D3Targets-2019-nCoV

D3Docking

Job Title:SA672

Job File:SA672.sdf

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

Molecular Descriptors:Molecular Weight: 251.06
Lipid-Water partition: 1.06
Number of Hydrogen Bond Acceptors: 4
Number of Hydrogen Bond Donors: 2
Number of Rotatable Bonds: 6
Number of Heavy Atoms: 15
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	cGMP-specific 3',5'-cyclic phosphodiesterase		-6.06	O76074	Pocket1	human	PDB	74
2	Sigma-1 receptor		-6.04	Q99720	Pocket2	human	PDB	74
3	RNA-dependent RNA polymerase	+RNA & +Mg	-5.94	QHD43415.1	Pocket6	SARS-CoV-2	PDB	80
4	Dihydroorotate dehydrogenase		-5.82	Q02127	Pocket1	human	PDB	82
5	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-5.79	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	77
6	Eukaryotic initiation factor 4A-I		-5.77	P60842	Pocket3	human	PDB	63
7	Anoctamin-6	Monomer	-5.61	Q4KMQ2	Pocket6	human	Swiss-model	70
8	1-phosphatidylinositol 3-phosphate 5-kinase		-5.61	Q9Y2I7	Pocket3	human	PDB	82
9	Anoctamin-6	Dimer	-5.59	Q4KMQ2	Pocket1	human	Swiss-model	77
10	Nucleocapsid phosphoprotein	N terminal & Tetramer	-5.48	QHD43423.2	Pocket2	SARS-CoV-2	PDB	76
11	Complement Component 3		-5.48	P01024	Pocket8	human	PDB	78
12	ADP ribose phosphatase	Dimer	-5.45	QHD43415.1	Pocket2	SARS-CoV-2	PDB	81
13	Cyclophilin A		-5.42	P62937	Pocket1	human	PDB	65
14	Spike protein	Closed	-5.4	QHD43416.1	Pocket6	SARS-CoV-2	PDB	78
15	ADP ribose phosphatase	Monomer	-5.39	QHD43415.1	Pocket1	SARS-CoV-2	PDB	82
16	RNA-dependent RNA polymerase	Only Nsp12 & MD	-5.38	P0DTD1	Pocket10	SARS-CoV-2	Molecular Dynamics	64
17	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-5.38	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	74
18	Furin		-5.36	P09958	Pocket1	human	PDB	75
19	Non-structural protein 2		-5.32	QHD43415.1	Pocket2	SARS-CoV-2	Robetta	75
20	Elongation factor 1-alpha 1		-5.31	P68104	Pocket5	human	PDB	75
21	Spike protein	Open	-5.28	QHD43416.1	Pocket11	SARS-CoV-2	PDB	79
22	Complement Component 5	Dimer	-5.27	P01031	Pocket8	human	PDB	73
23	Transmembrane protease serine 2		-5.24	O15393	Pocket4	human	Robetta	68
24	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-5.24	P45984	Pocket1	human	Swiss-model	80
25	RAC-beta serine/threonine-protein kinase		-5.22	P31751	Pocket1	human	PDB	81
26	Caveolin-2		-5.2	P51636	Pocket1	human	Robetta	75
27	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-5.18	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	73
28	RNA-dependent RNA polymerase		-5.16	QHD43415.1	Pocket7	SARS-CoV-2	PDB	47
29	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-5.15	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	79
30	Complement Component 5	Monomer	-5.14	P01031	Pocket1	human	PDB	82
31	Papain-like proteinase	Trimer	-5.14	QHD43415.1	Pocket1	SARS-CoV-2	PDB	77
32	Non-structural protein 4		-5.13	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	79
33	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-5.13	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	75
34	RAC-alpha serine/threonine-protein kinase		-5.11	P31749	Pocket1	human	PDB	83
35	Uridylate-specific endoribonuclease	Monomer	-5.1	QHD43415.1	Pocket1	SARS-CoV-2	PDB	84
36	Uridylate-specific endoribonuclease	Dimer	-5.09	QHD43415.1	Pocket2	SARS-CoV-2	PDB	84
37	AP2-associated protein kinase 1		-5.09	Q2M2I8	Pocket4	human	PDB	69
38	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-5.08	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	77
39	Non-structural protein 6		-5.06	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	75
40	Envelope protein	Pentamer	-5.06	P0DTC4	Pocket1	SARS-CoV-2	PDB	76
41	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-5.06	P45983	Pocket3	human	Swiss-model	76
42	Papain-like protease	Monomer	-5.01	QHD43415.1	Pocket1	SARS-CoV-2	PDB	58
43	3C-like proteinase	Dimer	-5	QHD43415.1	Pocket2	SARS-CoV-2	PDB	69
44	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-4.99	QHD43415.1	Pocket5	SARS-CoV-2	Swiss-model	78
45	ORF1ab 5325-5925 Helicase	Dimer	-4.99	QHD43415.1	Pocket5	SARS-CoV-2	Swiss-model	76
46	Nucleocapsid phosphoprotein	N terminal	-4.96	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	75
47	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-4.94	P53779	Pocket1	human	PDB	79
48	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-4.93	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	72
