D3Targets-2019-nCoV

D3Docking

Job Title:SA679

Job File:Structure2D_CID_53027.sdf

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

Molecular Descriptors:Molecular Weight: 237.05
Lipid-Water partition: 0.63
Number of Hydrogen Bond Acceptors: 4
Number of Hydrogen Bond Donors: 3
Number of Rotatable Bonds: 5
Number of Heavy Atoms: 14
Number of Aliphatic Rings of a Molecular: 0
Number of Aromatic Rings of a Molecular: 0
Topological Polar Suface Area: 66.4
Druglikeness: Excellent

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	RNA-dependent RNA polymerase	+RNA & +Mg	-6.23	QHD43415.1	Pocket6	SARS-CoV-2	PDB	77
2	Sigma-1 receptor		-5.94	Q99720	Pocket2	human	PDB	75
3	cGMP-specific 3',5'-cyclic phosphodiesterase		-5.88	O76074	Pocket1	human	PDB	78
4	Eukaryotic initiation factor 4A-I		-5.85	P60842	Pocket2	human	PDB	68
5	1-phosphatidylinositol 3-phosphate 5-kinase		-5.69	Q9Y2I7	Pocket6	human	PDB	76
6	Non-structural protein 4		-5.68	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	69
7	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-5.67	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	79
8	Dihydroorotate dehydrogenase		-5.59	Q02127	Pocket1	human	PDB	82
9	Nucleocapsid phosphoprotein	N terminal & Tetramer	-5.46	QHD43423.2	Pocket2	SARS-CoV-2	PDB	76
10	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-5.43	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	83
11	Complement Component 5	Monomer	-5.38	P01031	Pocket1	human	PDB	78
12	Complement Component 3		-5.37	P01024	Pocket3	human	PDB	73
13	Anoctamin-6	Monomer	-5.35	Q4KMQ2	Pocket3	human	Swiss-model	72
14	Anoctamin-6	Dimer	-5.34	Q4KMQ2	Pocket4	human	Swiss-model	79
15	RNA-dependent RNA polymerase	Only Nsp12 & MD	-5.34	P0DTD1	Pocket3	SARS-CoV-2	Molecular Dynamics	78
16	AP2-associated protein kinase 1		-5.33	Q2M2I8	Pocket4	human	PDB	60
17	Spike protein	Open	-5.3	QHD43416.1	Pocket8	SARS-CoV-2	PDB	74
18	Uridylate-specific endoribonuclease	Monomer	-5.29	QHD43415.1	Pocket1	SARS-CoV-2	PDB	81
19	Furin		-5.29	P09958	Pocket1	human	PDB	77
20	Uridylate-specific endoribonuclease	Dimer	-5.28	QHD43415.1	Pocket3	SARS-CoV-2	PDB	81
21	Nonstructural protein NS8	Dimer	-5.27	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	72
22	Spike protein	Closed	-5.27	QHD43416.1	Pocket2	SARS-CoV-2	PDB	80
23	Cyclophilin A		-5.25	P62937	Pocket1	human	PDB	74
24	RAC-beta serine/threonine-protein kinase		-5.23	P31751	Pocket1	human	PDB	80
25	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-5.23	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	73
26	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-5.23	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	73
27	2'-O-Methyltransferase		-5.16	P0DTD1	Pocket1	SARS-CoV-2	PDB	70
28	Caveolin-2		-5.15	P51636	Pocket1	human	Robetta	75
29	Complement Component 5	Dimer	-5.14	P01031	Pocket29	human	PDB	58
30	Envelope protein	Pentamer	-5.14	P0DTC4	Pocket1	SARS-CoV-2	PDB	75
31	Non-structural protein 6		-5.13	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	72
32	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-5.13	/	Pocket5	human	PDB	65
33	Non-structural protein 2		-5.13	QHD43415.1	Pocket4	SARS-CoV-2	Robetta	78
34	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-5.11	P45983	Pocket1	human	Swiss-model	77
35	Elongation factor 1-alpha 1		-5.11	P68104	Pocket1	human	PDB	78
36	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-5.08	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	72
37	Papain-like proteinase	Trimer	-5.07	QHD43415.1	Pocket1	SARS-CoV-2	PDB	78
38	Calnexin		-5.06	P27824	Pocket4	human	Swiss-model	77
39	Heat shock protein 90		-5.05	P07900	Pocket3	human	PDB	75
40	Transmembrane protease serine 2		-4.99	O15393	Pocket2	human	Robetta	74
41	ADP ribose phosphatase	Dimer	-4.98	QHD43415.1	Pocket3	SARS-CoV-2	PDB	85
42	3C-like proteinase	MD	-4.97	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	75
43	ORF1ab 5325-5925 Helicase	Dimer	-4.96	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	84
44	ADP ribose phosphatase	Monomer	-4.96	QHD43415.1	Pocket1	SARS-CoV-2	PDB	86
45	RNA-dependent RNA polymerase		-4.93	QHD43415.1	Pocket4	SARS-CoV-2	PDB	76
46	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-4.92	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	83
47	3C-like proteinase	Dimer	-4.92	QHD43415.1	Pocket2	SARS-CoV-2	PDB	72
48	Heterogeneous nuclear ribonucleoprotein A1		-4.88	P09651	Pocket1	human	PDB	82
