D3Targets-2019-nCoV

D3Docking

Job Title:JS_pgl

Job File:proguanil.sdf

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

Molecular Descriptors:Molecular Weight: 253.11
Lipid-Water partition: 1.79
Number of Hydrogen Bond Acceptors: 1
Number of Hydrogen Bond Donors: 3
Number of Rotatable Bonds: 2
Number of Heavy Atoms: 17
Number of Aliphatic Rings of a Molecular: 0
Number of Aromatic Rings of a Molecular: 1
Topological Polar Suface Area: 88.79
Druglikeness: Excellent

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	Dihydroorotate dehydrogenase		-8.81	Q02127	Pocket1	human	PDB	25
2	RNA-dependent RNA polymerase	+RNA & +Mg	-8.54	QHD43415.1	Pocket6	SARS-CoV-2	PDB	18
3	cGMP-specific 3',5'-cyclic phosphodiesterase		-8.5	O76074	Pocket1	human	PDB	29
4	ADP ribose phosphatase	Dimer	-7.97	QHD43415.1	Pocket3	SARS-CoV-2	PDB	17
5	RAC-alpha serine/threonine-protein kinase		-7.9	P31749	Pocket1	human	PDB	34
6	ADP ribose phosphatase	Monomer	-7.84	QHD43415.1	Pocket1	SARS-CoV-2	PDB	23
7	RNA-dependent RNA polymerase	Only Nsp12 & MD	-7.77	P0DTD1	Pocket3	SARS-CoV-2	Molecular Dynamics	15
8	Complement Component 5	Dimer	-7.76	P01031	Pocket1	human	PDB	18
9	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-7.76	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	28
10	2'-O-Methyltransferase		-7.75	P0DTD1	Pocket1	SARS-CoV-2	PDB	8
11	Complement Component 5	Monomer	-7.75	P01031	Pocket1	human	PDB	21
12	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-7.61	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	7
13	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-7.56	P45984	Pocket1	human	Swiss-model	30
14	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-7.53	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	25
15	Heterogeneous nuclear ribonucleoprotein A1		-7.45	P09651	Pocket1	human	PDB	24
16	Calnexin	+Ca	-7.41	P27823	Pocket4	human		4
17	Calnexin		-7.35	P27824	Pocket4	human	Swiss-model	6
18	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-7.34	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	13
19	Spike protein	Open	-7.28	QHD43416.1	Pocket6	SARS-CoV-2	PDB	24
20	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-7.27	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	36
21	Papain-like proteinase	Trimer	-7.27	QHD43415.1	Pocket3	SARS-CoV-2	PDB	25
22	Non-structural protein 4		-7.26	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	31
23	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-7.25	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	17
24	Spike protein	Open	-7.21	QHD43416.1	Pocket5	SARS-CoV-2	Swiss-model	9
25	Tyrosine-protein kinase ABL2		-7.17	P42684	Pocket1	human	PDB	38
26	Non-structural protein 7 + Non-structural protein 8	Complex	-7.17	P0DTC1	Pocket1	SARS-CoV-2	PDB	10
27	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-7.16	P53779	Pocket1	human	PDB	28
28	Caveolin-2		-7.12	P51636	Pocket1	human	Robetta	38
29	Non-structural protein 2		-7.09	QHD43415.1	Pocket4	SARS-CoV-2	Robetta	40
30	Spike protein	Closed	-7.05	QHD43416.1	Pocket17	SARS-CoV-2	PDB	21
31	Eukaryotic initiation factor 4A-I		-7.02	P60842	Pocket2	human	PDB	37
32	Angiotensin converting enzyme 2		-7	P59594	Pocket1	human	PDB	24
33	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-6.99	QHD43415.1	Pocket5	SARS-CoV-2	Swiss-model	24
34	RNA-dependent RNA polymerase		-6.97	QHD43415.1	Pocket10	SARS-CoV-2	PDB	3
35	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-6.97	P78536	Pocket1	human		33
36	Nucleocapsid phosphoprotein	N terminal	-6.93	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	33
37	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-6.9	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	26
38	Disintegrin and metalloproteinase domain-containing protein 17		-6.88	P78536	Pocket1	human	Swiss-model	33
39	Spike protein S2 subunit		-6.87	/	Pocket1	SARS-CoV-2	PDB	17
40	3C-like proteinase	MD	-6.86	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	23
