D3Targets-2019-nCoV

D3Docking

Job Title:title_211028153121

Job File:P52.sdf

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

Molecular Descriptors:Molecular Weight: 138.09
Lipid-Water partition: -1.67
Number of Hydrogen Bond Acceptors: 4
Number of Hydrogen Bond Donors: 4
Number of Rotatable Bonds: 2
Number of Heavy Atoms: 9
Number of Aliphatic Rings of a Molecular: 0
Number of Aromatic Rings of a Molecular: 0
Topological Polar Suface Area: 80.92
Druglikeness: Excellent

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	Uridylate-specific endoribonuclease	Monomer	-3.36	QHD43415.1	Pocket2	SARS-CoV-2	PDB	97
2	Uridylate-specific endoribonuclease	Dimer	-3.36	QHD43415.1	Pocket5	SARS-CoV-2	PDB	97
3	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-3.29	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	98
4	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-3.2	P45984	Pocket1	human	Swiss-model	98
5	Furin		-3.18	P09958	Pocket1	human	PDB	97
6	Spike protein	Open	-3.14	QHD43416.1	Pocket5	SARS-CoV-2	PDB	97
7	RNA-dependent RNA polymerase	+RNA & +Mg	-3.13	QHD43415.1	Pocket1	SARS-CoV-2	PDB	99
8	RNA-dependent RNA polymerase	Only Nsp12 & MD	-3.13	P0DTD1	Pocket4	SARS-CoV-2	Molecular Dynamics	97
9	Tyrosine-protein kinase receptor UFO		-3.08	P30530	Pocket1	human	PDB	98
10	3C-like proteinase	MD	-3.07	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model	97
11	2'-O-Methyltransferase		-3.04	P0DTD1	Pocket8	SARS-CoV-2	PDB	97
12	Transmembrane protease serine 2		-3.03	O15393	Pocket1	human	Robetta	98
13	Non-structural protein 4		-3	QHD43415.1	Pocket7	SARS-CoV-2	Robetta	97
14	RAC-beta serine/threonine-protein kinase		-2.99	P31751	Pocket8	human	PDB	41
15	Papain-like proteinase	Trimer	-2.99	QHD43415.1	Pocket1	SARS-CoV-2	PDB	98
16	Calnexin	+Ca	-2.99	P27823	Pocket3	human		95
17	Calnexin		-2.98	P27824	Pocket3	human	Swiss-model	97
18	Spike protein	Closed	-2.97	QHD43416.1	Pocket17	SARS-CoV-2	Swiss-model	97
19	Tyrosine-protein kinase ABL2		-2.95	P42684	Pocket1	human	PDB	100
20	3C-like proteinase	MD	-2.91	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	97
21	Spike protein	Open	-2.9	QHD43416.1	Pocket15	SARS-CoV-2	Swiss-model	98
22	Spike protein	Closed	-2.9	QHD43416.1	Pocket1	SARS-CoV-2	PDB	98
23	Eukaryotic initiation factor 4A-I		-2.89	P60842	Pocket3	human	PDB	99
24	Nucleocapsid phosphoprotein	N terminal & Monomer	-2.89	QHD43423.2	Pocket3	SARS-CoV-2	PDB	95
25	Complement Component 5	Monomer	-2.88	P01031	Pocket1	human	PDB	98
26	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-2.88	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	98
27	Complement Component 5	Dimer	-2.88	P01031	Pocket1	human	PDB	99
28	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-2.88	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	98
29	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-2.88	/	Pocket1	human	PDB	98
30	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-2.86	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	99
31	ADP ribose phosphatase	Dimer	-2.86	QHD43415.1	Pocket5	SARS-CoV-2	PDB	97
32	RNA-dependent RNA polymerase		-2.85	QHD43415.1	Pocket2	SARS-CoV-2	PDB	98
33	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-2.85	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	98
34	ORF1ab 5325-5925 Helicase	Dimer	-2.84	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	99
35	Anoctamin-6	Dimer	-2.84	Q4KMQ2	Pocket1	human	Swiss-model	98
36	Anoctamin-6	Monomer	-2.84	Q4KMQ2	Pocket1	human	Swiss-model	98
37	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-2.84	P45983	Pocket3	human	Swiss-model	97
38	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-2.84	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	98
39	3C-like proteinase	Dimer	-2.83	QHD43415.1	Pocket2	SARS-CoV-2	PDB	99
40	1-phosphatidylinositol 3-phosphate 5-kinase		-2.83	Q9Y2I7	Pocket2	human	PDB	98
41	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-2.83	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	97
42	ADP ribose phosphatase	Monomer	-2.81	QHD43415.1	Pocket1	SARS-CoV-2	PDB	98
43	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-2.81	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	100
44	cGMP-specific 3',5'-cyclic phosphodiesterase		-2.8	O76074	Pocket3	human	PDB	95
45	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-2.79	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	99
