12	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	3
52	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-8.11	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model	1
53	RAC-beta serine/threonine-protein kinase		-8.07	P31751	Pocket1	human	PDB	11
54	Spike protein	Closed	-7.99	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	5
55	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-7.97	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
56	2'-O-Methyltransferase		-7.94	P0DTD1	Pocket1	SARS-CoV-2	PDB	5
57	Tyrosine-protein kinase ABL2		-7.91	P42684	Pocket1	human	PDB	22
58	Nucleocapsid phosphoprotein	C terminal	-7.89	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	6
59	3C-like proteinase	Monomer	-7.87	QHD43415.1	Pocket1	SARS-CoV-2	PDB	3
60	3C-like proteinase	MD	-7.86	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
61	RAC-gamma serine/threonine-protein kinase		-7.79	Q9Y243	Pocket1	human	PDB	2
62	3C-like proteinase	MD	-7.67	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	5
63	3C-like proteinase	MD	-7.66	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	2
64	AP2-associated protein kinase 1		-7.66	Q2M2I8	Pocket5	human	PDB	2
65	Calnexin		-7.62	P27824	Pocket4	human	Swiss-model	3
66	3C-like proteinase	MD	-7.57	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	5
67	ORF7a protein		-7.43	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	1
68	Nucleocapsid phosphoprotein	C terminal & Dimer	-7.42	P0DTC9	Pocket2	SARS-CoV-2	PDB	4
69	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-7.36	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	5
70	Non-structural protein 10		-7.35	P0DTC1	Pocket1	SARS-CoV-2	PDB	8
71	Non-structural protein 7 + Non-structural protein 8	Complex	-7.31	P0DTC1	Pocket1	SARS-CoV-2	PDB	8
72	Nucleocapsid phosphoprotein	N terminal & Monomer	-7.29	QHD43423.2	Pocket1	SARS-CoV-2	PDB	3
73	Non-structural protein 9	Dimer	-7.25	QHD43415.1	Pocket3	SARS-CoV-2	PDB	5
74	Non-structural protein 9	Monomer	-7.18	QHD43415.1	Pocket1	SARS-CoV-2	PDB	5
75	Spike protein-heptad repeat 1		-7.16	QHD43416.1	Pocket7	SARS-CoV-2	Swiss-model	4
76	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-7.15	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	8
77	Calnexin	+Ca	-7.11	P27823	Pocket4	human		8
78	C type lectin domain family 4 member M		-7.05	Q9H2X3	Pocket1	human	PDB	3
79	Cathepsin L		-7.01	P07711	Pocket2	human	PDB	9
80	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-6.99	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	1
81	Cyclophilin A		-6.99	P62937	Pocket1	human	PDB	8
82	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-6.98	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	10
83	Envelope protein	Monomer	-6.72	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	3
84	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-6.49	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	10
85	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-6.41	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
86	ORF7a protein		-6.36	P0DTC7	Pocket1	SARS-CoV-2	PDB	8

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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