D3Targets-2019-nCoV

D3Docking

Job Title:MDKa

Job File:MDKaempferol.sdf

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

Molecular Descriptors:Molecular Weight: 286.05
Lipid-Water partition: 2.28
Number of Hydrogen Bond Acceptors: 6
Number of Hydrogen Bond Donors: 4
Number of Rotatable Bonds: 1
Number of Heavy Atoms: 21
Number of Aliphatic Rings of a Molecular: 0
Number of Aromatic Rings of a Molecular: 3
Topological Polar Suface Area: 111.13
Druglikeness: Excellent

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	cGMP-specific 3',5'-cyclic phosphodiesterase		-11.56	O76074	Pocket1	human	PDB	2
2	Non-structural protein 2		-10.44	QHD43415.1	Pocket2	SARS-CoV-2	Robetta	1
3	RAC-alpha serine/threonine-protein kinase		-10.42	P31749	Pocket1	human	PDB	4
4	Dihydroorotate dehydrogenase		-10.37	Q02127	Pocket1	human	PDB	6
5	RNA-dependent RNA polymerase	+RNA & +Mg	-10.3	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
6	Non-structural protein 4		-10.23	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	1
7	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-10.05	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
8	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-9.77	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
9	ADP ribose phosphatase	Monomer	-9.68	QHD43415.1	Pocket1	SARS-CoV-2	PDB	3
10	ADP ribose phosphatase	Dimer	-9.64	QHD43415.1	Pocket3	SARS-CoV-2	PDB	3
11	Eukaryotic initiation factor 4A-I		-9.53	P60842	Pocket2	human	PDB	4
12	Spike protein	Open	-9.51	QHD43416.1	Pocket8	SARS-CoV-2	PDB	1
13	Spike protein	Closed	-9.43	QHD43416.1	Pocket2	SARS-CoV-2	PDB	1
14	RAC-beta serine/threonine-protein kinase		-9.39	P31751	Pocket1	human	PDB	3
15	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-9.38	P45984	Pocket1	human	Swiss-model	4
16	Complement Component 5	Dimer	-9.35	P01031	Pocket8	human	PDB	2
17	Uridylate-specific endoribonuclease	Monomer	-9.29	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
18	Uridylate-specific endoribonuclease	Dimer	-9.28	QHD43415.1	Pocket5	SARS-CoV-2	PDB	1
19	Tyrosine-protein kinase ABL2		-9.26	P42684	Pocket1	human	PDB	5
20	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-9.25	P45983	Pocket1	human	Swiss-model	2
21	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-9.25	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	7
22	Nucleocapsid phosphoprotein	N terminal	-9.18	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	4
23	Caveolin-2		-9.11	P51636	Pocket1	human	Robetta	8
24	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-9.07	P78536	Pocket1	human		2
25	Disintegrin and metalloproteinase domain-containing protein 17		-9	P78536	Pocket1	human	Swiss-model	2
26	Glycogen synthase kinase-3 beta		-8.94	P49841	Pocket1	human	PDB	4
27	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-8.89	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	3
28	Heterogeneous nuclear ribonucleoprotein A1		-8.86	P09651	Pocket2	human	PDB	1
29	Complement Component 5	Monomer	-8.85	P01031	Pocket1	human	PDB	7
30	Papain-like proteinase	Trimer	-8.82	QHD43415.1	Pocket1	SARS-CoV-2	PDB	4
31	3C-like proteinase	MD	-8.79	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	2
32	ORF1ab 5325-5925 Helicase	Dimer	-8.75	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
33	Nucleocapsid phosphoprotein	N terminal & Tetramer	-8.75	QHD43423.2	Pocket2	SARS-CoV-2	PDB	2
34	AP2-associated protein kinase 1		-8.67	Q2M2I8	Pocket1	human	PDB	2
35	Transmembrane protease serine 2		-8.64	O15393	Pocket1	human	Robetta	3
36	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-8.64	P53779	Pocket1	human	PDB	8
37	Envelope protein	Pentamer	-8.6	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	5
38	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-8.6	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
39	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-8.58	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	7
40	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-8.58	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
41	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-8.55	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
42	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-8.54	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	4
43	Complement Component 3		-8.44	P01024	Pocket8	human	PDB	2
44	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-8.44	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
45	3C-like proteinase	Dimer	-8.44	QHD43415.1	Pocket1	SARS-CoV-2	PDB	6
46	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-8.41	/	Pocket1	human	PDB	5
47	3C-like proteinase	MD	-8.37	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
48	Cathepsin L		-8.28	P07711	Pocket2	human	PDB	2
49	RNA-dependent RNA polymerase		-8.25	QHD43415.1	Pocket19	SARS-CoV-2	PDB	2
50	Nucleocapsid phosphoprotein	N terminal & Monomer	-8.24	QHD43423.2	Pocket1	SARS-CoV-2	PDB	1
51	Spike protein	Closed	-8.22	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	5
52	Spike protein S2 subunit		-8.21	/	Pocket1	SARS-CoV-2	PDB	4
53	Angiotensin converting enzyme 2		-8.19	P59594	Pocket1	human	PDB	8
54	Spike protein-heptad repeat 1		-8.1	QHD43416.1	Pocket3	SARS-CoV-2	Swiss-model	1
55	Calnexin		-8.06	P27824	Pocket4	human	Swiss-model	2
56	Furin		-7.95	P09958	Pocket3	human	PDB	3
57	3C-like proteinase	Monomer	-7.94	QHD43415.1	Pocket2	SARS-CoV-2	PDB	5
58	Non-structural protein 6		-7.88	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	7
59	Calnexin	+Ca	-7.87	P27823	Pocket4	human		2
60	3C-like proteinase	MD	-7.84	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
61	Spike protein	Open	-7.8	QHD43416.1	Pocket3	SARS-CoV-2	Swiss-model	2
62	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-7.8	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
63	3C-like proteinase	MD	-7.79	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
64	RAC-gamma serine/threonine-protein kinase		-7.78	Q9Y243	Pocket1	human	PDB	2
65	Cyclophilin A		-7.75	P62937	Pocket1	human	PDB	4
66	C type lectin domain family 4 member M		-7.65	Q9H2X3	Pocket2	human	PDB	1
67	Papain-like protease	Monomer	-7.55	QHD43415.1	Pocket5	SARS-CoV-2	PDB	4
68	Nucleocapsid phosphoprotein	C terminal	-7.51	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	13
69	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-7.47	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	1
70	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-7.44	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	3
71	Non-structural protein 9	Dimer	-7.4	QHD43415.1	Pocket2	SARS-CoV-2	PDB	4
72	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-7.33	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	5
73	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-6.95	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	5
74	Non-structural protein 9	Monomer	-6.94	QHD43415.1	Pocket1	SARS-CoV-2	PDB	6
75	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-6.74	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	2
76	Envelope protein	Monomer	-5.88	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	9
77	ORF7a protein		-5.74	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	10

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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