D3Targets-2019-nCoV

D3Docking

Job Title:title_211112214051

Job File:Memantince_ProtE_1.mol2

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

Molecular Descriptors:Molecular Weight: 180.17
Lipid-Water partition: 1.98
Number of Hydrogen Bond Acceptors: 0
Number of Hydrogen Bond Donors: 1
Number of Rotatable Bonds: 0
Number of Heavy Atoms: 13
Number of Aliphatic Rings of a Molecular: 4
Number of Aromatic Rings of a Molecular: 0
Topological Polar Suface Area: 27.64
Druglikeness: Excellent

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	1-phosphatidylinositol 3-phosphate 5-kinase		-8.28	Q9Y2I7	Pocket7	human	PDB	18
2	RNA-dependent RNA polymerase	+RNA & +Mg	-7.94	QHD43415.1	Pocket6	SARS-CoV-2	PDB	37
3	RNA-dependent RNA polymerase	Only Nsp12 & MD	-7.82	P0DTD1	Pocket3	SARS-CoV-2	Molecular Dynamics	13
4	Spike protein	Open	-7.63	QHD43416.1	Pocket2	SARS-CoV-2	PDB	23
5	Envelope protein	Pentamer	-7.51	P0DTC4	Pocket1	SARS-CoV-2	PDB	26
6	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-7.46	P45984	Pocket1	human	Swiss-model	31
7	Nucleocapsid phosphoprotein	N terminal & Tetramer	-7.46	QHD43423.2	Pocket1	SARS-CoV-2	PDB	19
8	RAC-alpha serine/threonine-protein kinase		-7.42	P31749	Pocket1	human	PDB	43
9	Dihydroorotate dehydrogenase		-7.3	Q02127	Pocket1	human	PDB	55
10	Heterogeneous nuclear ribonucleoprotein A1		-7.15	P09651	Pocket1	human	PDB	31
11	RAC-beta serine/threonine-protein kinase		-7.14	P31751	Pocket1	human	PDB	30
12	ORF1ab 5325-5925 Helicase	Dimer	-7.1	QHD43415.1	Pocket5	SARS-CoV-2	Swiss-model	34
13	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-7.1	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	35
14	Uridylate-specific endoribonuclease	Dimer	-7.07	QHD43415.1	Pocket2	SARS-CoV-2	PDB	27
15	Spike protein	Closed	-7.06	QHD43416.1	Pocket2	SARS-CoV-2	PDB	32
16	Uridylate-specific endoribonuclease	Monomer	-7.05	QHD43415.1	Pocket1	SARS-CoV-2	PDB	27
17	Non-structural protein 2		-7.01	QHD43415.1	Pocket4	SARS-CoV-2	Robetta	42
18	cGMP-specific 3',5'-cyclic phosphodiesterase		-6.95	O76074	Pocket1	human	PDB	57
19	Caveolin-2		-6.83	P51636	Pocket1	human	Robetta	42
20	Anoctamin-6	Monomer	-6.72	Q4KMQ2	Pocket2	human	Swiss-model	33
21	Complement Component 5	Monomer	-6.71	P01031	Pocket1	human	PDB	48
22	Complement Component 5	Dimer	-6.7	P01031	Pocket1	human	PDB	43
23	Sigma-1 receptor		-6.67	Q99720	Pocket2	human	PDB	63
24	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-6.65	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	48
25	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-6.64	P45983	Pocket3	human	Swiss-model	37
26	Eukaryotic initiation factor 4A-I		-6.62	P60842	Pocket3	human	PDB	36
27	Papain-like proteinase	Trimer	-6.61	QHD43415.1	Pocket1	SARS-CoV-2	PDB	34
28	Complement Component 3		-6.58	P01024	Pocket1	human	PDB	30
29	Envelope protein	Pentamer	-6.54	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	33
30	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-6.52	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	51
31	Transmembrane protease serine 2		-6.49	O15393	Pocket8	human	Robetta	16
32	Elongation factor 1-alpha 1		-6.48	P68104	Pocket5	human	PDB	50
33	Anoctamin-6	Dimer	-6.47	Q4KMQ2	Pocket1	human	Swiss-model	53
34	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-6.46	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	40
35	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-6.45	/	Pocket5	human	PDB	13
36	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-6.38	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	47
37	Non-structural protein 4		-6.32	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	51
38	Furin		-6.29	P09958	Pocket1	human	PDB	41
39	Spike protein	Open	-6.27	QHD43416.1	Pocket10	SARS-CoV-2	Swiss-model	12
40	Spike protein	Closed	-6.26	QHD43416.1	Pocket7	SARS-CoV-2	Swiss-model	12
41	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-6.26	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	38
42	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-6.26	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	38
43	Non-structural protein 6		-6.24	QHD43415.1	Pocket2	SARS-CoV-2	Robetta	23
44	Non-structural protein 10		-6.23	P0DTC1	Pocket1	SARS-CoV-2	PDB	31
45	Tyrosine-protein kinase ABL2		-6.21	P42684	Pocket1	human	PDB	61
46	Nucleocapsid phosphoprotein	N terminal	-6.17	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	50
