D3Targets-2019-nCoV

D3Docking

Job Title:title_220708213331

Job File:MBVG.mol2

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

Molecular Descriptors:Molecular Weight: 210.09
Lipid-Water partition: 2.03
Number of Hydrogen Bond Acceptors: 4
Number of Hydrogen Bond Donors: 3
Number of Rotatable Bonds: 3
Number of Heavy Atoms: 15
Number of Aliphatic Rings of a Molecular: 0
Number of Aromatic Rings of a Molecular: 1
Topological Polar Suface Area: 77.76
Druglikeness: Excellent

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	Dihydroorotate dehydrogenase		-8.26	Q02127	Pocket1	human	PDB	34
2	RNA-dependent RNA polymerase	+RNA & +Mg	-8.11	QHD43415.1	Pocket6	SARS-CoV-2	PDB	33
3	1-phosphatidylinositol 3-phosphate 5-kinase		-8.1	Q9Y2I7	Pocket3	human	PDB	29
4	Non-structural protein 2		-8.05	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	17
5	Elongation factor 1-alpha 1		-7.88	P68104	Pocket5	human	PDB	14
6	cGMP-specific 3',5'-cyclic phosphodiesterase		-7.84	O76074	Pocket1	human	PDB	42
7	Spike protein	Open	-7.67	QHD43416.1	Pocket11	SARS-CoV-2	PDB	13
8	Sigma-1 receptor		-7.6	Q99720	Pocket2	human	PDB	44
9	Anoctamin-6	Monomer	-7.57	Q4KMQ2	Pocket6	human	Swiss-model	14
10	Spike protein	Closed	-7.55	QHD43416.1	Pocket6	SARS-CoV-2	PDB	9
11	RNA-dependent RNA polymerase	Only Nsp12 & MD	-7.51	P0DTD1	Pocket3	SARS-CoV-2	Molecular Dynamics	16
12	Anoctamin-6	Dimer	-7.51	Q4KMQ2	Pocket7	human	Swiss-model	16
13	ADP ribose phosphatase	Dimer	-7.5	QHD43415.1	Pocket2	SARS-CoV-2	PDB	29
14	ADP ribose phosphatase	Monomer	-7.48	QHD43415.1	Pocket1	SARS-CoV-2	PDB	31
15	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-7.42	P45984	Pocket1	human	Swiss-model	32
16	Complement Component 3		-7.38	P01024	Pocket3	human	PDB	7
17	Tyrosine-protein kinase ABL2		-7.36	P42684	Pocket1	human	PDB	32
18	RAC-alpha serine/threonine-protein kinase		-7.32	P31749	Pocket1	human	PDB	43
19	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-7.28	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	37
20	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-7.25	P45983	Pocket1	human	Swiss-model	31
21	Eukaryotic initiation factor 4A-I		-7.22	P60842	Pocket2	human	PDB	33
22	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-7.21	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	27
23	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-7.15	P78536	Pocket1	human		25
24	Nucleocapsid phosphoprotein	N terminal & Tetramer	-7.11	QHD43423.2	Pocket2	SARS-CoV-2	PDB	24
25	Disintegrin and metalloproteinase domain-containing protein 17		-7.07	P78536	Pocket1	human	Swiss-model	26
26	Furin		-7.07	P09958	Pocket1	human	PDB	21
27	Uridylate-specific endoribonuclease	Monomer	-7.01	QHD43415.1	Pocket1	SARS-CoV-2	PDB	29
28	Uridylate-specific endoribonuclease	Dimer	-6.99	QHD43415.1	Pocket2	SARS-CoV-2	PDB	30
29	Complement Component 5	Monomer	-6.98	P01031	Pocket1	human	PDB	38
30	Papain-like proteinase	Trimer	-6.94	QHD43415.1	Pocket3	SARS-CoV-2	PDB	31
31	RAC-beta serine/threonine-protein kinase		-6.93	P31751	Pocket1	human	PDB	35
32	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-6.92	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	43
33	Non-structural protein 4		-6.88	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	42
34	Caveolin-2		-6.87	P51636	Pocket1	human	Robetta	42
35	3C-like proteinase	Monomer	-6.83	QHD43415.1	Pocket2	SARS-CoV-2	PDB	14
36	Nonstructural protein NS8	Dimer	-6.82	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	32
37	ORF1ab 5325-5925 Helicase	Dimer	-6.81	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	32
38	Spike protein-heptad repeat 1		-6.81	QHD43416.1	Pocket8	SARS-CoV-2	Swiss-model	2
39	Spike protein	Closed	-6.81	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	26
40	Transmembrane protease serine 2		-6.77	O15393	Pocket4	human	Robetta	11
41	Heterogeneous nuclear ribonucleoprotein A1		-6.76	P09651	Pocket1	human	PDB	40
42	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-6.76	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	27
43	Complement Component 5	Dimer	-6.74	P01031	Pocket1	human	PDB	42
44	Spike protein	Open	-6.73	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	39
45	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-6.71	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	26
46	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-6.7	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	49
