D3Targets-2019-nCoV

D3Docking

Job Title:title_211102144252

Job File:NUC-7738.sdf

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

Molecular Descriptors:Molecular Weight: 566.17
Lipid-Water partition: 2.59
Number of Hydrogen Bond Acceptors: 12
Number of Hydrogen Bond Donors: 3
Number of Rotatable Bonds: 11
Number of Heavy Atoms: 40
Number of Aliphatic Rings of a Molecular: 2
Number of Aromatic Rings of a Molecular: 3
Topological Polar Suface Area: 172.94
Druglikeness: Maybe bad

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	cGMP-specific 3',5'-cyclic phosphodiesterase		-12.89	O76074	Pocket1	human	PDB	1
2	1-phosphatidylinositol 3-phosphate 5-kinase		-11.18	Q9Y2I7	Pocket2	human	PDB	1
3	Dihydroorotate dehydrogenase		-11.04	Q02127	Pocket1	human	PDB	2
4	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-11	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
5	RAC-alpha serine/threonine-protein kinase		-10.94	P31749	Pocket1	human	PDB	3
6	Sigma-1 receptor		-10.64	Q99720	Pocket2	human	PDB	2
7	Non-structural protein 4		-10.29	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	1
8	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-10.22	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
9	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-10.12	P53779	Pocket1	human	PDB	1
10	ADP ribose phosphatase	Dimer	-9.9	QHD43415.1	Pocket2	SARS-CoV-2	PDB	2
11	ADP ribose phosphatase	Monomer	-9.86	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
12	Anoctamin-6	Monomer	-9.84	Q4KMQ2	Pocket2	human	Swiss-model	2
13	Non-structural protein 2		-9.78	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	1
14	Anoctamin-6	Dimer	-9.78	Q4KMQ2	Pocket1	human	Swiss-model	3
15	Complement Component 5	Dimer	-9.74	P01031	Pocket8	human	PDB	2
16	Elongation factor 1-alpha 1		-9.71	P68104	Pocket1	human	PDB	1
17	3C-like proteinase	Dimer	-9.67	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
18	Spike protein	Closed	-9.61	QHD43416.1	Pocket1	SARS-CoV-2	PDB	2
19	Nucleocapsid phosphoprotein	N terminal & Tetramer	-9.59	QHD43423.2	Pocket1	SARS-CoV-2	PDB	1
20	RNA-dependent RNA polymerase	+RNA & +Mg	-9.59	QHD43415.1	Pocket6	SARS-CoV-2	PDB	4
21	Nucleocapsid phosphoprotein	N terminal	-9.46	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	3
22	Eukaryotic initiation factor 4A-I		-9.43	P60842	Pocket2	human	PDB	5
23	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-9.43	P45983	Pocket1	human	Swiss-model	2
24	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-9.42	P45984	Pocket1	human	Swiss-model	4
25	Tyrosine-protein kinase ABL2		-9.36	P42684	Pocket1	human	PDB	4
26	Glycogen synthase kinase-3 beta		-9.35	P49841	Pocket1	human	PDB	3
27	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-9.35	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
28	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-9.34	/	Pocket1	human	PDB	2
29	Papain-like proteinase	Trimer	-9.34	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
30	Complement Component 5	Monomer	-9.34	P01031	Pocket1	human	PDB	3
31	Envelope protein	Pentamer	-9.32	P0DTC4	Pocket1	SARS-CoV-2	PDB	6
32	Spike protein	Open	-9.23	QHD43416.1	Pocket2	SARS-CoV-2	PDB	4
33	RNA-dependent RNA polymerase	Only Nsp12 & MD	-9.12	P0DTD1	Pocket2	SARS-CoV-2	Molecular Dynamics	1
34	Uridylate-specific endoribonuclease	Monomer	-9.09	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
35	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-9.07	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
36	Heterogeneous nuclear ribonucleoprotein A1		-9.02	P09651	Pocket1	human	PDB	3
37	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-9	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	7
38	3C-like proteinase	MD	-8.98	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
39	AP2-associated protein kinase 1		-8.97	Q2M2I8	Pocket5	human	PDB	1
40	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-8.97	P78536	Pocket1	human		2
41	Caveolin-2		-8.95	P51636	Pocket1	human	Robetta	10
42	Uridylate-specific endoribonuclease	Dimer	-8.93	QHD43415.1	Pocket2	SARS-CoV-2	PDB	2
43	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-8.9	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
44	Spike protein	Closed	-8.86	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	3
45	RNA-dependent RNA polymerase		-8.85	QHD43415.1	Pocket4	SARS-CoV-2	PDB	3
46	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-8.83	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model	2