41	ORF1ab 5325-5925 Helicase	Dimer	-6.84	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	32
42	Spike protein	Closed	-6.81	QHD43416.1	Pocket6	SARS-CoV-2	Swiss-model	14
43	Furin		-6.81	P09958	Pocket6	human	PDB	6
44	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-6.79	/	Pocket1	human	PDB	29
45	3C-like proteinase	Dimer	-6.79	QHD43415.1	Pocket1	SARS-CoV-2	PDB	28
46	Cathepsin L		-6.78	P07711	Pocket2	human	PDB	15
47	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-6.78	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	26
48	3C-like proteinase	MD	-6.77	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	18
49	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-6.71	P45983	Pocket1	human	Swiss-model	46
50	3C-like proteinase	MD	-6.69	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model	10
51	Nucleocapsid phosphoprotein	C terminal & Dimer	-6.68	P0DTC9	Pocket5	SARS-CoV-2	PDB	14
52	Complement Component 3		-6.68	P01024	Pocket8	human	PDB	33
53	3C-like proteinase	Monomer	-6.67	QHD43415.1	Pocket4	SARS-CoV-2	PDB	5
54	Uridylate-specific endoribonuclease	Dimer	-6.64	QHD43415.1	Pocket2	SARS-CoV-2	PDB	40
55	ORF7a protein		-6.63	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	2
56	Cyclophilin A		-6.62	P62937	Pocket1	human	PDB	20
57	Nucleocapsid phosphoprotein	N terminal & Tetramer	-6.6	QHD43423.2	Pocket15	SARS-CoV-2	PDB	15
58	Uridylate-specific endoribonuclease	Monomer	-6.58	QHD43415.1	Pocket1	SARS-CoV-2	PDB	39
59	3C-like proteinase	MD	-6.56	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	22
60	Glycogen synthase kinase-3 beta		-6.55	P49841	Pocket1	human	PDB	41
61	Transmembrane protease serine 2		-6.54	O15393	Pocket4	human	Robetta	17
62	Papain-like protease	Monomer	-6.53	QHD43415.1	Pocket9	SARS-CoV-2	PDB	5
63	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-6.52	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	27
64	Envelope protein	Pentamer	-6.5	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	36
65	Non-structural protein 6		-6.48	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	32
66	RAC-beta serine/threonine-protein kinase		-6.46	P31751	Pocket1	human	PDB	44
67	Nucleocapsid phosphoprotein	C terminal & Monomer	-6.42	P0DTC9	Pocket1	SARS-CoV-2	PDB	37
68	AP2-associated protein kinase 1		-6.37	Q2M2I8	Pocket8	human	PDB	28
69	Nucleocapsid phosphoprotein	C terminal	-6.13	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	39
70	Non-structural protein 9	Dimer	-6.06	QHD43415.1	Pocket1	SARS-CoV-2	PDB	24
71	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-5.92	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	33
72	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-5.92	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	13
73	RAC-gamma serine/threonine-protein kinase		-5.76	Q9Y243	Pocket3	human	PDB	12
74	C type lectin domain family 4 member M		-5.73	Q9H2X3	Pocket1	human	PDB	18
75	ORF7a protein		-5.72	P0DTC7	Pocket1	SARS-CoV-2	PDB	21
76	Non-structural protein 10		-5.67	P0DTC1	Pocket1	SARS-CoV-2	PDB	48
77	Nucleocapsid phosphoprotein	N terminal & Monomer	-5.66	QHD43423.2	Pocket1	SARS-CoV-2	PDB	32
78	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-5.65	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	35
79	Spike protein-heptad repeat 1		-5.63	QHD43416.1	Pocket3	SARS-CoV-2	Swiss-model	42
80	Non-structural protein 9	Monomer	-5.51	QHD43415.1	Pocket1	SARS-CoV-2	PDB	44
81	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-5.43	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	25
82	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-5.43	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model	17
83	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-5.28	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	36
84	Envelope protein	Monomer	-5.26	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	25

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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