D3Targets-2019-nCoV

D3Docking

Job Title:ENO

Job File:ZINC000053683671.sdf

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

Molecular Descriptors:Molecular Weight: 497.01
Lipid-Water partition: -4.92
Number of Hydrogen Bond Acceptors: 13
Number of Hydrogen Bond Donors: 8
Number of Rotatable Bonds: 8
Number of Heavy Atoms: 31
Number of Aliphatic Rings of a Molecular: 2
Number of Aromatic Rings of a Molecular: 0
Topological Polar Suface Area: 275.91
Druglikeness: Maybe bad

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	RNA-dependent RNA polymerase	+RNA & +Mg	-10.64	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
2	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-10.36	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	1
3	Dihydroorotate dehydrogenase		-10.2	Q02127	Pocket1	human	PDB	9
4	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-9.55	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
5	Spike protein	Open	-9.46	QHD43416.1	Pocket8	SARS-CoV-2	PDB	2
6	3C-like proteinase	Dimer	-8.81	QHD43415.1	Pocket2	SARS-CoV-2	PDB	3
7	Nucleocapsid phosphoprotein	N terminal	-8.78	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	8
8	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-8.72	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	12
9	ORF1ab 5325-5925 Helicase	Dimer	-8.64	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
10	RNA-dependent RNA polymerase		-8.63	QHD43415.1	Pocket4	SARS-CoV-2	PDB	3
11	Eukaryotic initiation factor 4A-I		-8.59	P60842	Pocket2	human	PDB	9
12	Nucleocapsid phosphoprotein	N terminal & Tetramer	-8.49	QHD43423.2	Pocket2	SARS-CoV-2	PDB	4
13	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-8.47	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	9
14	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-8.44	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	6
15	Uridylate-specific endoribonuclease	Monomer	-8.4	QHD43415.1	Pocket1	SARS-CoV-2	PDB	8
16	Complement Component 3		-8.34	P01024	Pocket8	human	PDB	3
17	Uridylate-specific endoribonuclease	Dimer	-8.33	QHD43415.1	Pocket2	SARS-CoV-2	PDB	9
18	Complement Component 5	Dimer	-8.3	P01031	Pocket1	human	PDB	8
19	Spike protein	Closed	-8.24	QHD43416.1	Pocket2	SARS-CoV-2	PDB	13
20	Complement Component 5	Monomer	-8.24	P01031	Pocket1	human	PDB	14
21	Transmembrane protease serine 2		-8.19	O15393	Pocket3	human	Robetta	3
22	Glycogen synthase kinase-3 beta		-8.17	P49841	Pocket1	human	PDB	9
23	Caveolin-2		-8.16	P51636	Pocket1	human	Robetta	20
24	Spike protein S2 subunit		-8.14	/	Pocket1	SARS-CoV-2	PDB	4
25	cGMP-specific 3',5'-cyclic phosphodiesterase		-8.13	O76074	Pocket1	human	PDB	38
26	Furin		-8.11	P09958	Pocket1	human	PDB	7
27	Papain-like proteinase	Trimer	-8.08	QHD43415.1	Pocket1	SARS-CoV-2	PDB	13
28	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-7.95	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
29	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-7.93	/	Pocket1	human	PDB	8
30	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-7.9	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
31	RAC-beta serine/threonine-protein kinase		-7.9	P31751	Pocket1	human	PDB	13
32	Heterogeneous nuclear ribonucleoprotein A1		-7.83	P09651	Pocket1	human	PDB	15
33	RAC-alpha serine/threonine-protein kinase		-7.77	P31749	Pocket3	human	PDB	4
34	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-7.77	P53779	Pocket1	human	PDB	18
35	Spike protein	Closed	-7.75	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	10
36	Non-structural protein 2		-7.75	QHD43415.1	Pocket4	SARS-CoV-2	Robetta	25
37	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-7.71	P45984	Pocket1	human	Swiss-model	24
38	Angiotensin converting enzyme 2		-7.69	P59594	Pocket1	human	PDB	12
39	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-7.68	P45983	Pocket1	human	Swiss-model	24
40	3C-like proteinase	MD	-7.65	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
41	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-7.65	P78536	Pocket1	human		13
42	ADP ribose phosphatase	Dimer	-7.55	QHD43415.1	Pocket2	SARS-CoV-2	PDB	29
43	3C-like proteinase	MD	-7.51	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	5
44	ADP ribose phosphatase	Monomer	-7.5	QHD43415.1	Pocket1	SARS-CoV-2	PDB	30
45	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-7.49	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	9
46	Disintegrin and metalloproteinase domain-containing protein 17		-7.49	P78536	Pocket1	human	Swiss-model	15
47	Cyclophilin A		-7.45	P62937	Pocket1	human	PDB	7
48	Non-structural protein 4		-7.44	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	27
49	3C-like proteinase	Monomer	-7.42	QHD43415.1	Pocket2	SARS-CoV-2	PDB	8
50	Tyrosine-protein kinase ABL2		-7.35	P42684	Pocket1	human	PDB	32
51	Spike protein	Open	-7.35	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	7
52	3C-like proteinase	MD	-7.32	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
53	Non-structural protein 6		-7.3	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	18
54	AP2-associated protein kinase 1		-7.29	Q2M2I8	Pocket1	human	PDB	17
55	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-7.24	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	2
56	3C-like proteinase	MD	-7.22	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	8
57	Nucleocapsid phosphoprotein	N terminal & Monomer	-7.03	QHD43423.2	Pocket1	SARS-CoV-2	PDB	4
58	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-7	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	8
59	Calnexin		-6.93	P27824	Pocket4	human	Swiss-model	11
60	Papain-like protease	Monomer	-6.8	QHD43415.1	Pocket5	SARS-CoV-2	PDB	17
61	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-6.69	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	8
62	Calnexin	+Ca	-6.67	P27823	Pocket4	human		21
63	RAC-gamma serine/threonine-protein kinase		-6.65	Q9Y243	Pocket1	human	PDB	14
64	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-6.58	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	22
65	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-6.56	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	16
66	Envelope protein	Pentamer	-6.48	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	37
67	C type lectin domain family 4 member M		-6.46	Q9H2X3	Pocket1	human	PDB	4
68	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-6.45	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
69	Cathepsin L		-6.44	P07711	Pocket2	human	PDB	23
70	Nucleocapsid phosphoprotein	C terminal	-6.41	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	31
71	Non-structural protein 9	Dimer	-6.37	QHD43415.1	Pocket2	SARS-CoV-2	PDB	21
72	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-5.95	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	7
73	Spike protein-heptad repeat 1		-5.93	QHD43416.1	Pocket5	SARS-CoV-2	Swiss-model	24
74	Envelope protein	Monomer	-5.82	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	10
75	Non-structural protein 9	Monomer	-5.8	QHD43415.1	Pocket3	SARS-CoV-2	PDB	9
76	ORF7a protein		-5.27	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	22
77	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-4.24	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	67

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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