D3Targets-2019-nCoV

D3Docking

Job Title:title_220708212800

Job File:DDVPG.mol2

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

Molecular Descriptors:Molecular Weight: 600.29
Lipid-Water partition: 6.43
Number of Hydrogen Bond Acceptors: 10
Number of Hydrogen Bond Donors: 6
Number of Rotatable Bonds: 14
Number of Heavy Atoms: 43
Number of Aliphatic Rings of a Molecular: 0
Number of Aromatic Rings of a Molecular: 2
Topological Polar Suface Area: 189.66
Druglikeness: Maybe bad

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	1-phosphatidylinositol 3-phosphate 5-kinase		-10.63	Q9Y2I7	Pocket2	human	PDB	5
2	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-10.02	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
3	RAC-alpha serine/threonine-protein kinase		-9.99	P31749	Pocket1	human	PDB	8
4	cGMP-specific 3',5'-cyclic phosphodiesterase		-9.78	O76074	Pocket1	human	PDB	17
5	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-9.62	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
6	Complement Component 5	Monomer	-9.41	P01031	Pocket1	human	PDB	3
7	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-9.23	P45984	Pocket1	human	Swiss-model	4
8	3C-like proteinase	Dimer	-9.14	QHD43415.1	Pocket2	SARS-CoV-2	PDB	2
9	Anoctamin-6	Monomer	-9.04	Q4KMQ2	Pocket2	human	Swiss-model	4
10	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-8.94	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
11	Non-structural protein 4		-8.88	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	7
12	Papain-like proteinase	Trimer	-8.85	QHD43415.1	Pocket1	SARS-CoV-2	PDB	4
13	Nucleocapsid phosphoprotein	C terminal & Monomer	-8.82	P0DTC9	Pocket1	SARS-CoV-2	PDB	2
14	RNA-dependent RNA polymerase	+RNA & +Mg	-8.81	QHD43415.1	Pocket1	SARS-CoV-2	PDB	4
15	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-8.77	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
16	Non-structural protein 2		-8.74	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	7
17	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-8.73	/	Pocket1	human	PDB	2
18	RAC-beta serine/threonine-protein kinase		-8.64	P31751	Pocket1	human	PDB	5
19	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-8.64	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	7
20	ORF1ab 5325-5925 Helicase	Dimer	-8.62	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	7
21	Nucleocapsid phosphoprotein	N terminal	-8.55	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	11
22	Angiotensin converting enzyme 2		-8.55	P59594	Pocket1	human	PDB	3
23	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-8.42	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	9
24	Elongation factor 1-alpha 1		-8.37	P68104	Pocket1	human	PDB	9
25	Anoctamin-6	Dimer	-8.36	Q4KMQ2	Pocket1	human	Swiss-model	14
26	Caveolin-2		-8.34	P51636	Pocket1	human	Robetta	19
27	Transmembrane protease serine 2		-8.34	O15393	Pocket1	human	Robetta	5
28	Complement Component 5	Dimer	-8.32	P01031	Pocket1	human	PDB	8
29	Spike protein	Closed	-8.32	QHD43416.1	Pocket2	SARS-CoV-2	PDB	12
30	ADP ribose phosphatase	Dimer	-8.29	QHD43415.1	Pocket3	SARS-CoV-2	PDB	11
31	Complement Component 3		-8.27	P01024	Pocket1	human	PDB	4
32	Heterogeneous nuclear ribonucleoprotein A1		-8.23	P09651	Pocket1	human	PDB	10
33	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-8.23	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
34	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-8.22	P53779	Pocket1	human	PDB	10
35	AP2-associated protein kinase 1		-8.2	Q2M2I8	Pocket8	human	PDB	2
36	Spike protein	Open	-8.15	QHD43416.1	Pocket2	SARS-CoV-2	PDB	14
37	Envelope protein	Pentamer	-8.15	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	11
38	Glycogen synthase kinase-3 beta		-8.13	P49841	Pocket1	human	PDB	10
39	Nonstructural protein NS8	Dimer	-8.11	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	7
40	Eukaryotic initiation factor 4A-I		-8.06	P60842	Pocket1	human	PDB	4
41	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-8.04	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	3
42	ADP ribose phosphatase	Monomer	-8	QHD43415.1	Pocket1	SARS-CoV-2	PDB	19
43	RNA-dependent RNA polymerase		-7.95	QHD43415.1	Pocket3	SARS-CoV-2	PDB	4
44	Spike protein	Closed	-7.93	QHD43416.1	Pocket5	SARS-CoV-2	Swiss-model	3
45	Nucleocapsid phosphoprotein	C terminal	-7.9	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	6
