D3Targets-2019-nCoV

D3Docking

Job Title:favMD

Job File:fav.sdf

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

Molecular Descriptors:Molecular Weight: 157.03
Lipid-Water partition: -0.58
Number of Hydrogen Bond Acceptors: 4
Number of Hydrogen Bond Donors: 2
Number of Rotatable Bonds: 1
Number of Heavy Atoms: 11
Number of Aliphatic Rings of a Molecular: 0
Number of Aromatic Rings of a Molecular: 1
Topological Polar Suface Area: 89.1
Druglikeness: Excellent

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-7.13	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	34
2	RNA-dependent RNA polymerase	+RNA & +Mg	-7	QHD43415.1	Pocket6	SARS-CoV-2	PDB	60
3	RNA-dependent RNA polymerase	Only Nsp12 & MD	-6.87	P0DTD1	Pocket3	SARS-CoV-2	Molecular Dynamics	31
4	Spike protein	Closed	-6.87	QHD43416.1	Pocket4	SARS-CoV-2	PDB	22
5	Spike protein	Open	-6.76	QHD43416.1	Pocket11	SARS-CoV-2	Swiss-model	4
6	Spike protein	Open	-6.73	QHD43416.1	Pocket2	SARS-CoV-2	PDB	44
7	RNA-dependent RNA polymerase		-6.7	QHD43415.1	Pocket13	SARS-CoV-2	PDB	2
8	Uridylate-specific endoribonuclease	Dimer	-6.67	QHD43415.1	Pocket3	SARS-CoV-2	PDB	39
9	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-6.67	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	30
10	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-6.66	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	30
11	Uridylate-specific endoribonuclease	Monomer	-6.61	QHD43415.1	Pocket1	SARS-CoV-2	PDB	37
12	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-6.54	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	56
13	Nucleocapsid phosphoprotein	N terminal & Tetramer	-6.53	QHD43423.2	Pocket1	SARS-CoV-2	PDB	47
14	Non-structural protein 2		-6.48	QHD43415.1	Pocket6	SARS-CoV-2	Robetta	5
15	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-6.44	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	40
16	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-6.35	QHD43415.1	Pocket8	SARS-CoV-2	Swiss-model	2
17	Spike protein-heptad repeat 1		-6.34	QHD43416.1	Pocket8	SARS-CoV-2	Swiss-model	3
18	ORF1ab 5325-5925 Helicase	Dimer	-6.28	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	49
19	Spike protein S2 subunit		-6.26	/	Pocket1	SARS-CoV-2	PDB	29
20	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-6.21	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	45
21	2'-O-Methyltransferase		-6.19	P0DTD1	Pocket8	SARS-CoV-2	PDB	26
22	3C-like proteinase	Dimer	-6.17	QHD43415.1	Pocket2	SARS-CoV-2	PDB	42
23	Papain-like proteinase	Trimer	-6.14	QHD43415.1	Pocket8	SARS-CoV-2	PDB	36
24	Spike protein	Closed	-6.13	QHD43416.1	Pocket17	SARS-CoV-2	Swiss-model	6
25	ADP ribose phosphatase	Monomer	-6.11	QHD43415.1	Pocket1	SARS-CoV-2	PDB	68
26	ADP ribose phosphatase	Dimer	-6.1	QHD43415.1	Pocket3	SARS-CoV-2	PDB	67
27	3C-like proteinase	Monomer	-6.08	QHD43415.1	Pocket2	SARS-CoV-2	PDB	45
28	3C-like proteinase	MD	-5.95	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	40
29	Nucleocapsid phosphoprotein	N terminal & Monomer	-5.93	QHD43423.2	Pocket1	SARS-CoV-2	PDB	26
30	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-5.92	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	46
31	Non-structural protein 4		-5.9	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	61
32	Non-structural protein 7 + Non-structural protein 8	Complex	-5.82	P0DTC1	Pocket1	SARS-CoV-2	PDB	44
33	Non-structural protein 9	Dimer	-5.82	QHD43415.1	Pocket4	SARS-CoV-2	PDB	20
34	3C-like proteinase	MD	-5.8	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	44
35	3C-like proteinase	MD	-5.75	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	29
36	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-5.71	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	51
37	Papain-like protease	Monomer	-5.68	QHD43415.1	Pocket9	SARS-CoV-2	PDB	23
38	Non-structural protein 6		-5.66	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	54
39	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-5.62	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	65
40	Nonstructural protein NS8	Dimer	-5.58	A0A6C0N6C6	Pocket5	SARS-CoV-2	PDB	53
41	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-5.56	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	26
42	Nucleocapsid phosphoprotein	C terminal & Dimer	-5.52	P0DTC9	Pocket2	SARS-CoV-2	PDB	42
43	3C-like proteinase	MD	-5.38	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	51
44	Nonstructural protein NS8	Monomer	-5.24	A0A6C0N6C6	Pocket2	SARS-CoV-2	PDB	67
45	Envelope protein	Pentamer	-5.22	P0DTC4	Pocket1	SARS-CoV-2	PDB	73
46	ORF7a protein		-5.21	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	22
47	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-5.16	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	39
48	Non-structural protein 9	Monomer	-5.15	QHD43415.1	Pocket1	SARS-CoV-2	PDB	56
49	Nucleocapsid phosphoprotein	C terminal & Monomer	-5.1	P0DTC9	Pocket2	SARS-CoV-2	PDB	56
50	Nucleocapsid phosphoprotein	N terminal	-5.08	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	73
51	Non-structural protein 10		-5.07	P0DTC1	Pocket1	SARS-CoV-2	PDB	64
52	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-5.01	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	61
53	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-4.92	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	34
54	Envelope protein	Pentamer	-4.83	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	75
55	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-4.79	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	58
56	Nucleocapsid phosphoprotein	C terminal	-4.76	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	72
57	ORF7a protein		-4.73	P0DTC7	Pocket1	SARS-CoV-2	PDB	54
58	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-4.31	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	66
59	Envelope protein	Monomer	-4.14	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	64

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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