D3Targets-2019-nCoV

D3Docking

Job Title:title_220830152042

Job File:Structure2D_CID_174880.sdf

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

Molecular Descriptors:Molecular Weight: 410.14
Lipid-Water partition: 1.78
Number of Hydrogen Bond Acceptors: 7
Number of Hydrogen Bond Donors: 2
Number of Rotatable Bonds: 4
Number of Heavy Atoms: 30
Number of Aliphatic Rings of a Molecular: 3
Number of Aromatic Rings of a Molecular: 1
Topological Polar Suface Area: 110.13
Druglikeness: Excellent

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	Sigma-1 receptor		-11.62	Q99720	Pocket2	human	PDB	1
2	cGMP-specific 3',5'-cyclic phosphodiesterase		-11.54	O76074	Pocket1	human	PDB	2
3	Dihydroorotate dehydrogenase		-11.46	Q02127	Pocket1	human	PDB	2
4	1-phosphatidylinositol 3-phosphate 5-kinase		-10.85	Q9Y2I7	Pocket2	human	PDB	3
5	RAC-alpha serine/threonine-protein kinase		-10.8	P31749	Pocket1	human	PDB	3
6	Caveolin-2		-10.53	P51636	Pocket1	human	Robetta	1
7	Spike protein	Closed	-10.37	QHD43416.1	Pocket2	SARS-CoV-2	PDB	1
8	Non-structural protein 2		-10.18	QHD43415.1	Pocket3	SARS-CoV-2	Robetta	1
9	ADP ribose phosphatase	Dimer	-10.15	QHD43415.1	Pocket3	SARS-CoV-2	PDB	2
10	Glycogen synthase kinase-3 beta		-10.06	P49841	Pocket1	human	PDB	1
11	ORF1ab 5325-5925 Helicase	Dimer	-10.04	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	1
12	ADP ribose phosphatase	Monomer	-10	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
13	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-9.91	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
14	Nucleocapsid phosphoprotein	N terminal	-9.82	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	1
15	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-9.78	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
16	Uridylate-specific endoribonuclease	Dimer	-9.71	QHD43415.1	Pocket3	SARS-CoV-2	PDB	1
17	Spike protein	Open	-9.68	QHD43416.1	Pocket2	SARS-CoV-2	PDB	4
18	Complement Component 5	Monomer	-9.66	P01031	Pocket1	human	PDB	2
19	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-9.59	P53779	Pocket1	human	PDB	2
20	Heterogeneous nuclear ribonucleoprotein A1		-9.53	P09651	Pocket1	human	PDB	2
21	Anoctamin-6	Monomer	-9.51	Q4KMQ2	Pocket5	human	Swiss-model	4
22	Uridylate-specific endoribonuclease	Monomer	-9.5	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
23	Elongation factor 1-alpha 1		-9.47	P68104	Pocket1	human	PDB	1
24	2'-O-Methyltransferase		-9.44	P0DTD1	Pocket1	SARS-CoV-2	PDB	1
25	Complement Component 5	Dimer	-9.44	P01031	Pocket8	human	PDB	2
26	Papain-like proteinase	Trimer	-9.43	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
27	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-9.42	P45983	Pocket1	human	Swiss-model	2
28	Non-structural protein 4		-9.41	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	4
29	AP2-associated protein kinase 1		-9.39	Q2M2I8	Pocket1	human	PDB	1
30	Heat shock protein 90		-9.38	P07900	Pocket3	human	PDB	1
31	Eukaryotic initiation factor 4A-I		-9.37	P60842	Pocket2	human	PDB	5
32	Nucleocapsid phosphoprotein	N terminal & Tetramer	-9.36	QHD43423.2	Pocket1	SARS-CoV-2	PDB	2
33	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-9.35	P45984	Pocket1	human	Swiss-model	4
34	3C-like proteinase	Dimer	-9.31	QHD43415.1	Pocket2	SARS-CoV-2	PDB	2
35	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-9.22	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
36	Nonstructural protein NS8	Dimer	-9.2	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	2
37	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-9.18	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
38	Anoctamin-6	Dimer	-9.17	Q4KMQ2	Pocket2	human	Swiss-model	1
39	RNA-dependent RNA polymerase	+RNA & +Mg	-9.16	QHD43415.1	Pocket3	SARS-CoV-2	PDB	1
40	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-9.16	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
41	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-9.15	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	6
42	Envelope protein	Pentamer	-9.12	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	2
43	Spike protein	Open	-9.09	QHD43416.1	Pocket3	SARS-CoV-2	Swiss-model	1
44	Nucleocapsid phosphoprotein	C terminal & Monomer	-9.08	P0DTC9	Pocket1	SARS-CoV-2	PDB	1
45	Tyrosine-protein kinase ABL2		-9.08	P42684	Pocket1	human	PDB	5
46	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-9.08	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
