D3Targets-2019-nCoV

D3Docking

Job Title:title_heliomycin

Job File:heli.mol2

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

Molecular Descriptors:Molecular Weight: 376.09
Lipid-Water partition: 3.66
Number of Hydrogen Bond Acceptors: 6
Number of Hydrogen Bond Donors: 4
Number of Rotatable Bonds: 0
Number of Heavy Atoms: 28
Number of Aliphatic Rings of a Molecular: 2
Number of Aromatic Rings of a Molecular: 3
Topological Polar Suface Area: 115.06
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		-14.78	O76074	Pocket1	human	PDB	1
2	RAC-alpha serine/threonine-protein kinase		-14.04	P31749	Pocket1	human	PDB	1
3	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-13.45	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
4	Nucleocapsid phosphoprotein	N terminal	-13.18	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	1
5	1-phosphatidylinositol 3-phosphate 5-kinase		-12.66	Q9Y2I7	Pocket2	human	PDB	1
6	Heterogeneous nuclear ribonucleoprotein A1		-12.14	P09651	Pocket2	human	PDB	1
7	ORF1ab 5325-5925 Helicase	Dimer	-12.03	QHD43415.1	Pocket5	SARS-CoV-2	Swiss-model	1
8	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-12.01	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
9	Glycogen synthase kinase-3 beta		-11.68	P49841	Pocket1	human	PDB	1
10	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-11.66	P53779	Pocket1	human	PDB	1
11	Non-structural protein 2		-11.64	QHD43415.1	Pocket3	SARS-CoV-2	Robetta	1
12	Caveolin-2		-11.54	P51636	Pocket1	human	Robetta	1
13	Complement Component 5	Dimer	-11.5	P01031	Pocket1	human	PDB	1
14	Spike protein	Open	-11.48	QHD43416.1	Pocket8	SARS-CoV-2	PDB	1
15	Complement Component 5	Monomer	-11.47	P01031	Pocket1	human	PDB	1
16	Spike protein	Closed	-11.36	QHD43416.1	Pocket1	SARS-CoV-2	PDB	1
17	Anoctamin-6	Dimer	-11.21	Q4KMQ2	Pocket3	human	Swiss-model	1
18	Anoctamin-6	Monomer	-11.17	Q4KMQ2	Pocket5	human	Swiss-model	1
19	Eukaryotic initiation factor 4A-I		-11.11	P60842	Pocket2	human	PDB	1
20	Spike protein S2 subunit		-11.07	/	Pocket1	SARS-CoV-2	PDB	1
21	Nucleocapsid phosphoprotein	C terminal & Monomer	-11.04	P0DTC9	Pocket1	SARS-CoV-2	PDB	1
22	Non-structural protein 4		-10.96	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	1
23	3C-like proteinase	Dimer	-10.85	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
24	Nonstructural protein NS8	Dimer	-10.78	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	1
25	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-10.77	P45983	Pocket1	human	Swiss-model	1
26	AP2-associated protein kinase 1		-10.77	Q2M2I8	Pocket1	human	PDB	1
27	Papain-like proteinase	Trimer	-10.76	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
28	RNA-dependent RNA polymerase	+RNA & +Mg	-10.73	QHD43415.1	Pocket6	SARS-CoV-2	PDB	1
29	Elongation factor 1-alpha 1		-10.71	P68104	Pocket1	human	PDB	1
30	Tyrosine-protein kinase receptor UFO		-10.64	P30530	Pocket1	human	PDB	1
31	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-10.61	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
32	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-10.57	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	1
33	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-10.57	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	1
34	Complement Component 3		-10.48	P01024	Pocket1	human	PDB	1
35	RNA-dependent RNA polymerase	Only Nsp12 & MD	-10.44	P0DTD1	Pocket2	SARS-CoV-2	Molecular Dynamics	1
36	Transmembrane protease serine 2		-10.38	O15393	Pocket2	human	Robetta	1
37	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-10.35	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
38	Furin		-10.25	P09958	Pocket1	human	PDB	1
39	Angiotensin converting enzyme 2		-10.23	P59594	Pocket1	human	PDB	1
40	ADP ribose phosphatase	Monomer	-10.18	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
41	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-10.17	/	Pocket1	human	PDB	1
42	ADP ribose phosphatase	Dimer	-10.11	QHD43415.1	Pocket2	SARS-CoV-2	PDB	2
43	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-10.11	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
44	Plasminogen activator inhibitor 1	Monomer	-10.1	P05121	Pocket3	human	PDB	1
45	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-10.05	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
46	Dihydroorotate dehydrogenase		-9.94	Q02127	Pocket1	human	PDB	11
