D3Targets-2019-nCoV

D3Docking

Job Title:Ensitrelvir

Job File:Structure2D_CID_162533924.sdf

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

Molecular Descriptors:Molecular Weight: 531.11
Lipid-Water partition: 2.33
Number of Hydrogen Bond Acceptors: 11
Number of Hydrogen Bond Donors: 1
Number of Rotatable Bonds: 6
Number of Heavy Atoms: 37
Number of Aliphatic Rings of a Molecular: 0
Number of Aromatic Rings of a Molecular: 5
Topological Polar Suface Area: 117.45
Druglikeness: Maybe bad

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	1-phosphatidylinositol 3-phosphate 5-kinase		-11.83	Q9Y2I7	Pocket2	human	PDB	1
2	RAC-alpha serine/threonine-protein kinase		-11.77	P31749	Pocket1	human	PDB	1
3	cGMP-specific 3',5'-cyclic phosphodiesterase		-11.25	O76074	Pocket1	human	PDB	3
4	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-11	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
5	3C-like proteinase	Dimer	-10.75	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
6	Dihydroorotate dehydrogenase		-10.59	Q02127	Pocket1	human	PDB	4
7	Nucleocapsid phosphoprotein	N terminal	-10.5	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	1
8	Non-structural protein 2		-10.37	QHD43415.1	Pocket4	SARS-CoV-2	Robetta	3
9	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-10.35	P53779	Pocket1	human	PDB	1
10	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-10.33	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
11	ADP ribose phosphatase	Monomer	-10.3	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
12	Anoctamin-6	Monomer	-10.27	Q4KMQ2	Pocket2	human	Swiss-model	1
13	Caveolin-2		-10.26	P51636	Pocket1	human	Robetta	1
14	ADP ribose phosphatase	Dimer	-10.23	QHD43415.1	Pocket2	SARS-CoV-2	PDB	2
15	RNA-dependent RNA polymerase	+RNA & +Mg	-10.18	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
16	Anoctamin-6	Dimer	-10.13	Q4KMQ2	Pocket1	human	Swiss-model	2
17	Heterogeneous nuclear ribonucleoprotein A1		-10.12	P09651	Pocket1	human	PDB	1
18	Spike protein	Open	-10.06	QHD43416.1	Pocket2	SARS-CoV-2	PDB	4
19	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-10.01	P45984	Pocket1	human	Swiss-model	1
20	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-10	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
21	Non-structural protein 4		-9.98	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	1
22	Elongation factor 1-alpha 1		-9.97	P68104	Pocket1	human	PDB	1
23	Spike protein	Closed	-9.95	QHD43416.1	Pocket1	SARS-CoV-2	PDB	1
24	Uridylate-specific endoribonuclease	Dimer	-9.94	QHD43415.1	Pocket3	SARS-CoV-2	PDB	1
25	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-9.85	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
26	Uridylate-specific endoribonuclease	Monomer	-9.81	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
27	2'-O-Methyltransferase		-9.77	P0DTD1	Pocket1	SARS-CoV-2	PDB	1
28	Papain-like proteinase	Trimer	-9.75	QHD43415.1	Pocket3	SARS-CoV-2	PDB	2
29	Complement Component 5	Monomer	-9.68	P01031	Pocket1	human	PDB	2
30	Eukaryotic initiation factor 4A-I		-9.63	P60842	Pocket2	human	PDB	4
31	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-9.61	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
32	Nucleocapsid phosphoprotein	C terminal & Monomer	-9.61	P0DTC9	Pocket1	SARS-CoV-2	PDB	1
33	Angiotensin converting enzyme 2		-9.6	P59594	Pocket1	human	PDB	2
34	ORF1ab 5325-5925 Helicase	Dimer	-9.57	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	2
35	Nucleocapsid phosphoprotein	N terminal & Tetramer	-9.57	QHD43423.2	Pocket1	SARS-CoV-2	PDB	1
36	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-9.52	/	Pocket1	human	PDB	2
37	Envelope protein	Pentamer	-9.49	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	1
38	RNA-dependent RNA polymerase		-9.43	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
39	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-9.42	P78536	Pocket1	human		1
40	Spike protein	Open	-9.4	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	1
41	Complement Component 5	Dimer	-9.26	P01031	Pocket1	human	PDB	4
42	Nonstructural protein NS8	Dimer	-9.24	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	2
43	Glycogen synthase kinase-3 beta		-9.21	P49841	Pocket1	human	PDB	3
44	3C-like proteinase	MD	-9.21	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
45	Complement Component 3		-9.16	P01024	Pocket2	human	PDB	1
46	Disintegrin and metalloproteinase domain-containing protein 17		-9.13	P78536	Pocket1	human	Swiss-model	1
