D3Targets-2019-nCoV

D3Docking

Job Title:1hit3

Job File:3.sdf

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

Molecular Descriptors:Molecular Weight: 351.17
Lipid-Water partition: 6.17
Number of Hydrogen Bond Acceptors: 3
Number of Hydrogen Bond Donors: 1
Number of Rotatable Bonds: 4
Number of Heavy Atoms: 27
Number of Aliphatic Rings of a Molecular: 0
Number of Aromatic Rings of a Molecular: 4
Topological Polar Suface Area: 37.81
Druglikeness: Good

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	cGMP-specific 3',5'-cyclic phosphodiesterase		-12.37	O76074	Pocket1	human	PDB	1
2	1-phosphatidylinositol 3-phosphate 5-kinase		-11.77	Q9Y2I7	Pocket2	human	PDB	1
3	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-11.67	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
4	Dihydroorotate dehydrogenase		-11.65	Q02127	Pocket1	human	PDB	2
5	RAC-alpha serine/threonine-protein kinase		-11.37	P31749	Pocket1	human	PDB	1
6	RAC-beta serine/threonine-protein kinase		-11.04	P31751	Pocket1	human	PDB	1
7	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-10.87	P45984	Pocket1	human	Swiss-model	1
8	Complement Component 5	Dimer	-10.44	P01031	Pocket1	human	PDB	1
9	Complement Component 5	Monomer	-10.39	P01031	Pocket1	human	PDB	1
10	Papain-like proteinase	Trimer	-10.37	QHD43415.1	Pocket3	SARS-CoV-2	PDB	1
11	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-10.34	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
12	ADP ribose phosphatase	Dimer	-10.29	QHD43415.1	Pocket2	SARS-CoV-2	PDB	2
13	ADP ribose phosphatase	Monomer	-10.28	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
14	Nonstructural protein NS8	Dimer	-10.23	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	1
15	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-10.2	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
16	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-10.17	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	2
17	Non-structural protein 4		-10.13	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	1
18	Glycogen synthase kinase-3 beta		-10.08	P49841	Pocket1	human	PDB	1
19	Spike protein	Open	-9.96	QHD43416.1	Pocket2	SARS-CoV-2	PDB	4
20	Nucleocapsid phosphoprotein	C terminal & Monomer	-9.89	P0DTC9	Pocket1	SARS-CoV-2	PDB	1
21	Angiotensin converting enzyme 2		-9.87	P59594	Pocket1	human	PDB	2
22	Non-structural protein 2		-9.87	QHD43415.1	Pocket4	SARS-CoV-2	Robetta	3
23	Spike protein	Closed	-9.83	QHD43416.1	Pocket1	SARS-CoV-2	PDB	2
24	Elongation factor 1-alpha 1		-9.81	P68104	Pocket3	human	PDB	1
25	Caveolin-2		-9.77	P51636	Pocket1	human	Robetta	2
26	Envelope protein	Pentamer	-9.67	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	1
27	Nucleocapsid phosphoprotein	C terminal	-9.67	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	1
28	ORF1ab 5325-5925 Helicase	Dimer	-9.58	QHD43415.1	Pocket5	SARS-CoV-2	Swiss-model	2
29	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-9.58	/	Pocket1	human	PDB	2
30	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-9.57	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	2
31	Tyrosine-protein kinase ABL2		-9.53	P42684	Pocket1	human	PDB	3
32	Nucleocapsid phosphoprotein	N terminal	-9.53	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	2
33	Heterogeneous nuclear ribonucleoprotein A1		-9.51	P09651	Pocket1	human	PDB	2
34	Eukaryotic initiation factor 4A-I		-9.48	P60842	Pocket2	human	PDB	5
35	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-9.41	P45983	Pocket1	human	Swiss-model	2
36	3C-like proteinase	Dimer	-9.37	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
37	Spike protein	Closed	-9.35	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	2
38	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-9.32	QHD43415.1	Pocket5	SARS-CoV-2	Swiss-model	1
39	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-9.29	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
40	Complement Component 3		-9.29	P01024	Pocket1	human	PDB	1
41	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-9.29	P53779	Pocket1	human	PDB	3
42	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-9.26	P78536	Pocket1	human		1
43	Disintegrin and metalloproteinase domain-containing protein 17		-9.21	P78536	Pocket1	human	Swiss-model	1
