D3Targets-2019-nCoV

D3Docking

Job Title:betanin_d3_targets

Job File:betanin.sdf

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

Molecular Descriptors:Molecular Weight: 550.14
Lipid-Water partition: -3.7
Number of Hydrogen Bond Acceptors: 12
Number of Hydrogen Bond Donors: 8
Number of Rotatable Bonds: 7
Number of Heavy Atoms: 39
Number of Aliphatic Rings of a Molecular: 3
Number of Aromatic Rings of a Molecular: 1
Topological Polar Suface Area: 249.38
Druglikeness: Maybe bad

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	cGMP-specific 3',5'-cyclic phosphodiesterase		-13.81	O76074	Pocket1	human	PDB	1
2	RAC-alpha serine/threonine-protein kinase		-12.28	P31749	Pocket1	human	PDB	1
3	1-phosphatidylinositol 3-phosphate 5-kinase		-12.24	Q9Y2I7	Pocket2	human	PDB	1
4	Eukaryotic initiation factor 4A-I		-11.67	P60842	Pocket2	human	PDB	1
5	RNA-dependent RNA polymerase	+RNA & +Mg	-11.54	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
6	Elongation factor 1-alpha 1		-10.91	P68104	Pocket1	human	PDB	1
7	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-10.65	P53779	Pocket1	human	PDB	1
8	Spike protein	Closed	-10.47	QHD43416.1	Pocket2	SARS-CoV-2	PDB	1
9	3C-like proteinase	Dimer	-10.46	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
10	Uridylate-specific endoribonuclease	Monomer	-10.45	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
11	Uridylate-specific endoribonuclease	Dimer	-10.39	QHD43415.1	Pocket3	SARS-CoV-2	PDB	1
12	ADP ribose phosphatase	Dimer	-10.39	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
13	ADP ribose phosphatase	Monomer	-10.38	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
14	Spike protein	Open	-10.37	QHD43416.1	Pocket1	SARS-CoV-2	PDB	1
15	RNA-dependent RNA polymerase		-10.34	QHD43415.1	Pocket3	SARS-CoV-2	PDB	1
16	Furin		-10.28	P09958	Pocket1	human	PDB	1
17	Papain-like proteinase	Trimer	-10.15	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
18	Angiotensin converting enzyme 2		-10.13	P59594	Pocket1	human	PDB	1
19	Complement Component 5	Dimer	-10.11	P01031	Pocket1	human	PDB	1
20	Nucleocapsid phosphoprotein	N terminal & Tetramer	-10.04	QHD43423.2	Pocket1	SARS-CoV-2	PDB	1
21	2'-O-Methyltransferase		-9.93	P0DTD1	Pocket1	SARS-CoV-2	PDB	1
22	RAC-beta serine/threonine-protein kinase		-9.92	P31751	Pocket1	human	PDB	2
23	AP2-associated protein kinase 1		-9.92	Q2M2I8	Pocket1	human	PDB	1
24	Complement Component 3		-9.84	P01024	Pocket1	human	PDB	1
25	Dihydroorotate dehydrogenase		-9.72	Q02127	Pocket1	human	PDB	11
26	Glycogen synthase kinase-3 beta		-9.67	P49841	Pocket1	human	PDB	3
27	Complement Component 5	Monomer	-9.65	P01031	Pocket1	human	PDB	2
28	Tyrosine-protein kinase receptor UFO		-9.6	P30530	Pocket1	human	PDB	1
29	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-9.6	/	Pocket1	human	PDB	2
30	Nucleocapsid phosphoprotein	C terminal & Monomer	-9.48	P0DTC9	Pocket1	SARS-CoV-2	PDB	1
31	Spike protein S2 subunit		-9.46	/	Pocket1	SARS-CoV-2	PDB	1
32	Non-structural protein 10		-9.42	P0DTC1	Pocket1	SARS-CoV-2	PDB	1
33	Non-structural protein 7 + Non-structural protein 8	Complex	-9.41	P0DTC1	Pocket1	SARS-CoV-2	PDB	1
34	Nonstructural protein NS8	Dimer	-9.32	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	2
35	Envelope protein	Pentamer	-9.28	P0DTC4	Pocket1	SARS-CoV-2	PDB	6
36	Nucleocapsid phosphoprotein	C terminal & Dimer	-9.11	P0DTC9	Pocket3	SARS-CoV-2	PDB	1
37	Cyclophilin A		-9.1	P62937	Pocket1	human	PDB	2
38	Heterogeneous nuclear ribonucleoprotein A1		-9.06	P09651	Pocket1	human	PDB	3
39	Sigma-1 receptor		-9.05	Q99720	Pocket2	human	PDB	17
40	Tyrosine-protein kinase ABL2		-9	P42684	Pocket1	human	PDB	5
41	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-8.82	P78536	Pocket1	human		2
42	3C-like proteinase	Monomer	-8.79	QHD43415.1	Pocket5	SARS-CoV-2	PDB	2
43	Cathepsin L		-8.77	P07711	Pocket1	human	PDB	1
44	RAC-gamma serine/threonine-protein kinase		-8.73	Q9Y243	Pocket1	human	PDB	1
45	Plasminogen activator inhibitor 1	Monomer	-8.73	P05121	Pocket9	human	PDB	1
46	Nucleocapsid phosphoprotein	N terminal & Monomer	-8.61	QHD43423.2	Pocket1	SARS-CoV-2	PDB	1
47	Heat shock protein 90		-8.6	P07900	Pocket3	human	PDB	3
48	Nonstructural protein NS8	Monomer	-8.47	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	1
49	Guanylate kinase		-8.4	Q16774	Pocket1	human	PDB	1
50	Papain-like protease	Monomer	-8.14	QHD43415.1	Pocket5	SARS-CoV-2	PDB	2
51	C type lectin domain family 4 member M		-8.06	Q9H2X3	Pocket1	human	PDB	2
52	Basigin		-7.9	P35613	Pocket2	human	PDB	1
53	Non-structural protein 9	Dimer	-7.81	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
54	ORF7a protein		-7.72	P0DTC7	Pocket1	SARS-CoV-2	PDB	1
55	Calnexin	+Ca	-7.61	P27823	Pocket1	human		2
56	Non-structural protein 9	Monomer	-7	QHD43415.1	Pocket1	SARS-CoV-2	PDB	6

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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