D3Targets-2019-nCoV

D3Docking

Job Title:title_210411133602

Job File:ivermectin1-mol2.mol2

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

Molecular Descriptors:Molecular Weight: 874.51
Lipid-Water partition: 5.6
Number of Hydrogen Bond Acceptors: 14
Number of Hydrogen Bond Donors: 3
Number of Rotatable Bonds: 8
Number of Heavy Atoms: 62
Number of Aliphatic Rings of a Molecular: 7
Number of Aromatic Rings of a Molecular: 0
Topological Polar Suface Area: 170.06
Druglikeness: Maybe bad

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	3C-like proteinase	Dimer	-13.41	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
2	Transmembrane protease serine 2		-12.28	O15393	Pocket1	human	Robetta	1
3	RNA-dependent RNA polymerase	+RNA & +Mg	-12.27	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
4	1-phosphatidylinositol 3-phosphate 5-kinase		-11.66	Q9Y2I7	Pocket1	human	PDB	1
5	Spike protein	Open	-11.52	QHD43416.1	Pocket2	SARS-CoV-2	PDB	1
6	Complement Component 5	Monomer	-11.43	P01031	Pocket1	human	PDB	1
7	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-11.29	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
8	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-11.09	/	Pocket1	human	PDB	1
9	Nucleocapsid phosphoprotein	C terminal & Monomer	-10.96	P0DTC9	Pocket1	SARS-CoV-2	PDB	1
10	Spike protein	Closed	-10.95	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	1
11	Spike protein	Closed	-10.92	QHD43416.1	Pocket2	SARS-CoV-2	PDB	1
12	RNA-dependent RNA polymerase	Only Nsp12 & MD	-10.91	P0DTD1	Pocket4	SARS-CoV-2	Molecular Dynamics	1
13	Spike protein S2 subunit		-10.83	/	Pocket1	SARS-CoV-2	PDB	1
14	Non-structural protein 4		-10.82	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	1
15	Furin		-10.77	P09958	Pocket1	human	PDB	1
16	Non-structural protein 2		-10.48	QHD43415.1	Pocket2	SARS-CoV-2	Robetta	1
17	Papain-like proteinase	Trimer	-10.46	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
18	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-10.46	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
19	Angiotensin converting enzyme 2		-10.4	P59594	Pocket1	human	PDB	1
20	Complement Component 3		-10.35	P01024	Pocket1	human	PDB	1
21	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-10.23	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	2
22	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-10.21	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	2
23	ORF1ab 5325-5925 Helicase	Dimer	-10.2	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
24	Nonstructural protein NS8	Dimer	-10.17	A0A6C0N6C6	Pocket2	SARS-CoV-2	PDB	1
25	Complement Component 5	Dimer	-10.05	P01031	Pocket1	human	PDB	1
26	3C-like proteinase	MD	-10.03	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
27	Spike protein	Open	-10.01	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	1
28	Nonstructural protein NS8	Monomer	-9.99	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	1
29	RNA-dependent RNA polymerase		-9.94	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
30	Envelope protein	Pentamer	-9.92	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	1
31	Nucleocapsid phosphoprotein	N terminal	-9.88	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	1
32	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-9.85	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
33	2'-O-Methyltransferase		-9.84	P0DTD1	Pocket1	SARS-CoV-2	PDB	1
34	Uridylate-specific endoribonuclease	Dimer	-9.8	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
35	Nucleocapsid phosphoprotein	C terminal	-9.74	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	1
36	Uridylate-specific endoribonuclease	Monomer	-9.74	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
37	RAC-beta serine/threonine-protein kinase		-9.59	P31751	Pocket1	human	PDB	2
38	Glycogen synthase kinase-3 beta		-9.52	P49841	Pocket3	human	PDB	1
39	AP2-associated protein kinase 1		-9.51	Q2M2I8	Pocket1	human	PDB	1
40	3C-like proteinase	MD	-9.5	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
41	Elongation factor 1-alpha 1		-9.42	P68104	Pocket2	human	PDB	1
42	Non-structural protein 10		-9.39	P0DTC1	Pocket1	SARS-CoV-2	PDB	1
43	Nucleocapsid phosphoprotein	N terminal & Tetramer	-9.35	QHD43423.2	Pocket1	SARS-CoV-2	PDB	2
44	Tyrosine-protein kinase ABL2		-9.25	P42684	Pocket1	human	PDB	5
