D3Targets-2019-nCoV

D3Docking

Job Title:title_210425154953

Job File:DCZ5680.mol2

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

Molecular Descriptors:Molecular Weight: 513.15
Lipid-Water partition: 6.55
Number of Hydrogen Bond Acceptors: 4
Number of Hydrogen Bond Donors: 2
Number of Rotatable Bonds: 9
Number of Heavy Atoms: 33
Number of Aliphatic Rings of a Molecular: 4
Number of Aromatic Rings of a Molecular: 2
Topological Polar Suface Area: 67.79
Druglikeness: Maybe bad

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	Sigma-1 receptor		-12.64	Q99720	Pocket2	human	PDB	1
2	Dihydroorotate dehydrogenase		-11.59	Q02127	Pocket1	human	PDB	2
3	1-phosphatidylinositol 3-phosphate 5-kinase		-11.42	Q9Y2I7	Pocket2	human	PDB	1
4	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-11.06	P45984	Pocket1	human	Swiss-model	1
5	cGMP-specific 3',5'-cyclic phosphodiesterase		-10.74	O76074	Pocket1	human	PDB	7
6	RAC-alpha serine/threonine-protein kinase		-10.25	P31749	Pocket1	human	PDB	5
7	RAC-beta serine/threonine-protein kinase		-10.09	P31751	Pocket1	human	PDB	2
8	Non-structural protein 4		-9.73	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	2
9	Envelope protein	Pentamer	-9.51	P0DTC4	Pocket1	SARS-CoV-2	PDB	5
10	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-9.49	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	6
11	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-9.46	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
12	RNA-dependent RNA polymerase	Only Nsp12 & MD	-9.43	P0DTD1	Pocket3	SARS-CoV-2	Molecular Dynamics	1
13	Elongation factor 1-alpha 1		-9.41	P68104	Pocket3	human	PDB	2
14	ADP ribose phosphatase	Dimer	-9.4	QHD43415.1	Pocket2	SARS-CoV-2	PDB	3
15	Tyrosine-protein kinase ABL2		-9.38	P42684	Pocket1	human	PDB	4
16	ADP ribose phosphatase	Monomer	-9.37	QHD43415.1	Pocket1	SARS-CoV-2	PDB	3
17	Non-structural protein 2		-9.33	QHD43415.1	Pocket4	SARS-CoV-2	Robetta	5
18	RNA-dependent RNA polymerase	+RNA & +Mg	-9.17	QHD43415.1	Pocket1	SARS-CoV-2	PDB	3
19	Envelope protein	Pentamer	-9.13	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	2
20	Heterogeneous nuclear ribonucleoprotein A1		-9.11	P09651	Pocket1	human	PDB	3
21	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-9.1	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
22	Spike protein	Open	-9.1	QHD43416.1	Pocket2	SARS-CoV-2	PDB	4
23	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-8.96	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
24	ORF1ab 5325-5925 Helicase	Dimer	-8.91	QHD43415.1	Pocket5	SARS-CoV-2	Swiss-model	4
25	Caveolin-2		-8.91	P51636	Pocket1	human	Robetta	11
26	3C-like proteinase	Dimer	-8.91	QHD43415.1	Pocket2	SARS-CoV-2	PDB	2
27	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-8.85	P53779	Pocket1	human	PDB	7
28	Nucleocapsid phosphoprotein	C terminal & Monomer	-8.82	P0DTC9	Pocket1	SARS-CoV-2	PDB	2
29	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-8.82	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	6
30	Nucleocapsid phosphoprotein	N terminal & Tetramer	-8.72	QHD43423.2	Pocket2	SARS-CoV-2	PDB	2
31	Nucleocapsid phosphoprotein	N terminal	-8.7	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	8
32	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-8.67	QHD43415.1	Pocket5	SARS-CoV-2	Swiss-model	3
33	Nonstructural protein NS8	Monomer	-8.61	A0A6C0N6C6	Pocket2	SARS-CoV-2	PDB	2
34	Complement Component 5	Dimer	-8.6	P01031	Pocket8	human	PDB	8
35	Angiotensin converting enzyme 2		-8.58	P59594	Pocket1	human	PDB	3
36	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-8.54	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
37	Nonstructural protein NS8	Dimer	-8.52	A0A6C0N6C6	Pocket4	SARS-CoV-2	PDB	2
38	Disintegrin and metalloproteinase domain-containing protein 17		-8.5	P78536	Pocket1	human	Swiss-model	3
39	Papain-like proteinase	Trimer	-8.46	QHD43415.1	Pocket9	SARS-CoV-2	PDB	1
40	Complement Component 5	Monomer	-8.45	P01031	Pocket20	human	PDB	1
41	Eukaryotic initiation factor 4A-I		-8.43	P60842	Pocket3	human	PDB	6
42	Cyclophilin A		-8.42	P62937	Pocket1	human	PDB	3
43	Complement Component 3		-8.38	P01024	Pocket4	human	PDB	1
44	Spike protein	Closed	-8.35	QHD43416.1	Pocket29	SARS-CoV-2	PDB	1
45	Spike protein-heptad repeat 1		-8.33	QHD43416.1	Pocket3	SARS-CoV-2	Swiss-model	1
