D3Targets-2019-nCoV

D3Docking

Job Title:Piperidine

Job File:ginger.sdf

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

Molecular Descriptors:Molecular Weight: 194.09
Lipid-Water partition: 1.92
Number of Hydrogen Bond Acceptors: 3
Number of Hydrogen Bond Donors: 1
Number of Rotatable Bonds: 4
Number of Heavy Atoms: 14
Number of Aliphatic Rings of a Molecular: 0
Number of Aromatic Rings of a Molecular: 1
Topological Polar Suface Area: 46.53
Druglikeness: Excellent

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	Dihydroorotate dehydrogenase		-8.19	Q02127	Pocket1	human	PDB	34
2	Tyrosine-protein kinase ABL2		-7.52	P42684	Pocket1	human	PDB	28
3	RNA-dependent RNA polymerase	+RNA & +Mg	-7.45	QHD43415.1	Pocket6	SARS-CoV-2	PDB	48
4	ADP ribose phosphatase	Monomer	-7.43	QHD43415.1	Pocket1	SARS-CoV-2	PDB	33
5	ADP ribose phosphatase	Dimer	-7.4	QHD43415.1	Pocket2	SARS-CoV-2	PDB	33
6	cGMP-specific 3',5'-cyclic phosphodiesterase		-7.32	O76074	Pocket1	human	PDB	51
7	Nucleocapsid phosphoprotein	N terminal & Tetramer	-7	QHD43423.2	Pocket2	SARS-CoV-2	PDB	31
8	Complement Component 3		-6.99	P01024	Pocket15	human	PDB	10
9	Spike protein	Open	-6.96	QHD43416.1	Pocket2	SARS-CoV-2	PDB	36
10	Spike protein	Closed	-6.84	QHD43416.1	Pocket1	SARS-CoV-2	PDB	31
11	Uridylate-specific endoribonuclease	Dimer	-6.83	QHD43415.1	Pocket2	SARS-CoV-2	PDB	34
12	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-6.8	P45983	Pocket1	human	Swiss-model	41
13	Uridylate-specific endoribonuclease	Monomer	-6.77	QHD43415.1	Pocket1	SARS-CoV-2	PDB	35
14	RAC-alpha serine/threonine-protein kinase		-6.77	P31749	Pocket1	human	PDB	54
15	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-6.74	P78536	Pocket1	human		41
16	Non-structural protein 2		-6.74	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	47
17	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-6.72	P45984	Pocket1	human	Swiss-model	47
18	Complement Component 5	Dimer	-6.68	P01031	Pocket1	human	PDB	43
19	Spike protein	Open	-6.67	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	41
20	Disintegrin and metalloproteinase domain-containing protein 17		-6.67	P78536	Pocket1	human	Swiss-model	40
21	Complement Component 5	Monomer	-6.66	P01031	Pocket1	human	PDB	49
22	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-6.65	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	51
23	Angiotensin converting enzyme 2		-6.63	P59594	Pocket3	human	PDB	7
24	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-6.62	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	52
25	ORF1ab 5325-5925 Helicase	Dimer	-6.57	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	42
26	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-6.56	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model	30
27	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-6.56	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model	30
28	Non-structural protein 4		-6.53	QHD43415.1	Pocket2	SARS-CoV-2	Robetta	37
29	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-6.45	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	47
30	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-6.44	P53779	Pocket1	human	PDB	43
31	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-6.4	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	56
32	Heterogeneous nuclear ribonucleoprotein A1		-6.39	P09651	Pocket2	human	PDB	45
33	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-6.37	/	Pocket1	human	PDB	42
34	Nucleocapsid phosphoprotein	N terminal	-6.32	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	47
35	RAC-beta serine/threonine-protein kinase		-6.3	P31751	Pocket1	human	PDB	49
36	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-6.23	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	54
37	Papain-like proteinase	Trimer	-6.21	QHD43415.1	Pocket3	SARS-CoV-2	PDB	44
38	Non-structural protein 9	Dimer	-6.2	QHD43415.1	Pocket3	SARS-CoV-2	PDB	19
39	Glycogen synthase kinase-3 beta		-6.19	P49841	Pocket1	human	PDB	48
40	Nucleocapsid phosphoprotein	C terminal	-6.17	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	38
41	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-6.16	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	47
42	Caveolin-2		-6.15	P51636	Pocket1	human	Robetta	52
43	Non-structural protein 9	Monomer	-6.12	QHD43415.1	Pocket1	SARS-CoV-2	PDB	23
44	Spike protein	Closed	-6.09	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	45
45	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-6.06	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	29
46	Furin		-6.05	P09958	Pocket1	human	PDB	53
47	Eukaryotic initiation factor 4A-I		-6.02	P60842	Pocket3	human	PDB	56
48	Calnexin		-5.93	P27824	Pocket4	human	Swiss-model	55
49	Transmembrane protease serine 2		-5.93	O15393	Pocket6	human	Robetta	38
50	RNA-dependent RNA polymerase		-5.92	QHD43415.1	Pocket19	SARS-CoV-2	PDB	37
51	3C-like proteinase	Monomer	-5.91	QHD43415.1	Pocket2	SARS-CoV-2	PDB	49
52	3C-like proteinase	MD	-5.9	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	43
53	Cathepsin L		-5.85	P07711	Pocket1	human	PDB	31
54	Calnexin	+Ca	-5.81	P27823	Pocket4	human		53
55	Envelope protein	Pentamer	-5.81	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	54
56	3C-like proteinase	Dimer	-5.74	QHD43415.1	Pocket2	SARS-CoV-2	PDB	51
57	Spike protein S2 subunit		-5.74	/	Pocket2	SARS-CoV-2	PDB	50
58	AP2-associated protein kinase 1		-5.73	Q2M2I8	Pocket1	human	PDB	50
59	Papain-like protease	Monomer	-5.71	QHD43415.1	Pocket5	SARS-CoV-2	PDB	41
60	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-5.7	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	44
61	Non-structural protein 6		-5.69	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	53
62	RAC-gamma serine/threonine-protein kinase		-5.6	Q9Y243	Pocket1	human	PDB	44
63	3C-like proteinase	MD	-5.58	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	53
64	3C-like proteinase	MD	-5.53	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	35
65	3C-like proteinase	MD	-5.52	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	51
66	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-5.51	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	59
67	Spike protein-heptad repeat 1		-5.51	QHD43416.1	Pocket12	SARS-CoV-2	Swiss-model	40
68	Cyclophilin A		-5.47	P62937	Pocket1	human	PDB	62
69	Nucleocapsid phosphoprotein	N terminal & Monomer	-5.43	QHD43423.2	Pocket1	SARS-CoV-2	PDB	39
70	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-5.41	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	63
71	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-5.17	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	48
72	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-5.16	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	48
73	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-4.99	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	56
74	C type lectin domain family 4 member M		-4.9	Q9H2X3	Pocket2	human	PDB	39
75	Envelope protein	Monomer	-4.76	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	34
76	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-4.69	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	48
77	ORF7a protein		-4.66	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	49

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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