D3Targets-2019-nCoV

D3Docking

Job Title:myricetin_d3_targets

Job File:myricetin.sdf

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

Molecular Descriptors:Molecular Weight: 318.04
Lipid-Water partition: 1.69
Number of Hydrogen Bond Acceptors: 8
Number of Hydrogen Bond Donors: 6
Number of Rotatable Bonds: 1
Number of Heavy Atoms: 23
Number of Aliphatic Rings of a Molecular: 0
Number of Aromatic Rings of a Molecular: 3
Topological Polar Suface Area: 151.59
Druglikeness: Good

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	Dihydroorotate dehydrogenase		-11.94	Q02127	Pocket1	human	PDB	1
2	cGMP-specific 3',5'-cyclic phosphodiesterase		-11.89	O76074	Pocket1	human	PDB	1
3	1-phosphatidylinositol 3-phosphate 5-kinase		-11.4	Q9Y2I7	Pocket3	human	PDB	1
4	RAC-alpha serine/threonine-protein kinase		-11.25	P31749	Pocket1	human	PDB	1
5	Sigma-1 receptor		-11.22	Q99720	Pocket2	human	PDB	1
6	RNA-dependent RNA polymerase	+RNA & +Mg	-11	QHD43415.1	Pocket6	SARS-CoV-2	PDB	1
7	Tyrosine-protein kinase ABL2		-10.96	P42684	Pocket1	human	PDB	1
8	Spike protein	Closed	-10.58	QHD43416.1	Pocket17	SARS-CoV-2	PDB	1
9	Spike protein	Open	-10.53	QHD43416.1	Pocket1	SARS-CoV-2	PDB	1
10	Complement Component 5	Dimer	-10.24	P01031	Pocket1	human	PDB	1
11	Complement Component 5	Monomer	-10.2	P01031	Pocket1	human	PDB	1
12	Eukaryotic initiation factor 4A-I		-10.2	P60842	Pocket2	human	PDB	1
13	Uridylate-specific endoribonuclease	Dimer	-10.08	QHD43415.1	Pocket3	SARS-CoV-2	PDB	1
14	Uridylate-specific endoribonuclease	Monomer	-9.93	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
15	Angiotensin converting enzyme 2		-9.86	P59594	Pocket1	human	PDB	2
16	ADP ribose phosphatase	Dimer	-9.8	QHD43415.1	Pocket2	SARS-CoV-2	PDB	2
17	ADP ribose phosphatase	Monomer	-9.79	QHD43415.1	Pocket1	SARS-CoV-2	PDB	3
18	Elongation factor 1-alpha 1		-9.71	P68104	Pocket3	human	PDB	1
19	RAC-beta serine/threonine-protein kinase		-9.69	P31751	Pocket1	human	PDB	2
20	2'-O-Methyltransferase		-9.64	P0DTD1	Pocket1	SARS-CoV-2	PDB	1
21	Heterogeneous nuclear ribonucleoprotein A1		-9.59	P09651	Pocket1	human	PDB	1
22	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-9.58	P53779	Pocket1	human	PDB	2
23	Glycogen synthase kinase-3 beta		-9.48	P49841	Pocket8	human	PDB	1
24	Complement Component 3		-9.47	P01024	Pocket3	human	PDB	1
25	Papain-like proteinase	Trimer	-9.44	QHD43415.1	Pocket3	SARS-CoV-2	PDB	2
26	AP2-associated protein kinase 1		-9.43	Q2M2I8	Pocket1	human	PDB	1
27	Nucleocapsid phosphoprotein	N terminal & Tetramer	-9.42	QHD43423.2	Pocket2	SARS-CoV-2	PDB	2
28	Nucleocapsid phosphoprotein	C terminal & Dimer	-9.28	P0DTC9	Pocket1	SARS-CoV-2	PDB	1
29	Furin		-9.26	P09958	Pocket1	human	PDB	1
30	3C-like proteinase	Dimer	-9.21	QHD43415.1	Pocket2	SARS-CoV-2	PDB	2
31	Nonstructural protein NS8	Dimer	-9.2	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	2
32	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-9.06	P78536	Pocket1	human		2
33	Heat shock protein 90		-9.03	P07900	Pocket3	human	PDB	2
34	Spike protein S2 subunit		-8.85	/	Pocket1	SARS-CoV-2	PDB	2
35	Nucleocapsid phosphoprotein	C terminal & Monomer	-8.83	P0DTC9	Pocket1	SARS-CoV-2	PDB	2
36	RNA-dependent RNA polymerase		-8.79	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
37	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-8.78	/	Pocket1	human	PDB	2
38	Plasminogen activator inhibitor 1	Monomer	-8.72	P05121	Pocket2	human	PDB	1
39	Cyclophilin A		-8.69	P62937	Pocket1	human	PDB	3
40	3C-like proteinase	Monomer	-8.64	QHD43415.1	Pocket2	SARS-CoV-2	PDB	2
41	Cathepsin L		-8.64	P07711	Pocket2	human	PDB	1
42	Nucleocapsid phosphoprotein	N terminal & Monomer	-8.58	QHD43423.2	Pocket1	SARS-CoV-2	PDB	1
43	Non-structural protein 7 + Non-structural protein 8	Complex	-8.49	P0DTC1	Pocket3	SARS-CoV-2	PDB	1
44	Tyrosine-protein kinase receptor UFO		-8.36	P30530	Pocket1	human	PDB	1
45	Nonstructural protein NS8	Monomer	-8.28	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	1
46	RAC-gamma serine/threonine-protein kinase		-8.28	Q9Y243	Pocket1	human	PDB	1
47	Calnexin	+Ca	-8.24	P27823	Pocket4	human		1
48	Basigin		-8.15	P35613	Pocket2	human	PDB	1
49	Papain-like protease	Monomer	-7.9	QHD43415.1	Pocket7	SARS-CoV-2	PDB	1
50	C type lectin domain family 4 member M		-7.86	Q9H2X3	Pocket2	human	PDB	1
51	Envelope protein	Pentamer	-7.62	P0DTC4	Pocket1	SARS-CoV-2	PDB	24
52	Non-structural protein 9	Dimer	-7.62	QHD43415.1	Pocket4	SARS-CoV-2	PDB	1
53	Guanylate kinase		-7.59	Q16774	Pocket1	human	PDB	2
54	Non-structural protein 10		-7.56	P0DTC1	Pocket1	SARS-CoV-2	PDB	5
55	ORF7a protein		-7.42	P0DTC7	Pocket1	SARS-CoV-2	PDB	1
56	Non-structural protein 9	Monomer	-7.28	QHD43415.1	Pocket1	SARS-CoV-2	PDB	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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