47	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-6.14	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	31
48	Tyrosine-protein kinase receptor UFO		-6.12	P30530	Pocket2	human	PDB	32
49	3C-like proteinase	MD	-6.11	QHD43415.1	Pocket5	SARS-CoV-2	Swiss-model	12
50	Nucleocapsid phosphoprotein	C terminal & Monomer	-6.1	P0DTC9	Pocket1	SARS-CoV-2	PDB	46
51	ADP ribose phosphatase	Dimer	-6.08	QHD43415.1	Pocket3	SARS-CoV-2	PDB	67
52	ADP ribose phosphatase	Monomer	-6.05	QHD43415.1	Pocket1	SARS-CoV-2	PDB	70
53	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-6.02	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	45
54	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-5.98	P53779	Pocket4	human	PDB	30
55	Heat shock protein 90		-5.97	P07900	Pocket6	human	PDB	30
56	Spike protein-heptad repeat 1		-5.93	QHD43416.1	Pocket8	SARS-CoV-2	Swiss-model	9
57	Nonstructural protein NS8	Dimer	-5.93	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	55
58	Non-structural protein 7 + Non-structural protein 8	Complex	-5.93	P0DTC1	Pocket3	SARS-CoV-2	PDB	43
59	3C-like proteinase	Dimer	-5.92	QHD43415.1	Pocket1	SARS-CoV-2	PDB	48
60	3C-like proteinase	Monomer	-5.9	QHD43415.1	Pocket7	SARS-CoV-2	PDB	25
61	2'-O-Methyltransferase		-5.89	P0DTD1	Pocket4	SARS-CoV-2	PDB	38
62	AP2-associated protein kinase 1		-5.84	Q2M2I8	Pocket1	human	PDB	47
63	Plasminogen activator inhibitor 1	Monomer	-5.83	P05121	Pocket1	human	PDB	34
64	Non-structural protein 9	Dimer	-5.82	QHD43415.1	Pocket2	SARS-CoV-2	PDB	35
65	3C-like proteinase	MD	-5.81	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	44
66	3C-like proteinase	MD	-5.73	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	46
67	Glycogen synthase kinase-3 beta		-5.72	P49841	Pocket3	human	PDB	36
68	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-5.72	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	78
69	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-5.72	P78536	Pocket1	human		69
70	Nucleocapsid phosphoprotein	C terminal	-5.72	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	45
71	Angiotensin converting enzyme 2		-5.71	P59594	Pocket1	human	PDB	63
72	RNA-dependent RNA polymerase		-5.71	QHD43415.1	Pocket3	SARS-CoV-2	PDB	49
73	Calnexin		-5.7	P27824	Pocket4	human	Swiss-model	64
74	Calnexin	+Ca	-5.7	P27823	Pocket4	human		58
75	Nonstructural protein NS8	Monomer	-5.67	A0A6C0N6C6	Pocket3	SARS-CoV-2	PDB	30
76	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-5.67	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	42
77	Disintegrin and metalloproteinase domain-containing protein 17		-5.62	P78536	Pocket1	human	Swiss-model	68
78	Cathepsin L		-5.6	P07711	Pocket2	human	PDB	49
79	Spike protein S2 subunit		-5.54	/	Pocket1	SARS-CoV-2	PDB	57
80	Nucleocapsid phosphoprotein	C terminal & Dimer	-5.51	P0DTC9	Pocket7	SARS-CoV-2	PDB	32
81	RAC-gamma serine/threonine-protein kinase		-5.49	Q9Y243	Pocket1	human	PDB	49
82	Cyclophilin A		-5.48	P62937	Pocket1	human	PDB	62
83	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-5.28	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	34
84	Non-structural protein 9	Monomer	-5.24	QHD43415.1	Pocket2	SARS-CoV-2	PDB	34
85	3C-like proteinase	MD	-5.22	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	53
86	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-5.22	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	37
87	Guanylate kinase		-5.13	Q16774	Pocket1	human	PDB	46
88	Papain-like protease	Monomer	-5.08	QHD43415.1	Pocket1	SARS-CoV-2	PDB	55
89	C type lectin domain family 4 member M		-5.07	Q9H2X3	Pocket1	human	PDB	38
90	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-4.95	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	41
91	Basigin		-4.89	P35613	Pocket1	human	PDB	59
92	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-4.88	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	41
93	Nucleocapsid phosphoprotein	N terminal & Monomer	-4.72	QHD43423.2	Pocket1	SARS-CoV-2	PDB	66
94	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-4.68	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	62
95	ORF7a protein		-4.64	P0DTC7	Pocket1	SARS-CoV-2	PDB	57
96	Envelope protein	Monomer	-4.42	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	51
97	ORF7a protein		-4.09	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	79

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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