47	Heat shock protein 90		-9.12	P07900	Pocket3	human	PDB	1
48	Tyrosine-protein kinase ABL2		-9.12	P42684	Pocket1	human	PDB	5
49	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-8.96	P45983	Pocket1	human	Swiss-model	4
50	Non-structural protein 6		-8.94	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	1
51	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-8.93	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
52	RNA-dependent RNA polymerase	Only Nsp12 & MD	-8.92	P0DTD1	Pocket2	SARS-CoV-2	Molecular Dynamics	2
53	Nucleocapsid phosphoprotein	C terminal	-8.91	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	2
54	Transmembrane protease serine 2		-8.9	O15393	Pocket2	human	Robetta	1
55	Spike protein	Closed	-8.88	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	2
56	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-8.88	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	6
57	Spike protein S2 subunit		-8.86	/	Pocket1	SARS-CoV-2	PDB	2
58	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-8.86	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
59	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-8.82	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
60	RAC-beta serine/threonine-protein kinase		-8.78	P31751	Pocket1	human	PDB	3
61	Non-structural protein 7 + Non-structural protein 8	Complex	-8.76	P0DTC1	Pocket1	SARS-CoV-2	PDB	2
62	Tyrosine-protein kinase receptor UFO		-8.66	P30530	Pocket1	human	PDB	1
63	3C-like proteinase	Monomer	-8.66	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
64	AP2-associated protein kinase 1		-8.65	Q2M2I8	Pocket5	human	PDB	2
65	Plasminogen activator inhibitor 1	Monomer	-8.65	P05121	Pocket5	human	PDB	1
66	Furin		-8.64	P09958	Pocket1	human	PDB	3
67	Non-structural protein 10		-8.52	P0DTC1	Pocket1	SARS-CoV-2	PDB	1
68	Cathepsin L		-8.42	P07711	Pocket1	human	PDB	1
69	Calnexin	+Ca	-8.37	P27823	Pocket4	human		1
70	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-8.37	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
71	Cyclophilin A		-8.36	P62937	Pocket1	human	PDB	3
72	Nonstructural protein NS8	Monomer	-8.36	A0A6C0N6C6	Pocket2	SARS-CoV-2	PDB	4
73	3C-like proteinase	MD	-8.35	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	1
74	3C-like proteinase	MD	-8.34	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
75	Sigma-1 receptor		-8.3	Q99720	Pocket1	human	PDB	1
76	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-8.23	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	8
77	RAC-gamma serine/threonine-protein kinase		-8.22	Q9Y243	Pocket1	human	PDB	1
78	Guanylate kinase		-8.18	Q16774	Pocket1	human	PDB	1
79	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-8.07	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	3
80	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-8.03	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
81	3C-like proteinase	MD	-7.97	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
82	Non-structural protein 9	Dimer	-7.93	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
83	Nucleocapsid phosphoprotein	C terminal & Dimer	-7.89	P0DTC9	Pocket2	SARS-CoV-2	PDB	2
84	Spike protein-heptad repeat 1		-7.82	QHD43416.1	Pocket3	SARS-CoV-2	Swiss-model	1
85	Papain-like protease	Monomer	-7.71	QHD43415.1	Pocket5	SARS-CoV-2	PDB	3
86	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-7.68	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
87	Envelope protein	Pentamer	-7.68	P0DTC4	Pocket1	SARS-CoV-2	PDB	22
88	Calnexin		-7.61	P27824	Pocket5	human	Swiss-model	2
89	Nucleocapsid phosphoprotein	N terminal & Monomer	-7.51	QHD43423.2	Pocket1	SARS-CoV-2	PDB	2
90	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-7.3	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
91	C type lectin domain family 4 member M		-7.28	Q9H2X3	Pocket1	human	PDB	2
92	Non-structural protein 9	Monomer	-7.07	QHD43415.1	Pocket1	SARS-CoV-2	PDB	5
93	Envelope protein	Monomer	-7.02	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	2
94	ORF7a protein		-6.86	P0DTC7	Pocket1	SARS-CoV-2	PDB	1
95	Basigin		-6.8	P35613	Pocket2	human	PDB	4
96	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-6.65	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	5
97	ORF7a protein		-5.86	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	8

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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