D3Targets-2019-nCoV

D3Docking

Job Title:Benzoxazolinone

Job File:Benzoxazolinone.sdf

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

Molecular Descriptors:Molecular Weight: 135.03
Lipid-Water partition: 1.12
Number of Hydrogen Bond Acceptors: 2
Number of Hydrogen Bond Donors: 1
Number of Rotatable Bonds: 0
Number of Heavy Atoms: 10
Number of Aliphatic Rings of a Molecular: 0
Number of Aromatic Rings of a Molecular: 2
Topological Polar Suface Area: 46
Druglikeness: Excellent

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	Dihydroorotate dehydrogenase		-7.11	Q02127	Pocket1	human	PDB	59
2	Spike protein	Open	-6.78	QHD43416.1	Pocket2	SARS-CoV-2	PDB	43
3	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-6.73	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	48
4	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-6.68	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	41
5	cGMP-specific 3',5'-cyclic phosphodiesterase		-6.52	O76074	Pocket1	human	PDB	67
6	RNA-dependent RNA polymerase	+RNA & +Mg	-6.52	QHD43415.1	Pocket6	SARS-CoV-2	PDB	71
7	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-6.5	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	37
8	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-6.46	P78536	Pocket1	human		45
9	Spike protein	Closed	-6.46	QHD43416.1	Pocket2	SARS-CoV-2	PDB	51
10	ADP ribose phosphatase	Monomer	-6.42	QHD43415.1	Pocket1	SARS-CoV-2	PDB	60
11	Disintegrin and metalloproteinase domain-containing protein 17		-6.41	P78536	Pocket1	human	Swiss-model	44
12	ADP ribose phosphatase	Dimer	-6.4	QHD43415.1	Pocket2	SARS-CoV-2	PDB	60
13	Eukaryotic initiation factor 4A-I		-6.38	P60842	Pocket3	human	PDB	43
14	Complement Component 3		-6.25	P01024	Pocket3	human	PDB	40
15	Complement Component 5	Dimer	-6.24	P01031	Pocket16	human	PDB	8
16	Heterogeneous nuclear ribonucleoprotein A1		-6.2	P09651	Pocket2	human	PDB	50
17	Tyrosine-protein kinase ABL2		-6.2	P42684	Pocket1	human	PDB	61
18	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-6.19	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	62
19	Uridylate-specific endoribonuclease	Dimer	-6.16	QHD43415.1	Pocket3	SARS-CoV-2	PDB	57
20	Complement Component 5	Monomer	-6.15	P01031	Pocket11	human	PDB	8
21	Uridylate-specific endoribonuclease	Monomer	-6.15	QHD43415.1	Pocket1	SARS-CoV-2	PDB	58
22	ORF1ab 5325-5925 Helicase	Dimer	-6.13	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	56
23	Spike protein S2 subunit		-6.12	/	Pocket1	SARS-CoV-2	PDB	37
24	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-6.09	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	63
25	Spike protein-heptad repeat 1		-6.05	QHD43416.1	Pocket8	SARS-CoV-2	Swiss-model	6
26	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-6.04	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	42
27	Calnexin		-5.97	P27824	Pocket4	human	Swiss-model	53
28	Calnexin	+Ca	-5.95	P27823	Pocket4	human		45
29	3C-like proteinase	Monomer	-5.93	QHD43415.1	Pocket2	SARS-CoV-2	PDB	49
30	Transmembrane protease serine 2		-5.9	O15393	Pocket8	human	Robetta	36
31	Nucleocapsid phosphoprotein	N terminal & Tetramer	-5.9	QHD43423.2	Pocket1	SARS-CoV-2	PDB	69
32	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-5.89	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	53
33	Non-structural protein 4		-5.88	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	63
34	Furin		-5.88	P09958	Pocket1	human	PDB	59
35	Non-structural protein 2		-5.83	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	67
36	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-5.82	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	53
37	RAC-alpha serine/threonine-protein kinase		-5.81	P31749	Pocket1	human	PDB	74
38	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-5.81	P45984	Pocket1	human	Swiss-model	71
39	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-5.73	P45983	Pocket3	human	Swiss-model	63
40	Spike protein	Open	-5.73	QHD43416.1	Pocket11	SARS-CoV-2	Swiss-model	25
41	Papain-like proteinase	Trimer	-5.7	QHD43415.1	Pocket4	SARS-CoV-2	PDB	40
42	3C-like proteinase	MD	-5.65	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	54
43	RAC-beta serine/threonine-protein kinase		-5.64	P31751	Pocket1	human	PDB	71
44	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-5.63	P53779	Pocket1	human	PDB	66
45	RNA-dependent RNA polymerase		-5.6	QHD43415.1	Pocket15	SARS-CoV-2	PDB	7
46	AP2-associated protein kinase 1		-5.56	Q2M2I8	Pocket4	human	PDB	53
47	Cyclophilin A		-5.55	P62937	Pocket1	human	PDB	58
48	Angiotensin converting enzyme 2		-5.55	P59594	Pocket3	human	PDB	37
49	3C-like proteinase	MD	-5.54	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	54
50	Spike protein	Closed	-5.52	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	66
51	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-5.52	/	Pocket1	human	PDB	65
52	Non-structural protein 6		-5.51	QHD43415.1	Pocket2	SARS-CoV-2	Robetta	41
53	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-5.41	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	62
54	Glycogen synthase kinase-3 beta		-5.33	P49841	Pocket1	human	PDB	68
55	Caveolin-2		-5.31	P51636	Pocket1	human	Robetta	75
56	Envelope protein	Pentamer	-5.29	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	69
57	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-5.28	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	66
58	3C-like proteinase	Dimer	-5.22	QHD43415.1	Pocket2	SARS-CoV-2	PDB	64
59	Nucleocapsid phosphoprotein	N terminal	-5.19	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	73
60	RAC-gamma serine/threonine-protein kinase		-5.19	Q9Y243	Pocket1	human	PDB	60
61	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-5.16	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	63
62	Non-structural protein 9	Monomer	-5.13	QHD43415.1	Pocket1	SARS-CoV-2	PDB	56
63	Non-structural protein 9	Dimer	-5.08	QHD43415.1	Pocket3	SARS-CoV-2	PDB	57
64	Papain-like protease	Monomer	-5.08	QHD43415.1	Pocket5	SARS-CoV-2	PDB	65
65	Nucleocapsid phosphoprotein	C terminal	-5.04	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	68
66	3C-like proteinase	MD	-5.01	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	74
67	3C-like proteinase	MD	-4.97	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	63
68	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-4.97	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	55
69	Cathepsin L		-4.91	P07711	Pocket2	human	PDB	66
70	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-4.84	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	59
71	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-4.79	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	67
72	Nucleocapsid phosphoprotein	N terminal & Monomer	-4.79	QHD43423.2	Pocket1	SARS-CoV-2	PDB	63
73	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-4.76	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	47
74	C type lectin domain family 4 member M		-4.6	Q9H2X3	Pocket1	human	PDB	59
75	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-4.5	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	70
76	ORF7a protein		-4.44	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	63
77	Envelope protein	Monomer	-4.17	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	64

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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