47	RAC-beta serine/threonine-protein kinase		-9.92	P31751	Pocket1	human	PDB	2
48	3C-like proteinase	MD	-9.87	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
49	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-9.87	P45984	Pocket2	human	Swiss-model	1
50	Spike protein	Closed	-9.85	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	1
51	Cyclophilin A		-9.78	P62937	Pocket1	human	PDB	1
52	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-9.76	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
53	Uridylate-specific endoribonuclease	Dimer	-9.74	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
54	Uridylate-specific endoribonuclease	Monomer	-9.71	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
55	Heat shock protein 90		-9.68	P07900	Pocket3	human	PDB	1
56	2'-O-Methyltransferase		-9.67	P0DTD1	Pocket1	SARS-CoV-2	PDB	1
57	RNA-dependent RNA polymerase		-9.66	QHD43415.1	Pocket4	SARS-CoV-2	PDB	1
58	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-9.66	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
59	Envelope protein	Pentamer	-9.59	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	1
60	Nucleocapsid phosphoprotein	C terminal & Dimer	-9.52	P0DTC9	Pocket4	SARS-CoV-2	PDB	1
61	3C-like proteinase	MD	-9.51	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
62	Nonstructural protein NS8	Monomer	-9.45	A0A6C0N6C6	Pocket2	SARS-CoV-2	PDB	1
63	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-9.42	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
64	Non-structural protein 7 + Non-structural protein 8	Complex	-9.42	P0DTC1	Pocket1	SARS-CoV-2	PDB	1
65	Tyrosine-protein kinase ABL2		-9.37	P42684	Pocket1	human	PDB	4
66	3C-like proteinase	MD	-9.34	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
67	Spike protein	Open	-9.33	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	1
68	Nucleocapsid phosphoprotein	N terminal & Tetramer	-9.21	QHD43423.2	Pocket1	SARS-CoV-2	PDB	2
69	3C-like proteinase	MD	-9.18	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
70	Nucleocapsid phosphoprotein	C terminal	-9.17	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	2
71	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-9.16	P78536	Pocket1	human		1
72	Non-structural protein 10		-9.13	P0DTC1	Pocket1	SARS-CoV-2	PDB	1
73	Disintegrin and metalloproteinase domain-containing protein 17		-9.08	P78536	Pocket1	human	Swiss-model	1
74	Non-structural protein 6		-8.82	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	1
75	Sigma-1 receptor		-8.82	Q99720	Pocket1	human	PDB	1
76	Guanylate kinase		-8.78	Q16774	Pocket1	human	PDB	1
77	3C-like proteinase	Monomer	-8.72	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
78	Nucleocapsid phosphoprotein	N terminal & Monomer	-8.51	QHD43423.2	Pocket1	SARS-CoV-2	PDB	1
79	RAC-gamma serine/threonine-protein kinase		-8.44	Q9Y243	Pocket1	human	PDB	1
80	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-8.36	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	3
81	Calnexin	+Ca	-8.34	P27823	Pocket2	human		1
82	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-8.34	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
83	Non-structural protein 9	Dimer	-8.33	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
84	Calnexin		-8.33	P27824	Pocket2	human	Swiss-model	1
85	Spike protein-heptad repeat 1		-8.29	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	1
86	Papain-like protease	Monomer	-8.26	QHD43415.1	Pocket4	SARS-CoV-2	PDB	1
87	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-8.23	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
88	Basigin		-8.21	P35613	Pocket2	human	PDB	1
89	Non-structural protein 9	Monomer	-8.1	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
90	Cathepsin L		-8.05	P07711	Pocket2	human	PDB	2
91	ORF7a protein		-8.04	P0DTC7	Pocket1	SARS-CoV-2	PDB	1
92	Envelope protein	Pentamer	-7.97	P0DTC4	Pocket1	SARS-CoV-2	PDB	15
93	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-7.71	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
94	C type lectin domain family 4 member M		-7.41	Q9H2X3	Pocket1	human	PDB	2
95	Envelope protein	Monomer	-7.25	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	2
96	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-7.18	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
97	ORF7a protein		-6.69	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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