46	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-8.29	P45983	Pocket1	human	Swiss-model	15
47	Spike protein	Open	-8.28	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	9
48	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-8.27	/	Pocket1	human	PDB	5
49	Non-structural protein 7 + Non-structural protein 8	Complex	-8.2	P0DTC1	Pocket1	SARS-CoV-2	PDB	3
50	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-8.2	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
51	Uridylate-specific endoribonuclease	Dimer	-8.2	QHD43415.1	Pocket3	SARS-CoV-2	PDB	9
52	Glycogen synthase kinase-3 beta		-8.19	P49841	Pocket1	human	PDB	9
53	Transmembrane protease serine 2		-8.19	O15393	Pocket1	human	Robetta	7
54	Furin		-8.18	P09958	Pocket1	human	PDB	7
55	3C-like proteinase	MD	-8.05	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	2
56	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-8.02	P78536	Pocket1	human		7
57	Nucleocapsid phosphoprotein	C terminal	-7.98	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	6
58	3C-like proteinase	MD	-7.98	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
59	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-7.92	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	2
60	Non-structural protein 9	Monomer	-7.88	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
61	Non-structural protein 9	Dimer	-7.86	QHD43415.1	Pocket3	SARS-CoV-2	PDB	1
62	Spike protein	Closed	-7.84	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	8
63	Tyrosine-protein kinase receptor UFO		-7.83	P30530	Pocket2	human	PDB	3
64	RNA-dependent RNA polymerase		-7.82	QHD43415.1	Pocket4	SARS-CoV-2	PDB	6
65	2'-O-Methyltransferase		-7.77	P0DTD1	Pocket4	SARS-CoV-2	PDB	2
66	Spike protein S2 subunit		-7.74	/	Pocket1	SARS-CoV-2	PDB	6
67	Non-structural protein 10		-7.73	P0DTC1	Pocket1	SARS-CoV-2	PDB	5
68	Non-structural protein 6		-7.72	QHD43415.1	Pocket3	SARS-CoV-2	Robetta	5
69	3C-like proteinase	MD	-7.7	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	11
70	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-7.69	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	3
71	Uridylate-specific endoribonuclease	Monomer	-7.66	QHD43415.1	Pocket1	SARS-CoV-2	PDB	14
72	AP2-associated protein kinase 1		-7.62	Q2M2I8	Pocket1	human	PDB	9
73	Heat shock protein 90		-7.61	P07900	Pocket3	human	PDB	10
74	Cathepsin L		-7.56	P07711	Pocket2	human	PDB	4
75	3C-like proteinase	Monomer	-7.54	QHD43415.1	Pocket5	SARS-CoV-2	PDB	4
76	Guanylate kinase		-7.37	Q16774	Pocket1	human	PDB	4
77	Nucleocapsid phosphoprotein	C terminal & Dimer	-7.35	P0DTC9	Pocket4	SARS-CoV-2	PDB	4
78	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-7.21	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	5
79	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-7.19	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	2
80	Papain-like protease	Monomer	-7.12	QHD43415.1	Pocket5	SARS-CoV-2	PDB	8
81	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-7.04	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	8
82	3C-like proteinase	MD	-7	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	15
83	Envelope protein	Monomer	-6.87	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	2
84	ORF7a protein		-6.75	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	2
85	RAC-gamma serine/threonine-protein kinase		-6.72	Q9Y243	Pocket1	human	PDB	13
86	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-6.69	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	17
87	Calnexin		-6.66	P27824	Pocket2	human	Swiss-model	3
88	Nucleocapsid phosphoprotein	N terminal & Monomer	-6.65	QHD43423.2	Pocket3	SARS-CoV-2	PDB	9
89	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-6.58	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	4
90	Calnexin	+Ca	-6.42	P27823	Pocket4	human		25
91	C type lectin domain family 4 member M		-6.17	Q9H2X3	Pocket1	human	PDB	11
92	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-6.14	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	16
93	Basigin		-5.97	P35613	Pocket2	human	PDB	17
94	ORF7a protein		-5.68	P0DTC7	Pocket1	SARS-CoV-2	PDB	22

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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