D3Targets-2019-nCoV

D3Docking

Job Title:chebulagicacid

Job File:chebulagicacid.sdf

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

Molecular Descriptors:Molecular Weight: 954.1
Lipid-Water partition: -0
Number of Hydrogen Bond Acceptors: 26
Number of Hydrogen Bond Donors: 13
Number of Rotatable Bonds: 4
Number of Heavy Atoms: 68
Number of Aliphatic Rings of a Molecular: 4
Number of Aromatic Rings of a Molecular: 4
Topological Polar Suface Area: 447.09
Druglikeness: Maybe bad

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	RNA-dependent RNA polymerase	+RNA & +Mg	-17.55	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
2	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-15.44	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
3	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-14.62	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
4	Spike protein	Open	-14.62	QHD43416.1	Pocket2	SARS-CoV-2	PDB	1
5	Transmembrane protease serine 2		-14.6	O15393	Pocket1	human	Robetta	1
6	Spike protein S2 subunit		-14.14	/	Pocket1	SARS-CoV-2	PDB	1
7	Spike protein	Closed	-14.08	QHD43416.1	Pocket1	SARS-CoV-2	PDB	1
8	Papain-like proteinase	Trimer	-14.03	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
9	Non-structural protein 4		-13.96	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	1
10	Complement Component 5	Monomer	-13.66	P01031	Pocket1	human	PDB	1
11	Complement Component 5	Dimer	-13.63	P01031	Pocket1	human	PDB	1
12	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-13.6	/	Pocket1	human	PDB	1
13	Non-structural protein 2		-13.54	QHD43415.1	Pocket2	SARS-CoV-2	Robetta	1
14	3C-like proteinase	Dimer	-13.26	QHD43415.1	Pocket4	SARS-CoV-2	PDB	1
15	Angiotensin converting enzyme 2		-13.26	P59594	Pocket1	human	PDB	1
16	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-13.24	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	1
17	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-13.15	P45984	Pocket1	human	Swiss-model	1
18	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-13.12	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	1
19	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-13.04	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
20	RNA-dependent RNA polymerase		-12.97	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
21	ORF1ab 5325-5925 Helicase	Dimer	-12.96	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
22	Tyrosine-protein kinase ABL2		-12.76	P42684	Pocket1	human	PDB	1
23	Caveolin-2		-12.63	P51636	Pocket1	human	Robetta	1
24	Spike protein	Open	-12.55	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	1
25	RAC-beta serine/threonine-protein kinase		-12.53	P31751	Pocket1	human	PDB	1
26	Complement Component 3		-12.41	P01024	Pocket1	human	PDB	1
27	Furin		-12.38	P09958	Pocket1	human	PDB	1
28	Nucleocapsid phosphoprotein	N terminal & Tetramer	-12.36	QHD43423.2	Pocket1	SARS-CoV-2	PDB	1
29	3C-like proteinase	MD	-12.31	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
30	Uridylate-specific endoribonuclease	Dimer	-12.24	QHD43415.1	Pocket3	SARS-CoV-2	PDB	1
31	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-12.07	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	1
32	Uridylate-specific endoribonuclease	Monomer	-12.02	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
33	Nucleocapsid phosphoprotein	C terminal	-11.99	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	1
34	3C-like proteinase	MD	-11.92	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
35	Eukaryotic initiation factor 4A-I		-11.84	P60842	Pocket1	human	PDB	1
36	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-11.79	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
37	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-11.76	P53779	Pocket1	human	PDB	1
38	RAC-alpha serine/threonine-protein kinase		-11.64	P31749	Pocket1	human	PDB	1
39	Spike protein	Closed	-11.57	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	1
40	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-11.51	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
41	ADP ribose phosphatase	Dimer	-11.49	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
42	Cyclophilin A		-11.49	P62937	Pocket1	human	PDB	1
43	ADP ribose phosphatase	Monomer	-11.37	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
44	Envelope protein	Pentamer	-11.29	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	1
45	Heterogeneous nuclear ribonucleoprotein A1		-11.24	P09651	Pocket2	human	PDB	1
46	3C-like proteinase	MD	-11.2	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
47	Dihydroorotate dehydrogenase		-11.19	Q02127	Pocket3	human	PDB	1
48	Glycogen synthase kinase-3 beta		-11.17	P49841	Pocket1	human	PDB	1
49	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-11.05	P78536	Pocket1	human		1
50	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-10.99	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
51	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-10.84	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
52	AP2-associated protein kinase 1		-10.83	Q2M2I8	Pocket1	human	PDB	1
53	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-10.8	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	1
54	Disintegrin and metalloproteinase domain-containing protein 17		-10.79	P78536	Pocket1	human	Swiss-model	1
55	3C-like proteinase	Monomer	-10.73	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
56	cGMP-specific 3',5'-cyclic phosphodiesterase		-10.69	O76074	Pocket6	human	PDB	1
57	Nucleocapsid phosphoprotein	N terminal & Monomer	-10.58	QHD43423.2	Pocket1	SARS-CoV-2	PDB	1
58	Non-structural protein 9	Dimer	-10.54	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
59	Cathepsin L		-10.39	P07711	Pocket2	human	PDB	1
60	3C-like proteinase	MD	-10.35	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
61	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-10.3	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	1
62	Calnexin		-10.27	P27824	Pocket2	human	Swiss-model	1
63	Calnexin	+Ca	-10.26	P27823	Pocket2	human		1
64	Nucleocapsid phosphoprotein	N terminal	-9.98	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	1
65	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-9.91	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	1
66	Papain-like protease	Monomer	-9.66	QHD43415.1	Pocket4	SARS-CoV-2	PDB	1
67	Non-structural protein 6		-9.56	QHD43415.1	Pocket3	SARS-CoV-2	Robetta	1
68	C type lectin domain family 4 member M		-9.5	Q9H2X3	Pocket1	human	PDB	1
69	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-9.32	P45983	Pocket1	human	Swiss-model	2
70	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-9.29	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
71	Spike protein-heptad repeat 1		-9.03	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	1
72	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-8.72	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	1
73	Non-structural protein 9	Monomer	-8.49	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
74	RAC-gamma serine/threonine-protein kinase		-8.17	Q9Y243	Pocket1	human	PDB	1
75	Envelope protein	Monomer	-8.06	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	1
76	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-6.28	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	13
77	ORF7a protein		-4.75	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	48

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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