D3Targets-2019-nCoV

D3Docking

Job Title:title_210602110101

Job File:lopinavir.sdf

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

Molecular Descriptors:Molecular Weight: 628.36
Lipid-Water partition: 4.33
Number of Hydrogen Bond Acceptors: 5
Number of Hydrogen Bond Donors: 4
Number of Rotatable Bonds: 15
Number of Heavy Atoms: 46
Number of Aliphatic Rings of a Molecular: 1
Number of Aromatic Rings of a Molecular: 3
Topological Polar Suface Area: 120
Druglikeness: Maybe bad

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	RAC-alpha serine/threonine-protein kinase		-11.66	P31749	Pocket1	human	PDB	1
2	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-10.41	P45984	Pocket1	human	Swiss-model	1
3	3C-like proteinase	Dimer	-10.21	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
4	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-10.17	P53779	Pocket1	human	PDB	1
5	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-10.06	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
6	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-10	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
7	1-phosphatidylinositol 3-phosphate 5-kinase		-9.96	Q9Y2I7	Pocket6	human	PDB	3
8	Non-structural protein 4		-9.89	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	1
9	Elongation factor 1-alpha 1		-9.74	P68104	Pocket1	human	PDB	1
10	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-9.71	P45983	Pocket1	human	Swiss-model	2
11	Nucleocapsid phosphoprotein	C terminal & Monomer	-9.67	P0DTC9	Pocket1	SARS-CoV-2	PDB	1
12	ADP ribose phosphatase	Monomer	-9.59	QHD43415.1	Pocket1	SARS-CoV-2	PDB	3
13	Spike protein	Open	-9.59	QHD43416.1	Pocket2	SARS-CoV-2	PDB	4
14	RNA-dependent RNA polymerase	+RNA & +Mg	-9.58	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
15	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-9.57	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
16	cGMP-specific 3',5'-cyclic phosphodiesterase		-9.54	O76074	Pocket1	human	PDB	19
17	Spike protein	Closed	-9.52	QHD43416.1	Pocket1	SARS-CoV-2	PDB	2
18	Caveolin-2		-9.43	P51636	Pocket1	human	Robetta	4
19	Transmembrane protease serine 2		-9.42	O15393	Pocket1	human	Robetta	1
20	Papain-like proteinase	Trimer	-9.41	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
21	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-9.37	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	5
22	Nucleocapsid phosphoprotein	N terminal	-9.37	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	3
23	RNA-dependent RNA polymerase	Only Nsp12 & MD	-9.33	P0DTD1	Pocket2	SARS-CoV-2	Molecular Dynamics	1
24	Glycogen synthase kinase-3 beta		-9.16	P49841	Pocket1	human	PDB	4
25	RAC-beta serine/threonine-protein kinase		-9.15	P31751	Pocket1	human	PDB	3
26	Tyrosine-protein kinase ABL2		-9.14	P42684	Pocket1	human	PDB	5
27	Complement Component 5	Monomer	-9.14	P01031	Pocket1	human	PDB	4
28	RNA-dependent RNA polymerase		-9.13	QHD43415.1	Pocket3	SARS-CoV-2	PDB	1
29	Envelope protein	Pentamer	-9.11	P0DTC4	Pocket1	SARS-CoV-2	PDB	7
30	Envelope protein	Pentamer	-9.08	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	2
31	ADP ribose phosphatase	Dimer	-9.04	QHD43415.1	Pocket2	SARS-CoV-2	PDB	5
32	Dihydroorotate dehydrogenase		-9.02	Q02127	Pocket2	human	PDB	3
33	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-8.99	/	Pocket1	human	PDB	2
34	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-8.97	P78536	Pocket1	human		2
35	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-8.96	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
36	Angiotensin converting enzyme 2		-8.94	P59594	Pocket1	human	PDB	3
37	Nucleocapsid phosphoprotein	C terminal	-8.93	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	2
38	Heterogeneous nuclear ribonucleoprotein A1		-8.88	P09651	Pocket1	human	PDB	4
39	ORF1ab 5325-5925 Helicase	Dimer	-8.88	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
40	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-8.85	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	6
41	Disintegrin and metalloproteinase domain-containing protein 17		-8.8	P78536	Pocket1	human	Swiss-model	2
42	Complement Component 5	Dimer	-8.78	P01031	Pocket6	human	PDB	2
43	Uridylate-specific endoribonuclease	Monomer	-8.77	QHD43415.1	Pocket1	SARS-CoV-2	PDB	4