47	Calnexin		-6.68	P27824	Pocket4	human	Swiss-model	22
48	Non-structural protein 7 + Non-structural protein 8	Complex	-6.65	P0DTC1	Pocket3	SARS-CoV-2	PDB	22
49	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-6.57	P53779	Pocket1	human	PDB	42
50	Glycogen synthase kinase-3 beta		-6.56	P49841	Pocket1	human	PDB	41
51	Nucleocapsid phosphoprotein	C terminal & Dimer	-6.54	P0DTC9	Pocket1	SARS-CoV-2	PDB	25
52	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-6.52	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	28
53	Calnexin	+Ca	-6.49	P27823	Pocket4	human		22
54	3C-like proteinase	Dimer	-6.48	QHD43415.1	Pocket1	SARS-CoV-2	PDB	34
55	Nucleocapsid phosphoprotein	N terminal	-6.46	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	45
56	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-6.46	/	Pocket1	human	PDB	39
57	Angiotensin converting enzyme 2		-6.44	P59594	Pocket1	human	PDB	39
58	2'-O-Methyltransferase		-6.41	P0DTD1	Pocket8	SARS-CoV-2	PDB	19
59	Heat shock protein 90		-6.4	P07900	Pocket3	human	PDB	35
60	Non-structural protein 9	Dimer	-6.4	QHD43415.1	Pocket1	SARS-CoV-2	PDB	17
61	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-6.39	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	41
62	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-6.34	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	30
63	AP2-associated protein kinase 1		-6.31	Q2M2I8	Pocket4	human	PDB	21
64	RAC-gamma serine/threonine-protein kinase		-6.3	Q9Y243	Pocket1	human	PDB	19
65	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-6.29	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	52
66	Envelope protein	Pentamer	-6.28	P0DTC4	Pocket1	SARS-CoV-2	PDB	54
67	Non-structural protein 10		-6.26	P0DTC1	Pocket1	SARS-CoV-2	PDB	30
68	Nucleocapsid phosphoprotein	C terminal & Monomer	-6.23	P0DTC9	Pocket1	SARS-CoV-2	PDB	42
69	Tyrosine-protein kinase receptor UFO		-6.18	P30530	Pocket2	human	PDB	31
70	RNA-dependent RNA polymerase		-6.17	QHD43415.1	Pocket3	SARS-CoV-2	PDB	33
71	3C-like proteinase	MD	-6.17	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	34
72	Nucleocapsid phosphoprotein	N terminal & Monomer	-6.15	QHD43423.2	Pocket1	SARS-CoV-2	PDB	23
73	Cyclophilin A		-6.11	P62937	Pocket1	human	PDB	39
74	Papain-like protease	Monomer	-6.11	QHD43415.1	Pocket3	SARS-CoV-2	PDB	15
75	3C-like proteinase	MD	-6.07	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	38
76	Spike protein S2 subunit		-6.04	/	Pocket1	SARS-CoV-2	PDB	38
77	Cathepsin L		-5.95	P07711	Pocket2	human	PDB	30
78	Nonstructural protein NS8	Monomer	-5.94	A0A6C0N6C6	Pocket2	SARS-CoV-2	PDB	44
79	Non-structural protein 6		-5.87	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	49
80	Plasminogen activator inhibitor 1	Monomer	-5.85	P05121	Pocket2	human	PDB	37
81	3C-like proteinase	MD	-5.82	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	44
82	3C-like proteinase	MD	-5.77	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	41
83	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-5.73	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	18
84	Envelope protein	Pentamer	-5.72	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	56
85	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-5.72	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	19
86	Non-structural protein 9	Monomer	-5.67	QHD43415.1	Pocket1	SARS-CoV-2	PDB	38
87	Nucleocapsid phosphoprotein	C terminal	-5.57	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	50
88	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-5.51	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	28
89	Basigin		-5.5	P35613	Pocket1	human	PDB	28
90	ORF7a protein		-5.42	P0DTC7	Pocket1	SARS-CoV-2	PDB	31
91	Guanylate kinase		-5.4	Q16774	Pocket1	human	PDB	38
92	C type lectin domain family 4 member M		-5.38	Q9H2X3	Pocket1	human	PDB	34
93	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-5.36	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	43
94	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-5.34	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	41
95	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-5.23	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	37
96	ORF7a protein		-5.1	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	30
97	Envelope protein	Monomer	-4.87	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	30

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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