D3Targets-2019-nCoV

D3Docking

Job Title:title_201224211139

Job File:Kaempferol-3-O-rutinoside.sdf

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

Molecular Descriptors:Molecular Weight: 594.16
Lipid-Water partition: -1.39
Number of Hydrogen Bond Acceptors: 15
Number of Hydrogen Bond Donors: 9
Number of Rotatable Bonds: 6
Number of Heavy Atoms: 42
Number of Aliphatic Rings of a Molecular: 2
Number of Aromatic Rings of a Molecular: 3
Topological Polar Suface Area: 249.2
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		-14.65	O76074	Pocket1	human	PDB	1
2	RAC-alpha serine/threonine-protein kinase		-13.37	P31749	Pocket1	human	PDB	1
3	RNA-dependent RNA polymerase	+RNA & +Mg	-12.82	QHD43415.1	Pocket6	SARS-CoV-2	PDB	1
4	3C-like proteinase	Dimer	-12.56	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
5	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-12.14	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
6	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-11.85	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
7	Complement Component 5	Dimer	-11.85	P01031	Pocket1	human	PDB	1
8	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-11.82	P45983	Pocket1	human	Swiss-model	1
9	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-11.8	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
10	Papain-like proteinase	Trimer	-11.77	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
11	RNA-dependent RNA polymerase		-11.55	QHD43415.1	Pocket4	SARS-CoV-2	PDB	1
12	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-11.54	P45984	Pocket1	human	Swiss-model	1
13	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-11.45	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
14	Nucleocapsid phosphoprotein	N terminal	-11.43	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	1
15	Nucleocapsid phosphoprotein	C terminal & Dimer	-11.42	P0DTC9	Pocket2	SARS-CoV-2	PDB	1
16	Spike protein	Open	-11.29	QHD43416.1	Pocket2	SARS-CoV-2	PDB	1
17	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-11.28	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
18	Spike protein	Closed	-11.27	QHD43416.1	Pocket1	SARS-CoV-2	PDB	1
19	Uridylate-specific endoribonuclease	Dimer	-11.24	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
20	RAC-beta serine/threonine-protein kinase		-11.21	P31751	Pocket1	human	PDB	1
21	Uridylate-specific endoribonuclease	Monomer	-11.2	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
22	Angiotensin converting enzyme 2		-11.12	P59594	Pocket1	human	PDB	1
23	Glycogen synthase kinase-3 beta		-11.09	P49841	Pocket1	human	PDB	1
24	Non-structural protein 2		-11.01	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	1
25	Transmembrane protease serine 2		-10.95	O15393	Pocket1	human	Robetta	1
26	Caveolin-2		-10.95	P51636	Pocket1	human	Robetta	1
27	ADP ribose phosphatase	Dimer	-10.94	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
28	Complement Component 5	Monomer	-10.87	P01031	Pocket1	human	PDB	1
29	AP2-associated protein kinase 1		-10.87	Q2M2I8	Pocket1	human	PDB	1
30	RNA-dependent RNA polymerase	Only Nsp12 & MD	-10.86	P0DTD1	Pocket4	SARS-CoV-2	Molecular Dynamics	1
31	Nucleocapsid phosphoprotein	N terminal & Tetramer	-10.86	QHD43423.2	Pocket1	SARS-CoV-2	PDB	1
32	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-10.81	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
33	Eukaryotic initiation factor 4A-I		-10.8	P60842	Pocket1	human	PDB	1
34	Spike protein	Closed	-10.79	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	1
35	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-10.69	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
36	Spike protein S2 subunit		-10.69	/	Pocket1	SARS-CoV-2	PDB	1
37	Nonstructural protein NS8	Dimer	-10.69	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	1
38	Non-structural protein 4		-10.68	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	1
39	Complement Component 3		-10.64	P01024	Pocket1	human	PDB	1
40	Heterogeneous nuclear ribonucleoprotein A1		-10.63	P09651	Pocket1	human	PDB	1
41	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-10.62	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
42	Furin		-10.55	P09958	Pocket1	human	PDB	1
43	2'-O-Methyltransferase		-10.54	P0DTD1	Pocket1	SARS-CoV-2	PDB	1
44	3C-like proteinase	MD	-10.53	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
45	3C-like proteinase	MD	-10.51	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
46	ORF1ab 5325-5925 Helicase	Dimer	-10.48	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
47	ADP ribose phosphatase	Monomer	-10.45	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
48	RAC-gamma serine/threonine-protein kinase		-10.42	Q9Y243	Pocket1	human	PDB	1
49	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-10.42	P53779	Pocket1	human	PDB	1
50	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-10.34	/	Pocket1	human	PDB	1
51	Dihydroorotate dehydrogenase		-10.33	Q02127	Pocket2	human	PDB	1
52	Tyrosine-protein kinase ABL2		-10.31	P42684	Pocket1	human	PDB	1
53	Nucleocapsid phosphoprotein	C terminal & Monomer	-10.29	P0DTC9	Pocket1	SARS-CoV-2	PDB	1
54	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-10.23	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
55	Cyclophilin A		-10.2	P62937	Pocket1	human	PDB	1
56	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-10.02	P78536	Pocket1	human		1
57	Spike protein-heptad repeat 1		-10.01	QHD43416.1	Pocket3	SARS-CoV-2	Swiss-model	1
58	Disintegrin and metalloproteinase domain-containing protein 17		-9.96	P78536	Pocket1	human	Swiss-model	1
59	Nucleocapsid phosphoprotein	N terminal & Monomer	-9.92	QHD43423.2	Pocket1	SARS-CoV-2	PDB	1
60	Envelope protein	Pentamer	-9.86	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	1
61	Spike protein	Open	-9.75	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	1
62	Calnexin		-9.49	P27824	Pocket4	human	Swiss-model	1
63	3C-like proteinase	MD	-9.38	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
64	Non-structural protein 7 + Non-structural protein 8	Complex	-9.38	P0DTC1	Pocket3	SARS-CoV-2	PDB	1
65	3C-like proteinase	Monomer	-9.38	QHD43415.1	Pocket5	SARS-CoV-2	PDB	1
66	3C-like proteinase	MD	-9.38	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
67	Cathepsin L		-9.35	P07711	Pocket1	human	PDB	1
68	Nonstructural protein NS8	Monomer	-9.28	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	1
69	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-9.27	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	2
70	Non-structural protein 6		-9.18	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	1
71	Non-structural protein 9	Dimer	-9.02	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
72	Nucleocapsid phosphoprotein	C terminal	-8.89	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	2
73	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-8.73	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
74	Calnexin	+Ca	-8.68	P27823	Pocket1	human		1
75	Non-structural protein 10		-8.55	P0DTC1	Pocket1	SARS-CoV-2	PDB	1
76	Papain-like protease	Monomer	-8.46	QHD43415.1	Pocket5	SARS-CoV-2	PDB	1
77	C type lectin domain family 4 member M		-8.36	Q9H2X3	Pocket1	human	PDB	1
78	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-8.3	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
79	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-8.28	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	3
80	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-8.27	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
81	Non-structural protein 9	Monomer	-8.12	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
82	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-8.11	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
83	ORF7a protein		-7.38	P0DTC7	Pocket1	SARS-CoV-2	PDB	1
84	Envelope protein	Monomer	-7.21	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	2
85	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-7.08	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
86	ORF7a protein		-6.68	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	2

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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