47	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-8.83	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model	2
48	Envelope protein	Pentamer	-8.83	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	3
49	Nonstructural protein NS8	Dimer	-8.79	A0A6C0N6C6	Pocket2	SARS-CoV-2	PDB	1
50	Complement Component 3		-8.76	P01024	Pocket2	human	PDB	2
51	Spike protein	Open	-8.76	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	4
52	Nonstructural protein NS8	Monomer	-8.75	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	1
53	Nucleocapsid phosphoprotein	C terminal & Monomer	-8.74	P0DTC9	Pocket1	SARS-CoV-2	PDB	4
54	Angiotensin converting enzyme 2		-8.68	P59594	Pocket1	human	PDB	3
55	Transmembrane protease serine 2		-8.67	O15393	Pocket2	human	Robetta	2
56	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-8.64	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
57	Disintegrin and metalloproteinase domain-containing protein 17		-8.62	P78536	Pocket1	human	Swiss-model	3
58	3C-like proteinase	MD	-8.58	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
59	Cyclophilin A		-8.55	P62937	Pocket1	human	PDB	3
60	3C-like proteinase	MD	-8.52	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
61	RAC-beta serine/threonine-protein kinase		-8.51	P31751	Pocket1	human	PDB	5
62	Furin		-8.4	P09958	Pocket1	human	PDB	3
63	Non-structural protein 7 + Non-structural protein 8	Complex	-8.39	P0DTC1	Pocket1	SARS-CoV-2	PDB	2
64	ORF1ab 5325-5925 Helicase	Dimer	-8.34	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	8
65	Plasminogen activator inhibitor 1	Monomer	-8.28	P05121	Pocket3	human	PDB	2
66	Spike protein-heptad repeat 1		-8.23	QHD43416.1	Pocket3	SARS-CoV-2	Swiss-model	1
67	Heat shock protein 90		-8.23	P07900	Pocket6	human	PDB	1
68	Guanylate kinase		-8.19	Q16774	Pocket1	human	PDB	1
69	Nucleocapsid phosphoprotein	C terminal	-8.08	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	6
70	Cathepsin L		-8.06	P07711	Pocket1	human	PDB	2
71	Non-structural protein 6		-8.05	QHD43415.1	Pocket2	SARS-CoV-2	Robetta	2
72	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-8.03	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	10
73	3C-like proteinase	MD	-7.93	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
74	Non-structural protein 10		-7.89	P0DTC1	Pocket1	SARS-CoV-2	PDB	3
75	RAC-gamma serine/threonine-protein kinase		-7.88	Q9Y243	Pocket1	human	PDB	2
76	Spike protein S2 subunit		-7.87	/	Pocket1	SARS-CoV-2	PDB	5
77	2'-O-Methyltransferase		-7.86	P0DTD1	Pocket7	SARS-CoV-2	PDB	2
78	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-7.73	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
79	3C-like proteinase	Monomer	-7.69	QHD43415.1	Pocket3	SARS-CoV-2	PDB	2
80	Tyrosine-protein kinase receptor UFO		-7.69	P30530	Pocket1	human	PDB	7
81	Non-structural protein 9	Dimer	-7.59	QHD43415.1	Pocket1	SARS-CoV-2	PDB	3
82	Calnexin	+Ca	-7.55	P27823	Pocket4	human		3
83	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-7.53	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	3
84	Calnexin		-7.45	P27824	Pocket4	human	Swiss-model	4
85	Nucleocapsid phosphoprotein	C terminal & Dimer	-7.44	P0DTC9	Pocket1	SARS-CoV-2	PDB	9
86	C type lectin domain family 4 member M		-7.37	Q9H2X3	Pocket1	human	PDB	2
87	Non-structural protein 9	Monomer	-7.22	QHD43415.1	Pocket1	SARS-CoV-2	PDB	3
88	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-7.18	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	6
89	Papain-like protease	Monomer	-7.15	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
90	Nucleocapsid phosphoprotein	N terminal & Monomer	-6.93	QHD43423.2	Pocket3	SARS-CoV-2	PDB	6
91	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-6.88	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	11
92	Envelope protein	Monomer	-6.43	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	4
93	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-6.41	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	6
94	Basigin		-6.17	P35613	Pocket2	human	PDB	7
95	ORF7a protein		-6.02	P0DTC7	Pocket1	SARS-CoV-2	PDB	13
96	ORF7a protein		-5.5	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	15
97	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-5.24	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	36

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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