44	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-8.68	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
45	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-8.63	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	3
46	Spike protein	Closed	-8.61	QHD43416.1	Pocket5	SARS-CoV-2	Swiss-model	1
47	Tyrosine-protein kinase receptor UFO		-8.58	P30530	Pocket1	human	PDB	1
48	Nucleocapsid phosphoprotein	N terminal & Tetramer	-8.58	QHD43423.2	Pocket1	SARS-CoV-2	PDB	4
49	Complement Component 3		-8.55	P01024	Pocket2	human	PDB	2
50	AP2-associated protein kinase 1		-8.51	Q2M2I8	Pocket5	human	PDB	2
51	Non-structural protein 2		-8.5	QHD43415.1	Pocket2	SARS-CoV-2	Robetta	3
52	Uridylate-specific endoribonuclease	Dimer	-8.34	QHD43415.1	Pocket2	SARS-CoV-2	PDB	9
53	Heat shock protein 90		-8.28	P07900	Pocket3	human	PDB	3
54	Nonstructural protein NS8	Dimer	-8.24	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	7
55	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-8.23	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
56	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-8.18	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	10
57	Non-structural protein 9	Dimer	-8.16	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
58	3C-like proteinase	MD	-8.14	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	2
59	Spike protein-heptad repeat 1		-8.11	QHD43416.1	Pocket3	SARS-CoV-2	Swiss-model	1
60	Spike protein S2 subunit		-8.09	/	Pocket1	SARS-CoV-2	PDB	4
61	2'-O-Methyltransferase		-8.08	P0DTD1	Pocket1	SARS-CoV-2	PDB	4
62	Eukaryotic initiation factor 4A-I		-8.03	P60842	Pocket2	human	PDB	22
63	Non-structural protein 10		-8.03	P0DTC1	Pocket1	SARS-CoV-2	PDB	3
64	3C-like proteinase	MD	-8.01	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	4
65	Furin		-7.97	P09958	Pocket1	human	PDB	9
66	Spike protein	Open	-7.95	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	14
67	Sigma-1 receptor		-7.88	Q99720	Pocket1	human	PDB	2
68	Nonstructural protein NS8	Monomer	-7.86	A0A6C0N6C6	Pocket2	SARS-CoV-2	PDB	5
69	Non-structural protein 7 + Non-structural protein 8	Complex	-7.83	P0DTC1	Pocket1	SARS-CoV-2	PDB	3
70	Non-structural protein 9	Monomer	-7.82	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
71	3C-like proteinase	Monomer	-7.81	QHD43415.1	Pocket1	SARS-CoV-2	PDB	3
72	Non-structural protein 6		-7.76	QHD43415.1	Pocket2	SARS-CoV-2	Robetta	4
73	3C-like proteinase	MD	-7.73	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
74	Nucleocapsid phosphoprotein	C terminal & Dimer	-7.67	P0DTC9	Pocket1	SARS-CoV-2	PDB	6
75	3C-like proteinase	MD	-7.56	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	5
76	Papain-like protease	Monomer	-7.47	QHD43415.1	Pocket5	SARS-CoV-2	PDB	5
77	Cyclophilin A		-7.43	P62937	Pocket1	human	PDB	7
78	C type lectin domain family 4 member M		-7.38	Q9H2X3	Pocket1	human	PDB	2
79	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-7.34	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	7
80	Guanylate kinase		-7.31	Q16774	Pocket1	human	PDB	4
81	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-7.29	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	4
82	RAC-gamma serine/threonine-protein kinase		-7.2	Q9Y243	Pocket1	human	PDB	7
83	Nucleocapsid phosphoprotein	N terminal & Monomer	-7.12	QHD43423.2	Pocket1	SARS-CoV-2	PDB	4
84	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-7.08	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	1
85	Calnexin		-7.05	P27824	Pocket4	human	Swiss-model	10
86	Cathepsin L		-7.05	P07711	Pocket1	human	PDB	6
87	Calnexin	+Ca	-6.97	P27823	Pocket1	human		3
88	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-6.94	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
89	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-6.84	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	10
90	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-6.57	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	7
91	Basigin		-6.45	P35613	Pocket2	human	PDB	4
92	Envelope protein	Monomer	-6.36	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	4
93	ORF7a protein		-5.98	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	5
94	ORF7a protein		-5.18	P0DTC7	Pocket1	SARS-CoV-2	PDB	34

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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