D3Targets-2019-nCoV

D3Docking

Job Title:title_220708212002

Job File:DDAPG.mol2

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

Molecular Descriptors:Molecular Weight: 432.11
Lipid-Water partition: 2.32
Number of Hydrogen Bond Acceptors: 10
Number of Hydrogen Bond Donors: 6
Number of Rotatable Bonds: 6
Number of Heavy Atoms: 31
Number of Aliphatic Rings of a Molecular: 0
Number of Aromatic Rings of a Molecular: 2
Topological Polar Suface Area: 189.66
Druglikeness: Good

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-9.55	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
2	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-9.45	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
3	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-9.43	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	3
4	Spike protein	Closed	-9.4	QHD43416.1	Pocket2	SARS-CoV-2	PDB	2
5	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-9.29	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
6	3C-like proteinase	Dimer	-9.28	QHD43415.1	Pocket2	SARS-CoV-2	PDB	2
7	Nucleocapsid phosphoprotein	N terminal & Tetramer	-9.27	QHD43423.2	Pocket1	SARS-CoV-2	PDB	2
8	RNA-dependent RNA polymerase	Only Nsp12 & MD	-9.17	P0DTD1	Pocket2	SARS-CoV-2	Molecular Dynamics	1
9	Non-structural protein 2		-9.12	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	4
10	Spike protein	Open	-9.1	QHD43416.1	Pocket1	SARS-CoV-2	PDB	2
11	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-9.09	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	9
12	ORF1ab 5325-5925 Helicase	Dimer	-9.06	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
13	Non-structural protein 4		-9	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	7
14	RNA-dependent RNA polymerase	+RNA & +Mg	-8.9	QHD43415.1	Pocket6	SARS-CoV-2	PDB	11
15	Papain-like proteinase	Trimer	-8.82	QHD43415.1	Pocket1	SARS-CoV-2	PDB	4
16	Nucleocapsid phosphoprotein	N terminal	-8.78	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	8
17	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-8.63	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
18	Spike protein	Open	-8.53	QHD43416.1	Pocket12	SARS-CoV-2	Swiss-model	1
19	ADP ribose phosphatase	Monomer	-8.44	QHD43415.1	Pocket1	SARS-CoV-2	PDB	13
20	ADP ribose phosphatase	Dimer	-8.42	QHD43415.1	Pocket2	SARS-CoV-2	PDB	12
21	RNA-dependent RNA polymerase		-8.36	QHD43415.1	Pocket19	SARS-CoV-2	PDB	1
22	Spike protein S2 subunit		-8.3	/	Pocket1	SARS-CoV-2	PDB	3
23	Nonstructural protein NS8	Dimer	-8.27	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	7
24	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-8.27	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	10
25	3C-like proteinase	MD	-8.17	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
26	Uridylate-specific endoribonuclease	Monomer	-8.12	QHD43415.1	Pocket1	SARS-CoV-2	PDB	9
27	Uridylate-specific endoribonuclease	Dimer	-8.1	QHD43415.1	Pocket3	SARS-CoV-2	PDB	10
28	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-8.07	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
29	2'-O-Methyltransferase		-8.03	P0DTD1	Pocket1	SARS-CoV-2	PDB	4
30	Non-structural protein 7 + Non-structural protein 8	Complex	-7.98	P0DTC1	Pocket1	SARS-CoV-2	PDB	3
31	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-7.93	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	5
32	Non-structural protein 6		-7.9	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	7
33	Spike protein	Closed	-7.88	QHD43416.1	Pocket5	SARS-CoV-2	Swiss-model	3
34	3C-like proteinase	MD	-7.76	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	4
35	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-7.73	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	11
36	Nucleocapsid phosphoprotein	C terminal & Monomer	-7.72	P0DTC9	Pocket1	SARS-CoV-2	PDB	18
37	3C-like proteinase	MD	-7.68	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
38	Nucleocapsid phosphoprotein	C terminal & Dimer	-7.66	P0DTC9	Pocket4	SARS-CoV-2	PDB	2
39	Nonstructural protein NS8	Monomer	-7.52	A0A6C0N6C6	Pocket3	SARS-CoV-2	PDB	1
40	Envelope protein	Pentamer	-7.51	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	18
41	Non-structural protein 10		-7.42	P0DTC1	Pocket1	SARS-CoV-2	PDB	7
42	Envelope protein	Pentamer	-7.35	P0DTC4	Pocket1	SARS-CoV-2	PDB	27
43	3C-like proteinase	Monomer	-7.35	QHD43415.1	Pocket1	SARS-CoV-2	PDB	5
44	3C-like proteinase	MD	-7.28	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	13
45	Papain-like protease	Monomer	-7.1	QHD43415.1	Pocket5	SARS-CoV-2	PDB	8
46	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-7.06	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	9
47	Non-structural protein 9	Dimer	-6.75	QHD43415.1	Pocket2	SARS-CoV-2	PDB	17
48	Nucleocapsid phosphoprotein	C terminal	-6.73	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	28
49	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-6.67	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	15
50	Non-structural protein 9	Monomer	-6.65	QHD43415.1	Pocket1	SARS-CoV-2	PDB	10
51	Nucleocapsid phosphoprotein	N terminal & Monomer	-6.63	QHD43423.2	Pocket1	SARS-CoV-2	PDB	8
52	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-6.61	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	18
53	Spike protein-heptad repeat 1		-6.49	QHD43416.1	Pocket12	SARS-CoV-2	Swiss-model	13
54	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-6.48	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
55	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-6.45	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	11
56	Envelope protein	Monomer	-6.03	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	7
57	ORF7a protein		-5.97	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	6
58	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-5.73	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	23
59	ORF7a protein		-5.57	P0DTC7	Pocket1	SARS-CoV-2	PDB	23

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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