44	Uridylate-specific endoribonuclease	Dimer	-9.08	QHD43415.1	Pocket2	SARS-CoV-2	PDB	2
45	Uridylate-specific endoribonuclease	Monomer	-9.04	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
46	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-9.04	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
47	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-9.01	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
48	RNA-dependent RNA polymerase	+RNA & +Mg	-8.97	QHD43415.1	Pocket1	SARS-CoV-2	PDB	4
49	2'-O-Methyltransferase		-8.95	P0DTD1	Pocket1	SARS-CoV-2	PDB	2
50	AP2-associated protein kinase 1		-8.92	Q2M2I8	Pocket1	human	PDB	1
51	Envelope protein	Pentamer	-8.91	P0DTC4	Pocket1	SARS-CoV-2	PDB	7
52	RNA-dependent RNA polymerase	Only Nsp12 & MD	-8.9	P0DTD1	Pocket2	SARS-CoV-2	Molecular Dynamics	2
53	Spike protein	Open	-8.84	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	2
54	Calnexin		-8.78	P27824	Pocket4	human	Swiss-model	1
55	Calnexin	+Ca	-8.77	P27823	Pocket4	human		1
56	Heat shock protein 90		-8.77	P07900	Pocket3	human	PDB	2
57	Nucleocapsid phosphoprotein	N terminal & Tetramer	-8.71	QHD43423.2	Pocket1	SARS-CoV-2	PDB	4
58	3C-like proteinase	Monomer	-8.68	QHD43415.1	Pocket2	SARS-CoV-2	PDB	2
59	Furin		-8.66	P09958	Pocket1	human	PDB	3
60	Transmembrane protease serine 2		-8.65	O15393	Pocket1	human	Robetta	3
61	Cyclophilin A		-8.63	P62937	Pocket1	human	PDB	3
62	RNA-dependent RNA polymerase		-8.63	QHD43415.1	Pocket2	SARS-CoV-2	PDB	2
63	Nucleocapsid phosphoprotein	C terminal & Dimer	-8.62	P0DTC9	Pocket2	SARS-CoV-2	PDB	2
64	Non-structural protein 6		-8.54	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	1
65	3C-like proteinase	MD	-8.51	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	3
66	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-8.51	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
67	Tyrosine-protein kinase receptor UFO		-8.48	P30530	Pocket1	human	PDB	1
68	Spike protein S2 subunit		-8.44	/	Pocket1	SARS-CoV-2	PDB	2
69	Cathepsin L		-8.42	P07711	Pocket2	human	PDB	1
70	Non-structural protein 7 + Non-structural protein 8	Complex	-8.35	P0DTC1	Pocket4	SARS-CoV-2	PDB	1
71	Spike protein-heptad repeat 1		-8.34	QHD43416.1	Pocket3	SARS-CoV-2	Swiss-model	1
72	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-8.34	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	3
73	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-8.32	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
74	3C-like proteinase	MD	-8.31	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
75	3C-like proteinase	MD	-8.28	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
76	Nonstructural protein NS8	Monomer	-8.24	A0A6C0N6C6	Pocket2	SARS-CoV-2	PDB	4
77	Sigma-1 receptor		-8.24	Q99720	Pocket1	human	PDB	1
78	Non-structural protein 10		-8.09	P0DTC1	Pocket1	SARS-CoV-2	PDB	3
79	Papain-like protease	Monomer	-8.06	QHD43415.1	Pocket9	SARS-CoV-2	PDB	2
80	Non-structural protein 9	Dimer	-7.94	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
81	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-7.9	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
82	Nucleocapsid phosphoprotein	N terminal & Monomer	-7.79	QHD43423.2	Pocket3	SARS-CoV-2	PDB	1
83	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-7.78	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
84	RAC-gamma serine/threonine-protein kinase		-7.76	Q9Y243	Pocket1	human	PDB	2
85	3C-like proteinase	MD	-7.69	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
86	Non-structural protein 9	Monomer	-7.57	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
87	Guanylate kinase		-7.52	Q16774	Pocket1	human	PDB	3
88	C type lectin domain family 4 member M		-7.51	Q9H2X3	Pocket1	human	PDB	2
89	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-7.45	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	7
90	Basigin		-7.41	P35613	Pocket1	human	PDB	1
91	Envelope protein	Monomer	-7.36	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	1
92	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-6.99	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
93	ORF7a protein		-6.83	P0DTC7	Pocket1	SARS-CoV-2	PDB	1
94	ORF7a protein		-6.39	QHD43421.1	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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