46	Dihydroorotate dehydrogenase		-7.9	Q02127	Pocket2	human	PDB	17
47	3C-like proteinase	MD	-7.79	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
48	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-7.78	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	8
49	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-7.76	P45983	Pocket1	human	Swiss-model	23
50	3C-like proteinase	MD	-7.75	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	9
51	Uridylate-specific endoribonuclease	Dimer	-7.73	QHD43415.1	Pocket3	SARS-CoV-2	PDB	10
52	2'-O-Methyltransferase		-7.73	P0DTD1	Pocket1	SARS-CoV-2	PDB	8
53	RNA-dependent RNA polymerase	Only Nsp12 & MD	-7.7	P0DTD1	Pocket2	SARS-CoV-2	Molecular Dynamics	13
54	Nucleocapsid phosphoprotein	N terminal & Tetramer	-7.7	QHD43423.2	Pocket1	SARS-CoV-2	PDB	18
55	Tyrosine-protein kinase receptor UFO		-7.68	P30530	Pocket1	human	PDB	7
56	Heat shock protein 90		-7.65	P07900	Pocket3	human	PDB	10
57	Cyclophilin A		-7.64	P62937	Pocket1	human	PDB	5
58	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-7.58	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	9
59	Uridylate-specific endoribonuclease	Monomer	-7.55	QHD43415.1	Pocket5	SARS-CoV-2	PDB	4
60	Spike protein	Open	-7.51	QHD43416.1	Pocket12	SARS-CoV-2	Swiss-model	4
61	Sigma-1 receptor		-7.47	Q99720	Pocket1	human	PDB	3
62	Spike protein S2 subunit		-7.45	/	Pocket1	SARS-CoV-2	PDB	10
63	Guanylate kinase		-7.38	Q16774	Pocket1	human	PDB	4
64	Furin		-7.29	P09958	Pocket1	human	PDB	17
65	Plasminogen activator inhibitor 1	Monomer	-7.28	P05121	Pocket2	human	PDB	4
66	Envelope protein	Pentamer	-7.2	P0DTC4	Pocket1	SARS-CoV-2	PDB	34
67	3C-like proteinase	MD	-7.16	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	11
68	Nonstructural protein NS8	Monomer	-7.14	A0A6C0N6C6	Pocket2	SARS-CoV-2	PDB	15
69	Nucleocapsid phosphoprotein	N terminal & Monomer	-7.08	QHD43423.2	Pocket1	SARS-CoV-2	PDB	4
70	Disintegrin and metalloproteinase domain-containing protein 17		-7.08	P78536	Pocket1	human	Swiss-model	26
71	Non-structural protein 10		-7.07	P0DTC1	Pocket1	SARS-CoV-2	PDB	11
72	Papain-like protease	Monomer	-7.06	QHD43415.1	Pocket5	SARS-CoV-2	PDB	9
73	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-7.01	P78536	Pocket1	human		32
74	Non-structural protein 6		-6.98	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	25
75	Tyrosine-protein kinase ABL2		-6.97	P42684	Pocket1	human	PDB	45
76	Spike protein-heptad repeat 1		-6.97	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	6
77	Non-structural protein 9	Dimer	-6.92	QHD43415.1	Pocket2	SARS-CoV-2	PDB	12
78	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-6.9	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	11
79	Cathepsin L		-6.83	P07711	Pocket1	human	PDB	8
80	3C-like proteinase	Monomer	-6.83	QHD43415.1	Pocket2	SARS-CoV-2	PDB	14
81	3C-like proteinase	MD	-6.82	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	4
82	Non-structural protein 7 + Non-structural protein 8	Complex	-6.74	P0DTC1	Pocket1	SARS-CoV-2	PDB	18
83	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-6.73	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	16
84	Calnexin		-6.7	P27824	Pocket2	human	Swiss-model	3
85	RAC-gamma serine/threonine-protein kinase		-6.62	Q9Y243	Pocket1	human	PDB	14
86	Non-structural protein 9	Monomer	-6.57	QHD43415.1	Pocket1	SARS-CoV-2	PDB	13
87	Nucleocapsid phosphoprotein	C terminal & Dimer	-6.56	P0DTC9	Pocket1	SARS-CoV-2	PDB	25
88	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-6.55	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	16
89	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-6.55	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	10
90	C type lectin domain family 4 member M		-6.5	Q9H2X3	Pocket1	human	PDB	4
91	Calnexin	+Ca	-6.41	P27823	Pocket2	human		5
92	Envelope protein	Monomer	-6.34	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	4
93	Basigin		-6.3	P35613	Pocket2	human	PDB	7
94	ORF7a protein		-6.29	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	3
95	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-6.11	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	8
96	ORF7a protein		-5.42	P0DTC7	Pocket1	SARS-CoV-2	PDB	31
97	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-4.94	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	43

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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