47	Transmembrane protease serine 2		-9.01	O15393	Pocket2	human	Robetta	1
48	RNA-dependent RNA polymerase	Only Nsp12 & MD	-9	P0DTD1	Pocket2	SARS-CoV-2	Molecular Dynamics	2
49	Disintegrin and metalloproteinase domain-containing protein 17		-8.88	P78536	Pocket1	human	Swiss-model	2
50	Nucleocapsid phosphoprotein	C terminal	-8.8	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	2
51	RNA-dependent RNA polymerase		-8.76	QHD43415.1	Pocket19	SARS-CoV-2	PDB	1
52	Angiotensin converting enzyme 2		-8.75	P59594	Pocket1	human	PDB	3
53	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-8.75	P78536	Pocket1	human		2
54	Spike protein S2 subunit		-8.74	/	Pocket1	SARS-CoV-2	PDB	2
55	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-8.72	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
56	Envelope protein	Pentamer	-8.7	P0DTC4	Pocket1	SARS-CoV-2	PDB	8
57	3C-like proteinase	MD	-8.64	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
58	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-8.62	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
59	Complement Component 3		-8.59	P01024	Pocket1	human	PDB	3
60	RAC-beta serine/threonine-protein kinase		-8.57	P31751	Pocket1	human	PDB	5
61	Non-structural protein 6		-8.45	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	2
62	Nucleocapsid phosphoprotein	C terminal & Dimer	-8.43	P0DTC9	Pocket4	SARS-CoV-2	PDB	1
63	Spike protein	Closed	-8.41	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	3
64	3C-like proteinase	MD	-8.4	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
65	Tyrosine-protein kinase receptor UFO		-8.39	P30530	Pocket1	human	PDB	1
66	Furin		-8.37	P09958	Pocket1	human	PDB	3
67	Nonstructural protein NS8	Monomer	-8.35	A0A6C0N6C6	Pocket2	SARS-CoV-2	PDB	4
68	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-8.31	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	3
69	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-8.21	/	Pocket1	human	PDB	5
70	RAC-gamma serine/threonine-protein kinase		-8.19	Q9Y243	Pocket1	human	PDB	1
71	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-8.19	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
72	Plasminogen activator inhibitor 1	Monomer	-8.15	P05121	Pocket3	human	PDB	3
73	Cathepsin L		-8.11	P07711	Pocket2	human	PDB	2
74	3C-like proteinase	MD	-8.08	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
75	Papain-like protease	Monomer	-8.07	QHD43415.1	Pocket5	SARS-CoV-2	PDB	2
76	3C-like proteinase	MD	-7.98	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	5
77	Calnexin		-7.96	P27824	Pocket4	human	Swiss-model	2
78	Cyclophilin A		-7.92	P62937	Pocket1	human	PDB	4
79	3C-like proteinase	Monomer	-7.9	QHD43415.1	Pocket5	SARS-CoV-2	PDB	3
80	Non-structural protein 9	Dimer	-7.89	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
81	Calnexin	+Ca	-7.83	P27823	Pocket4	human		2
82	Nucleocapsid phosphoprotein	N terminal & Monomer	-7.82	QHD43423.2	Pocket1	SARS-CoV-2	PDB	1
83	Non-structural protein 7 + Non-structural protein 8	Complex	-7.73	P0DTC1	Pocket3	SARS-CoV-2	PDB	1
84	Non-structural protein 10		-7.69	P0DTC1	Pocket1	SARS-CoV-2	PDB	5
85	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-7.65	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
86	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-7.65	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
87	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-7.5	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
88	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-7.49	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
89	C type lectin domain family 4 member M		-7.49	Q9H2X3	Pocket1	human	PDB	2
90	Spike protein-heptad repeat 1		-7.4	QHD43416.1	Pocket10	SARS-CoV-2	Swiss-model	3
91	Basigin		-7.17	P35613	Pocket2	human	PDB	1
92	ORF7a protein		-7.16	P0DTC7	Pocket1	SARS-CoV-2	PDB	1
93	Guanylate kinase		-7.09	Q16774	Pocket1	human	PDB	4
94	Non-structural protein 9	Monomer	-6.95	QHD43415.1	Pocket1	SARS-CoV-2	PDB	6
95	ORF7a protein		-6.63	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	2
96	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-6.6	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	4
97	Envelope protein	Monomer	-6.54	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	3

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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