49	Nonstructural protein NS8	Dimer	-4.91	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	81
50	Heterogeneous nuclear ribonucleoprotein A1		-4.9	P09651	Pocket1	human	PDB	82
51	Heat shock protein 90		-4.87	P07900	Pocket3	human	PDB	78
52	Spike protein	Open	-4.85	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	81
53	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-4.85	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	77
54	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-4.84	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	74
55	Non-structural protein 7 + Non-structural protein 8	Complex	-4.82	P0DTC1	Pocket3	SARS-CoV-2	PDB	77
56	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-4.8	P78536	Pocket1	human		82
57	Glycogen synthase kinase-3 beta		-4.79	P49841	Pocket1	human	PDB	79
58	Disintegrin and metalloproteinase domain-containing protein 17		-4.77	P78536	Pocket1	human	Swiss-model	83
59	Calnexin		-4.74	P27824	Pocket4	human	Swiss-model	82
60	2'-O-Methyltransferase		-4.74	P0DTD1	Pocket1	SARS-CoV-2	PDB	79
61	3C-like proteinase	MD	-4.72	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	77
62	Non-structural protein 10		-4.7	P0DTC1	Pocket1	SARS-CoV-2	PDB	74
63	Angiotensin converting enzyme 2		-4.7	P59594	Pocket1	human	PDB	82
64	RAC-gamma serine/threonine-protein kinase		-4.69	Q9Y243	Pocket1	human	PDB	79
65	Spike protein S2 subunit		-4.69	/	Pocket1	SARS-CoV-2	PDB	83
66	Calnexin	+Ca	-4.69	P27823	Pocket4	human		80
67	Spike protein	Closed	-4.68	QHD43416.1	Pocket3	SARS-CoV-2	Swiss-model	64
68	Nucleocapsid phosphoprotein	C terminal & Dimer	-4.67	P0DTC9	Pocket1	SARS-CoV-2	PDB	80
69	3C-like proteinase	MD	-4.67	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	81
70	3C-like proteinase	MD	-4.65	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	71
71	3C-like proteinase	MD	-4.64	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	81
72	3C-like proteinase	Monomer	-4.61	QHD43415.1	Pocket5	SARS-CoV-2	PDB	72
73	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-4.6	/	Pocket5	human	PDB	76
74	Tyrosine-protein kinase ABL2		-4.59	P42684	Pocket1	human	PDB	89
75	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-4.55	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	89
76	Nonstructural protein NS8	Monomer	-4.54	A0A6C0N6C6	Pocket2	SARS-CoV-2	PDB	81
77	Basigin		-4.47	P35613	Pocket2	human	PDB	77
78	Plasminogen activator inhibitor 1	Monomer	-4.41	P05121	Pocket3	human	PDB	79
79	Nucleocapsid phosphoprotein	C terminal & Monomer	-4.41	P0DTC9	Pocket1	SARS-CoV-2	PDB	80
80	Nucleocapsid phosphoprotein	N terminal & Monomer	-4.37	QHD43423.2	Pocket1	SARS-CoV-2	PDB	76
81	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-4.34	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	74
82	Tyrosine-protein kinase receptor UFO		-4.31	P30530	Pocket1	human	PDB	84
83	Envelope protein	Pentamer	-4.3	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	83
84	Guanylate kinase		-4.28	Q16774	Pocket2	human	PDB	68
85	Cathepsin L		-4.23	P07711	Pocket3	human	PDB	72
86	Non-structural protein 9	Dimer	-4.23	QHD43415.1	Pocket3	SARS-CoV-2	PDB	83
87	Spike protein-heptad repeat 1		-4.22	QHD43416.1	Pocket10	SARS-CoV-2	Swiss-model	79
88	Nucleocapsid phosphoprotein	C terminal	-4.15	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	81
89	Non-structural protein 9	Monomer	-4.07	QHD43415.1	Pocket1	SARS-CoV-2	PDB	85
90	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-4.06	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	79
91	C type lectin domain family 4 member M		-4	Q9H2X3	Pocket1	human	PDB	84
92	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-3.93	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	85
93	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-3.93	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	84
94	Envelope protein	Monomer	-3.67	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	82
95	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-3.64	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	80
96	ORF7a protein		-3.63	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	92
97	ORF7a protein		-3.48	P0DTC7	Pocket1	SARS-CoV-2	PDB	88

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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