46	Nucleocapsid phosphoprotein	N terminal & Tetramer	-2.78	QHD43423.2	Pocket9	SARS-CoV-2	PDB	98
47	3C-like proteinase	MD	-2.77	QHD43415.1	Pocket5	SARS-CoV-2	Swiss-model	97
48	Elongation factor 1-alpha 1		-2.77	P68104	Pocket7	human	PDB	99
49	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-2.77	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	96
50	Non-structural protein 2		-2.76	QHD43415.1	Pocket3	SARS-CoV-2	Robetta	99
51	Spike protein-heptad repeat 1		-2.75	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	96
52	Non-structural protein 7 + Non-structural protein 8	Complex	-2.75	P0DTC1	Pocket3	SARS-CoV-2	PDB	97
53	RAC-alpha serine/threonine-protein kinase		-2.75	P31749	Pocket1	human	PDB	99
54	Caveolin-2		-2.74	P51636	Pocket1	human	Robetta	99
55	Glycogen synthase kinase-3 beta		-2.74	P49841	Pocket11	human	PDB	97
56	Dihydroorotate dehydrogenase		-2.73	Q02127	Pocket1	human	PDB	100
57	Complement Component 3		-2.72	P01024	Pocket5	human	PDB	98
58	Angiotensin converting enzyme 2		-2.71	P59594	Pocket1	human	PDB	98
59	Plasminogen activator inhibitor 1	Monomer	-2.71	P05121	Pocket3	human	PDB	98
60	Spike protein S2 subunit		-2.7	/	Pocket1	SARS-CoV-2	PDB	99
61	Cyclophilin A		-2.69	P62937	Pocket1	human	PDB	99
62	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-2.65	P53779	Pocket1	human	PDB	98
63	Sigma-1 receptor		-2.62	Q99720	Pocket3	human	PDB	98
64	RAC-gamma serine/threonine-protein kinase		-2.61	Q9Y243	Pocket1	human	PDB	98
65	Non-structural protein 9	Dimer	-2.61	QHD43415.1	Pocket1	SARS-CoV-2	PDB	98
66	Non-structural protein 6		-2.6	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	98
67	3C-like proteinase	Monomer	-2.6	QHD43415.1	Pocket7	SARS-CoV-2	PDB	98
68	Papain-like protease	Monomer	-2.58	QHD43415.1	Pocket9	SARS-CoV-2	PDB	97
69	C type lectin domain family 4 member M		-2.58	Q9H2X3	Pocket1	human	PDB	98
70	AP2-associated protein kinase 1		-2.58	Q2M2I8	Pocket4	human	PDB	98
71	Guanylate kinase		-2.58	Q16774	Pocket1	human	PDB	98
72	Disintegrin and metalloproteinase domain-containing protein 17		-2.56	P78536	Pocket1	human	Swiss-model	99
73	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-2.56	P78536	Pocket1	human		99
74	Heterogeneous nuclear ribonucleoprotein A1		-2.55	P09651	Pocket1	human	PDB	98
75	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-2.54	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	98
76	Non-structural protein 10		-2.5	P0DTC1	Pocket1	SARS-CoV-2	PDB	98
77	Nonstructural protein NS8	Dimer	-2.48	A0A6C0N6C6	Pocket5	SARS-CoV-2	PDB	100
78	Basigin		-2.48	P35613	Pocket1	human	PDB	99
79	3C-like proteinase	MD	-2.48	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	96
80	Heat shock protein 90		-2.48	P07900	Pocket3	human	PDB	100
81	ORF7a protein		-2.47	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	99
82	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-2.45	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	97
83	Cathepsin L		-2.43	P07711	Pocket1	human	PDB	100
84	Nonstructural protein NS8	Monomer	-2.38	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	98
85	Nucleocapsid phosphoprotein	C terminal & Dimer	-2.37	P0DTC9	Pocket1	SARS-CoV-2	PDB	100
86	Nucleocapsid phosphoprotein	N terminal	-2.37	QHD43423.2	Pocket4	SARS-CoV-2	Swiss-model	98
87	ORF7a protein		-2.35	P0DTC7	Pocket1	SARS-CoV-2	PDB	97
88	Nucleocapsid phosphoprotein	C terminal & Monomer	-2.33	P0DTC9	Pocket2	SARS-CoV-2	PDB	98
89	Non-structural protein 9	Monomer	-2.31	QHD43415.1	Pocket1	SARS-CoV-2	PDB	98
90	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-2.29	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	99
91	Envelope protein	Pentamer	-2.27	P0DTC4	Pocket1	SARS-CoV-2	PDB	99
92	Envelope protein	Pentamer	-2.25	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	98
93	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-2.22	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	98
94	Nucleocapsid phosphoprotein	C terminal	-2.22	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	98
95	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-2.2	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	98
96	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-1.99	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	98
97	Envelope protein	Monomer	-1.87	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	100

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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