D3Targets-2019-nCoV

D3Docking

Job Title:ENO2

Job File:ZINC000053683651.sdf

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

Molecular Descriptors:Molecular Weight: 576.97
Lipid-Water partition: -5.1
Number of Hydrogen Bond Acceptors: 15
Number of Hydrogen Bond Donors: 8
Number of Rotatable Bonds: 10
Number of Heavy Atoms: 35
Number of Aliphatic Rings of a Molecular: 2
Number of Aromatic Rings of a Molecular: 0
Topological Polar Suface Area: 319.28
Druglikeness: Maybe bad

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	Dihydroorotate dehydrogenase		-11.28	Q02127	Pocket1	human	PDB	2
2	RNA-dependent RNA polymerase	+RNA & +Mg	-11	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
3	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-10.31	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
4	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-10.11	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	3
5	Spike protein	Open	-9.4	QHD43416.1	Pocket8	SARS-CoV-2	PDB	2
6	RAC-alpha serine/threonine-protein kinase		-9.37	P31749	Pocket1	human	PDB	12
7	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-9.15	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	5
8	cGMP-specific 3',5'-cyclic phosphodiesterase		-9.02	O76074	Pocket1	human	PDB	23
9	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-8.88	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	11
10	Complement Component 5	Dimer	-8.84	P01031	Pocket1	human	PDB	5
11	Papain-like proteinase	Trimer	-8.83	QHD43415.1	Pocket1	SARS-CoV-2	PDB	4
12	ORF1ab 5325-5925 Helicase	Dimer	-8.68	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
13	ADP ribose phosphatase	Monomer	-8.59	QHD43415.1	Pocket1	SARS-CoV-2	PDB	11
14	3C-like proteinase	Dimer	-8.59	QHD43415.1	Pocket2	SARS-CoV-2	PDB	4
15	Spike protein	Closed	-8.55	QHD43416.1	Pocket2	SARS-CoV-2	PDB	11
16	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-8.53	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
17	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-8.41	P53779	Pocket1	human	PDB	9
18	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-8.41	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
19	Complement Component 5	Monomer	-8.39	P01031	Pocket1	human	PDB	10
20	Uridylate-specific endoribonuclease	Dimer	-8.35	QHD43415.1	Pocket3	SARS-CoV-2	PDB	8
21	Non-structural protein 6		-8.34	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	2
22	Transmembrane protease serine 2		-8.29	O15393	Pocket2	human	Robetta	3
23	Spike protein S2 subunit		-8.27	/	Pocket1	SARS-CoV-2	PDB	4
24	Nucleocapsid phosphoprotein	N terminal & Tetramer	-8.26	QHD43423.2	Pocket2	SARS-CoV-2	PDB	6
25	Caveolin-2		-8.25	P51636	Pocket1	human	Robetta	19
26	Nucleocapsid phosphoprotein	N terminal	-8.16	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	16
27	Tyrosine-protein kinase ABL2		-8.12	P42684	Pocket1	human	PDB	17
28	Uridylate-specific endoribonuclease	Monomer	-8.05	QHD43415.1	Pocket1	SARS-CoV-2	PDB	11
29	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-8.04	P45984	Pocket1	human	Swiss-model	20
30	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-8	P45983	Pocket1	human	Swiss-model	20
31	RAC-beta serine/threonine-protein kinase		-8	P31751	Pocket1	human	PDB	11
32	RNA-dependent RNA polymerase		-7.97	QHD43415.1	Pocket4	SARS-CoV-2	PDB	5
33	Angiotensin converting enzyme 2		-7.91	P59594	Pocket1	human	PDB	9
34	Non-structural protein 2		-7.9	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	19
35	Glycogen synthase kinase-3 beta		-7.85	P49841	Pocket1	human	PDB	14
36	3C-like proteinase	Monomer	-7.83	QHD43415.1	Pocket1	SARS-CoV-2	PDB	3
37	ADP ribose phosphatase	Dimer	-7.81	QHD43415.1	Pocket2	SARS-CoV-2	PDB	22
38	Eukaryotic initiation factor 4A-I		-7.8	P60842	Pocket2	human	PDB	25
39	3C-like proteinase	MD	-7.77	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
40	Complement Component 3		-7.73	P01024	Pocket4	human	PDB	3
41	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-7.68	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	9
42	Furin		-7.67	P09958	Pocket1	human	PDB	13
43	Spike protein	Closed	-7.62	QHD43416.1	Pocket10	SARS-CoV-2	Swiss-model	4
44	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-7.61	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	7
45	Non-structural protein 4		-7.6	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	26
46	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-7.58	/	Pocket1	human	PDB	16
47	3C-like proteinase	MD	-7.57	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	5
48	AP2-associated protein kinase 1		-7.52	Q2M2I8	Pocket4	human	PDB	3
49	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-7.48	P78536	Pocket1	human		15
50	Heterogeneous nuclear ribonucleoprotein A1		-7.38	P09651	Pocket1	human	PDB	25
51	3C-like proteinase	MD	-7.34	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	3
52	3C-like proteinase	MD	-7.34	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
53	Disintegrin and metalloproteinase domain-containing protein 17		-7.25	P78536	Pocket1	human	Swiss-model	21
54	Papain-like protease	Monomer	-7.18	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
55	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-7.13	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	2
56	Envelope protein	Pentamer	-7.09	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	25
57	Non-structural protein 9	Dimer	-7	QHD43415.1	Pocket4	SARS-CoV-2	PDB	2
58	Spike protein	Open	-6.97	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	10
59	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-6.94	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	35
60	Calnexin		-6.85	P27824	Pocket5	human	Swiss-model	4
61	RAC-gamma serine/threonine-protein kinase		-6.84	Q9Y243	Pocket1	human	PDB	12
62	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-6.78	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	16
63	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-6.78	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
64	Non-structural protein 9	Monomer	-6.65	QHD43415.1	Pocket1	SARS-CoV-2	PDB	10
65	Cyclophilin A		-6.6	P62937	Pocket1	human	PDB	21
66	Cathepsin L		-6.59	P07711	Pocket4	human	PDB	2
67	Nucleocapsid phosphoprotein	C terminal	-6.58	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	29
68	C type lectin domain family 4 member M		-6.58	Q9H2X3	Pocket1	human	PDB	4
69	Nucleocapsid phosphoprotein	N terminal & Monomer	-6.57	QHD43423.2	Pocket1	SARS-CoV-2	PDB	9
70	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-6.57	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	22
71	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-6.49	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	17
72	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-6.32	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
73	Calnexin	+Ca	-6.25	P27823	Pocket2	human		5
74	Spike protein-heptad repeat 1		-6.02	QHD43416.1	Pocket2	SARS-CoV-2	Swiss-model	22
75	ORF7a protein		-5.34	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	18
76	Envelope protein	Monomer	-5.27	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	25
77	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-4.75	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	47

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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