D3Targets-2019-nCoV

D3Docking

Job Title:title_340

Job File:340.sdf

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

Molecular Descriptors:Molecular Weight: 414.12
Lipid-Water partition: 4.82
Number of Hydrogen Bond Acceptors: 6
Number of Hydrogen Bond Donors: 1
Number of Rotatable Bonds: 4
Number of Heavy Atoms: 31
Number of Aliphatic Rings of a Molecular: 1
Number of Aromatic Rings of a Molecular: 4
Topological Polar Suface Area: 96.78
Druglikeness: Excellent

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	RAC-alpha serine/threonine-protein kinase		-11.63	P31749	Pocket1	human	PDB	1
2	1-phosphatidylinositol 3-phosphate 5-kinase		-11.5	Q9Y2I7	Pocket2	human	PDB	1
3	Anoctamin-6	Monomer	-10.92	Q4KMQ2	Pocket5	human	Swiss-model	1
4	cGMP-specific 3',5'-cyclic phosphodiesterase		-10.84	O76074	Pocket1	human	PDB	6
5	ADP ribose phosphatase	Dimer	-10.62	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
6	ADP ribose phosphatase	Monomer	-10.53	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
7	Eukaryotic initiation factor 4A-I		-10.52	P60842	Pocket2	human	PDB	1
8	Nucleocapsid phosphoprotein	N terminal	-10.48	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	1
9	Spike protein	Closed	-10.29	QHD43416.1	Pocket2	SARS-CoV-2	PDB	1
10	Glycogen synthase kinase-3 beta		-10.25	P49841	Pocket1	human	PDB	1
11	ORF1ab 5325-5925 Helicase	Dimer	-10.23	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
12	Anoctamin-6	Dimer	-10.22	Q4KMQ2	Pocket4	human	Swiss-model	1
13	Complement Component 5	Dimer	-10.17	P01031	Pocket8	human	PDB	1
14	Papain-like proteinase	Trimer	-10.16	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
15	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-10.15	P78536	Pocket1	human		1
16	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-10.14	P53779	Pocket1	human	PDB	1
17	Sigma-1 receptor		-10.06	Q99720	Pocket1	human	PDB	1
18	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-10.05	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
19	Caveolin-2		-10.04	P51636	Pocket1	human	Robetta	1
20	Non-structural protein 2		-10.03	QHD43415.1	Pocket4	SARS-CoV-2	Robetta	3
21	Disintegrin and metalloproteinase domain-containing protein 17		-10.02	P78536	Pocket1	human	Swiss-model	1
22	Complement Component 5	Monomer	-10.01	P01031	Pocket1	human	PDB	1
23	Nucleocapsid phosphoprotein	C terminal & Monomer	-9.95	P0DTC9	Pocket1	SARS-CoV-2	PDB	1
24	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-9.92	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
25	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-9.91	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
26	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-9.9	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
27	RNA-dependent RNA polymerase	+RNA & +Mg	-9.89	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
28	Spike protein	Open	-9.88	QHD43416.1	Pocket2	SARS-CoV-2	PDB	4
29	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-9.8	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	2
30	3C-like proteinase	Dimer	-9.79	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
31	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-9.78	P45983	Pocket1	human	Swiss-model	1
32	Elongation factor 1-alpha 1		-9.78	P68104	Pocket3	human	PDB	1
33	Heat shock protein 90		-9.63	P07900	Pocket3	human	PDB	1
34	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-9.62	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
35	Transmembrane protease serine 2		-9.59	O15393	Pocket2	human	Robetta	1
36	Spike protein-heptad repeat 1		-9.58	QHD43416.1	Pocket3	SARS-CoV-2	Swiss-model	1
37	Heterogeneous nuclear ribonucleoprotein A1		-9.48	P09651	Pocket1	human	PDB	2
38	Angiotensin converting enzyme 2		-9.47	P59594	Pocket1	human	PDB	2
39	Non-structural protein 4		-9.47	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	4
40	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-9.43	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
41	Envelope protein	Pentamer	-9.42	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	1
42	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-9.4	/	Pocket1	human	PDB	2
43	Uridylate-specific endoribonuclease	Dimer	-9.38	QHD43415.1	Pocket3	SARS-CoV-2	PDB	2
44	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-9.31	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
45	Uridylate-specific endoribonuclease	Monomer	-9.31	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