45	3C-like proteinase	MD	-9.24	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
46	Eukaryotic initiation factor 4A-I		-9.18	P60842	Pocket1	human	PDB	2
47	Tyrosine-protein kinase receptor UFO		-9.12	P30530	Pocket2	human	PDB	1
48	Heat shock protein 90		-9.1	P07900	Pocket3	human	PDB	2
49	RAC-alpha serine/threonine-protein kinase		-9.06	P31749	Pocket5	human	PDB	1
50	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-9.06	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
51	Cathepsin L		-9.05	P07711	Pocket2	human	PDB	1
52	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-9.02	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	7
53	Guanylate kinase		-8.86	Q16774	Pocket1	human	PDB	1
54	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-8.85	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	8
55	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-8.69	P53779	Pocket1	human	PDB	8
56	Sigma-1 receptor		-8.61	Q99720	Pocket1	human	PDB	1
57	Dihydroorotate dehydrogenase		-8.6	Q02127	Pocket3	human	PDB	2
58	Caveolin-2		-8.58	P51636	Pocket1	human	Robetta	14
59	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-8.56	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
60	Disintegrin and metalloproteinase domain-containing protein 17		-8.56	P78536	Pocket1	human	Swiss-model	3
61	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-8.53	P78536	Pocket1	human		3
62	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-8.51	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
63	ADP ribose phosphatase	Dimer	-8.45	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
64	Non-structural protein 7 + Non-structural protein 8	Complex	-8.39	P0DTC1	Pocket1	SARS-CoV-2	PDB	2
65	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-8.38	P45984	Pocket1	human	Swiss-model	15
66	C type lectin domain family 4 member M		-8.37	Q9H2X3	Pocket1	human	PDB	1
67	Non-structural protein 6		-8.36	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	2
68	3C-like proteinase	MD	-8.3	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	4
69	ADP ribose phosphatase	Monomer	-8.24	QHD43415.1	Pocket1	SARS-CoV-2	PDB	14
70	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-8.15	P45983	Pocket1	human	Swiss-model	19
71	Heterogeneous nuclear ribonucleoprotein A1		-8.05	P09651	Pocket1	human	PDB	13
72	RAC-gamma serine/threonine-protein kinase		-8	Q9Y243	Pocket1	human	PDB	1
73	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-7.97	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
74	Non-structural protein 9	Dimer	-7.95	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
75	Calnexin		-7.9	P27824	Pocket1	human	Swiss-model	2
76	Papain-like protease	Monomer	-7.88	QHD43415.1	Pocket5	SARS-CoV-2	PDB	2
77	Calnexin	+Ca	-7.85	P27823	Pocket2	human		2
78	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-7.83	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	2
79	cGMP-specific 3',5'-cyclic phosphodiesterase		-7.76	O76074	Pocket2	human	PDB	1
80	Nucleocapsid phosphoprotein	N terminal & Monomer	-7.75	QHD43423.2	Pocket1	SARS-CoV-2	PDB	1
81	Nucleocapsid phosphoprotein	C terminal & Dimer	-7.63	P0DTC9	Pocket2	SARS-CoV-2	PDB	4
82	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-7.62	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	1
83	3C-like proteinase	Monomer	-7.61	QHD43415.1	Pocket1	SARS-CoV-2	PDB	3
84	Envelope protein	Pentamer	-7.59	P0DTC4	Pocket1	SARS-CoV-2	PDB	24
85	Spike protein-heptad repeat 1		-7.46	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	3
86	Envelope protein	Monomer	-7.42	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	1
87	Cyclophilin A		-7.16	P62937	Pocket1	human	PDB	7
88	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-7.11	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	1
89	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-6.9	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	2
90	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-6.68	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	5
91	Non-structural protein 9	Monomer	-6.42	QHD43415.1	Pocket1	SARS-CoV-2	PDB	15
92	Basigin		-6.04	P35613	Pocket1	human	PDB	10
93	ORF7a protein		-5.1	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	30
94	ORF7a protein		7.77	P0DTC7	Pocket1	SARS-CoV-2	PDB	100

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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