D3Targets-2019-nCoV

D3Docking

Job Title:Piperidine

Job File:Piperidine.sdf

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

Molecular Descriptors:Molecular Weight: 85.09
Lipid-Water partition: 0.76
Number of Hydrogen Bond Acceptors: 1
Number of Hydrogen Bond Donors: 1
Number of Rotatable Bonds: 0
Number of Heavy Atoms: 6
Number of Aliphatic Rings of a Molecular: 1
Number of Aromatic Rings of a Molecular: 0
Topological Polar Suface Area: 12.03
Druglikeness: Excellent

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	RNA-dependent RNA polymerase	+RNA & +Mg	-4.76	QHD43415.1	Pocket5	SARS-CoV-2	PDB	75
2	Spike protein S2 subunit		-4.57	/	Pocket1	SARS-CoV-2	PDB	85
3	Complement Component 3		-4.49	P01024	Pocket6	human	PDB	85
4	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-4.49	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	91
5	Dihydroorotate dehydrogenase		-4.41	Q02127	Pocket1	human	PDB	93
6	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-4.4	P45984	Pocket1	human	Swiss-model	90
7	Complement Component 5	Monomer	-4.31	P01031	Pocket11	human	PDB	73
8	Complement Component 5	Dimer	-4.3	P01031	Pocket16	human	PDB	75
9	cGMP-specific 3',5'-cyclic phosphodiesterase		-4.29	O76074	Pocket1	human	PDB	92
10	RAC-alpha serine/threonine-protein kinase		-4.26	P31749	Pocket1	human	PDB	93
11	Spike protein	Open	-4.25	QHD43416.1	Pocket5	SARS-CoV-2	Swiss-model	92
12	Spike protein-heptad repeat 1		-4.23	QHD43416.1	Pocket11	SARS-CoV-2	Swiss-model	78
13	Spike protein	Closed	-4.21	QHD43416.1	Pocket5	SARS-CoV-2	PDB	94
14	Spike protein	Open	-4.16	QHD43416.1	Pocket1	SARS-CoV-2	PDB	95
15	Tyrosine-protein kinase ABL2		-4.15	P42684	Pocket1	human	PDB	94
16	RNA-dependent RNA polymerase		-4.12	QHD43415.1	Pocket13	SARS-CoV-2	PDB	83
17	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-4.12	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	93
18	Spike protein	Closed	-4.11	QHD43416.1	Pocket20	SARS-CoV-2	Swiss-model	88
19	Non-structural protein 2		-4.09	QHD43415.1	Pocket2	SARS-CoV-2	Robetta	94
20	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-4.03	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	94
21	Calnexin		-4.01	P27824	Pocket4	human	Swiss-model	92
22	Papain-like proteinase	Trimer	-4	QHD43415.1	Pocket5	SARS-CoV-2	PDB	90
23	Calnexin	+Ca	-4	P27823	Pocket4	human		93
24	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-4	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	90
25	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-3.99	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	95
26	RAC-beta serine/threonine-protein kinase		-3.97	P31751	Pocket8	human	PDB	31
27	ORF1ab 5325-5925 Helicase	Dimer	-3.96	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	94
28	ADP ribose phosphatase	Monomer	-3.95	QHD43415.1	Pocket1	SARS-CoV-2	PDB	94
29	ADP ribose phosphatase	Dimer	-3.94	QHD43415.1	Pocket3	SARS-CoV-2	PDB	95
30	Transmembrane protease serine 2		-3.93	O15393	Pocket1	human	Robetta	96
31	3C-like proteinase	Monomer	-3.93	QHD43415.1	Pocket2	SARS-CoV-2	PDB	95
32	Angiotensin converting enzyme 2		-3.92	P59594	Pocket3	human	PDB	88
33	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-3.9	QHD43415.1	Pocket8	SARS-CoV-2	Swiss-model	85
34	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-3.9	QHD43415.1	Pocket8	SARS-CoV-2	Swiss-model	90
35	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-3.9	QHD43415.1	Pocket8	SARS-CoV-2	Swiss-model	90
36	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-3.89	/	Pocket1	human	PDB	94
37	Non-structural protein 4		-3.87	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	92
38	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-3.87	QHD43415.1	Pocket8	SARS-CoV-2	Swiss-model	82
39	Furin		-3.87	P09958	Pocket1	human	PDB	96
40	Uridylate-specific endoribonuclease	Dimer	-3.84	QHD43415.1	Pocket3	SARS-CoV-2	PDB	95
41	Nucleocapsid phosphoprotein	N terminal & Tetramer	-3.84	QHD43423.2	Pocket1	SARS-CoV-2	PDB	95
42	Uridylate-specific endoribonuclease	Monomer	-3.82	QHD43415.1	Pocket1	SARS-CoV-2	PDB	95
43	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-3.82	P78536	Pocket1	human		94
44	Non-structural protein 6		-3.82	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	91
45	AP2-associated protein kinase 1		-3.81	Q2M2I8	Pocket4	human	PDB	94
46	Heterogeneous nuclear ribonucleoprotein A1		-3.8	P09651	Pocket1	human	PDB	93
47	Disintegrin and metalloproteinase domain-containing protein 17		-3.78	P78536	Pocket1	human	Swiss-model	94
48	Envelope protein	Pentamer	-3.76	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	88
49	Eukaryotic initiation factor 4A-I		-3.76	P60842	Pocket4	human	PDB	94
50	Caveolin-2		-3.73	P51636	Pocket1	human	Robetta	95
51	Non-structural protein 9	Dimer	-3.72	QHD43415.1	Pocket1	SARS-CoV-2	PDB	92
52	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-3.68	P45983	Pocket1	human	Swiss-model	92
53	3C-like proteinase	MD	-3.66	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	95
54	Glycogen synthase kinase-3 beta		-3.65	P49841	Pocket1	human	PDB	93
55	Cathepsin L		-3.62	P07711	Pocket1	human	PDB	95
56	RAC-gamma serine/threonine-protein kinase		-3.62	Q9Y243	Pocket5	human	PDB	91
57	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-3.62	P53779	Pocket1	human	PDB	94
58	ORF7a protein		-3.6	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	92
59	Papain-like protease	Monomer	-3.55	QHD43415.1	Pocket5	SARS-CoV-2	PDB	95
60	3C-like proteinase	MD	-3.55	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	96
61	Cyclophilin A		-3.51	P62937	Pocket1	human	PDB	95
62	Nucleocapsid phosphoprotein	N terminal	-3.5	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	90
63	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-3.49	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	95
64	3C-like proteinase	Dimer	-3.46	QHD43415.1	Pocket1	SARS-CoV-2	PDB	97
65	C type lectin domain family 4 member M		-3.45	Q9H2X3	Pocket1	human	PDB	94
66	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-3.43	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	92
67	Non-structural protein 9	Monomer	-3.38	QHD43415.1	Pocket1	SARS-CoV-2	PDB	95
68	Nucleocapsid phosphoprotein	C terminal	-3.35	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	93
69	3C-like proteinase	MD	-3.35	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	96
70	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-3.27	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	94
71	3C-like proteinase	MD	-3.2	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	95
72	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-3.17	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	90
73	Nucleocapsid phosphoprotein	N terminal & Monomer	-3.15	QHD43423.2	Pocket3	SARS-CoV-2	PDB	93
74	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-3.07	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	95
75	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-3.05	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	94
76	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-2.83	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	95
77	Envelope protein	Monomer	-2.64	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	96

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).

Menu

D3Docking

D3Similarity

D3AI-CoV

D3Pockets

D3AI-Spike

CoViProteins

CoViLigands

D3Docking