46	Tyrosine-protein kinase ABL2		-9.29	P42684	Pocket2	human	PDB	1
47	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-9.24	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
48	Non-structural protein 6		-9.19	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	1
49	Spike protein S2 subunit		-9.18	/	Pocket1	SARS-CoV-2	PDB	1
50	Nonstructural protein NS8	Dimer	-9.16	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	2
51	3C-like proteinase	MD	-9.15	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
52	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-9.11	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
53	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-9.1	P45984	Pocket1	human	Swiss-model	5
54	RNA-dependent RNA polymerase	Only Nsp12 & MD	-9.08	P0DTD1	Pocket2	SARS-CoV-2	Molecular Dynamics	1
55	RNA-dependent RNA polymerase		-9.07	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
56	Spike protein	Open	-9.04	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	3
57	2'-O-Methyltransferase		-9.02	P0DTD1	Pocket1	SARS-CoV-2	PDB	2
58	3C-like proteinase	MD	-8.99	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
59	Plasminogen activator inhibitor 1	Monomer	-8.9	P05121	Pocket3	human	PDB	1
60	Nucleocapsid phosphoprotein	N terminal & Tetramer	-8.88	QHD43423.2	Pocket11	SARS-CoV-2	PDB	1
61	Calnexin		-8.82	P27824	Pocket4	human	Swiss-model	1
62	RAC-beta serine/threonine-protein kinase		-8.78	P31751	Pocket1	human	PDB	3
63	Non-structural protein 7 + Non-structural protein 8	Complex	-8.77	P0DTC1	Pocket1	SARS-CoV-2	PDB	2
64	Tyrosine-protein kinase receptor UFO		-8.76	P30530	Pocket1	human	PDB	1
65	Nucleocapsid phosphoprotein	C terminal	-8.76	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	2
66	Nucleocapsid phosphoprotein	C terminal & Dimer	-8.74	P0DTC9	Pocket2	SARS-CoV-2	PDB	2
67	Spike protein	Closed	-8.73	QHD43416.1	Pocket5	SARS-CoV-2	Swiss-model	1
68	Furin		-8.68	P09958	Pocket1	human	PDB	2
69	Complement Component 3		-8.64	P01024	Pocket11	human	PDB	1
70	Envelope protein	Pentamer	-8.63	P0DTC4	Pocket1	SARS-CoV-2	PDB	8
71	Dihydroorotate dehydrogenase		-8.63	Q02127	Pocket2	human	PDB	8
72	AP2-associated protein kinase 1		-8.61	Q2M2I8	Pocket1	human	PDB	3
73	Calnexin	+Ca	-8.6	P27823	Pocket4	human		1
74	Papain-like protease	Monomer	-8.46	QHD43415.1	Pocket5	SARS-CoV-2	PDB	1
75	Nucleocapsid phosphoprotein	N terminal & Monomer	-8.35	QHD43423.2	Pocket1	SARS-CoV-2	PDB	1
76	Nonstructural protein NS8	Monomer	-8.3	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	1
77	3C-like proteinase	MD	-8.29	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
78	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-8.27	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
79	Non-structural protein 9	Dimer	-8.27	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
80	3C-like proteinase	MD	-8.26	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
81	Non-structural protein 10		-8.21	P0DTC1	Pocket1	SARS-CoV-2	PDB	3
82	3C-like proteinase	Monomer	-8.09	QHD43415.1	Pocket2	SARS-CoV-2	PDB	3
83	Cathepsin L		-8.07	P07711	Pocket1	human	PDB	2
84	Cyclophilin A		-8.05	P62937	Pocket1	human	PDB	4
85	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-7.89	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
86	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-7.83	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	3
87	RAC-gamma serine/threonine-protein kinase		-7.77	Q9Y243	Pocket1	human	PDB	2
88	Non-structural protein 9	Monomer	-7.76	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
89	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-7.75	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
90	Guanylate kinase		-7.69	Q16774	Pocket1	human	PDB	1
91	ORF7a protein		-7.61	P0DTC7	Pocket1	SARS-CoV-2	PDB	1
92	Basigin		-7.22	P35613	Pocket2	human	PDB	1
93	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-7.18	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	1
94	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-7.08	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
95	C type lectin domain family 4 member M		-6.92	Q9H2X3	Pocket1	human	PDB	4
96	Envelope protein	Monomer	-6.67	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	3
97	ORF7a protein		-6.15	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	4

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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