49	RAC-gamma serine/threonine-protein kinase		-4.87	Q9Y243	Pocket1	human	PDB	74
50	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-4.85	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	83
51	Non-structural protein 7 + Non-structural protein 8	Complex	-4.85	P0DTC1	Pocket3	SARS-CoV-2	PDB	77
52	RAC-alpha serine/threonine-protein kinase		-4.85	P31749	Pocket3	human	PDB	81
53	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-4.84	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	78
54	Nucleocapsid phosphoprotein	N terminal	-4.84	QHD43423.2	Pocket4	SARS-CoV-2	Swiss-model	58
55	Angiotensin converting enzyme 2		-4.83	P59594	Pocket4	human	PDB	67
56	3C-like proteinase	MD	-4.83	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	78
57	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-4.82	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	74
58	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-4.81	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	74
59	Spike protein-heptad repeat 1		-4.8	QHD43416.1	Pocket8	SARS-CoV-2	Swiss-model	28
60	Tyrosine-protein kinase ABL2		-4.74	P42684	Pocket1	human	PDB	85
61	Spike protein	Open	-4.72	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	82
62	Calnexin	+Ca	-4.71	P27823	Pocket4	human		80
63	3C-like proteinase	Monomer	-4.7	QHD43415.1	Pocket5	SARS-CoV-2	PDB	68
64	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-4.7	P78536	Pocket1	human		85
65	Plasminogen activator inhibitor 1	Monomer	-4.7	P05121	Pocket3	human	PDB	74
66	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-4.7	P53779	Pocket4	human	PDB	73
67	Nucleocapsid phosphoprotein	C terminal & Dimer	-4.69	P0DTC9	Pocket5	SARS-CoV-2	PDB	70
68	Nonstructural protein NS8	Monomer	-4.69	A0A6C0N6C6	Pocket2	SARS-CoV-2	PDB	79
69	3C-like proteinase	MD	-4.69	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	70
70	Spike protein	Closed	-4.68	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	83
71	Basigin		-4.67	P35613	Pocket2	human	PDB	72
72	Disintegrin and metalloproteinase domain-containing protein 17		-4.66	P78536	Pocket1	human	Swiss-model	84
73	Glycogen synthase kinase-3 beta		-4.62	P49841	Pocket8	human	PDB	74
74	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-4.62	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model	73
75	Papain-like protease	Monomer	-4.57	QHD43415.1	Pocket5	SARS-CoV-2	PDB	78
76	Non-structural protein 10		-4.56	P0DTC1	Pocket1	SARS-CoV-2	PDB	78
77	Spike protein S2 subunit		-4.55	/	Pocket1	SARS-CoV-2	PDB	85
78	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-4.53	P45984	Pocket3	human	Swiss-model	79
79	3C-like proteinase	MD	-4.52	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	82
80	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-4.49	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	68
81	Tyrosine-protein kinase receptor UFO		-4.47	P30530	Pocket1	human	PDB	81
82	Cathepsin L		-4.39	P07711	Pocket1	human	PDB	82
83	Envelope protein	Pentamer	-4.37	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	82
84	Nucleocapsid phosphoprotein	N terminal & Monomer	-4.37	QHD43423.2	Pocket1	SARS-CoV-2	PDB	76
85	Non-structural protein 9	Monomer	-4.32	QHD43415.1	Pocket1	SARS-CoV-2	PDB	83
86	Nucleocapsid phosphoprotein	C terminal & Monomer	-4.31	P0DTC9	Pocket1	SARS-CoV-2	PDB	82
87	Guanylate kinase		-4.26	Q16774	Pocket2	human	PDB	68
88	Non-structural protein 9	Dimer	-4.14	QHD43415.1	Pocket1	SARS-CoV-2	PDB	87
89	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-4.04	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	67
90	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-4	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	84
91	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-3.99	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	82
92	C type lectin domain family 4 member M		-3.9	Q9H2X3	Pocket1	human	PDB	87
93	Nucleocapsid phosphoprotein	C terminal	-3.84	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	86
94	Envelope protein	Monomer	-3.69	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	82
95	ORF7a protein		-3.63	P0DTC7	Pocket1	SARS-CoV-2	PDB	83
96	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-3.51	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	82
97	ORF7a protein		-3.44	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	95

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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