D3Targets-2019-nCoV

D3Docking

Job Title:1hit4

Job File:4.sdf

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

Molecular Descriptors:Molecular Weight: 367.27
Lipid-Water partition: 4.1
Number of Hydrogen Bond Acceptors: 5
Number of Hydrogen Bond Donors: 2
Number of Rotatable Bonds: 7
Number of Heavy Atoms: 27
Number of Aliphatic Rings of a Molecular: 1
Number of Aromatic Rings of a Molecular: 2
Topological Polar Suface Area: 53.08
Druglikeness: Excellent

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	Sigma-1 receptor		-10.76	Q99720	Pocket2	human	PDB	2
2	RNA-dependent RNA polymerase	+RNA & +Mg	-10.64	QHD43415.1	Pocket6	SARS-CoV-2	PDB	2
3	cGMP-specific 3',5'-cyclic phosphodiesterase		-10.44	O76074	Pocket1	human	PDB	8
4	1-phosphatidylinositol 3-phosphate 5-kinase		-10.25	Q9Y2I7	Pocket2	human	PDB	7
5	RAC-alpha serine/threonine-protein kinase		-10.19	P31749	Pocket1	human	PDB	6
6	Dihydroorotate dehydrogenase		-10.03	Q02127	Pocket1	human	PDB	10
7	Non-structural protein 2		-9.64	QHD43415.1	Pocket4	SARS-CoV-2	Robetta	4
8	Tyrosine-protein kinase ABL2		-9.5	P42684	Pocket1	human	PDB	3
9	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-9.44	P45984	Pocket1	human	Swiss-model	4
10	ADP ribose phosphatase	Monomer	-9.36	QHD43415.1	Pocket1	SARS-CoV-2	PDB	3
11	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-9.28	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	5
12	ADP ribose phosphatase	Dimer	-9.26	QHD43415.1	Pocket2	SARS-CoV-2	PDB	3
13	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-9.21	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	7
14	Non-structural protein 4		-9.14	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	6
15	Complement Component 5	Monomer	-9.09	P01031	Pocket1	human	PDB	4
16	Nonstructural protein NS8	Dimer	-9.09	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	2
17	ORF1ab 5325-5925 Helicase	Dimer	-9.05	QHD43415.1	Pocket5	SARS-CoV-2	Swiss-model	3
18	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-9.05	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	4
19	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-9.01	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	5
20	Complement Component 5	Dimer	-8.97	P01031	Pocket1	human	PDB	5
21	2'-O-Methyltransferase		-8.91	P0DTD1	Pocket1	SARS-CoV-2	PDB	2
22	Caveolin-2		-8.84	P51636	Pocket1	human	Robetta	11
23	Papain-like proteinase	Trimer	-8.83	QHD43415.1	Pocket3	SARS-CoV-2	PDB	2
24	Spike protein	Open	-8.74	QHD43416.1	Pocket2	SARS-CoV-2	PDB	5
25	Envelope protein	Pentamer	-8.65	P0DTC4	Pocket1	SARS-CoV-2	PDB	8
26	Angiotensin converting enzyme 2		-8.62	P59594	Pocket1	human	PDB	3
27	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-8.61	P78536	Pocket1	human		3
28	Disintegrin and metalloproteinase domain-containing protein 17		-8.6	P78536	Pocket1	human	Swiss-model	3
29	3C-like proteinase	Monomer	-8.56	QHD43415.1	Pocket2	SARS-CoV-2	PDB	2
30	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-8.56	P53779	Pocket1	human	PDB	8
31	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-8.53	/	Pocket1	human	PDB	4
32	Elongation factor 1-alpha 1		-8.47	P68104	Pocket5	human	PDB	7
33	3C-like proteinase	Dimer	-8.42	QHD43415.1	Pocket1	SARS-CoV-2	PDB	6
34	Nucleocapsid phosphoprotein	N terminal	-8.42	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	13
35	Envelope protein	Pentamer	-8.34	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	6
36	Heterogeneous nuclear ribonucleoprotein A1		-8.33	P09651	Pocket1	human	PDB	10
37	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-8.32	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
38	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-8.23	P45983	Pocket1	human	Swiss-model	19
39	Eukaryotic initiation factor 4A-I		-8.22	P60842	Pocket2	human	PDB	17
40	Uridylate-specific endoribonuclease	Dimer	-8.22	QHD43415.1	Pocket3	SARS-CoV-2	PDB	9
41	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-8.21	QHD43415.1	Pocket5	SARS-CoV-2	Swiss-model	5
42	Glycogen synthase kinase-3 beta		-8.18	P49841	Pocket1	human	PDB	9
43	3C-like proteinase	MD	-8.17	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	4
44	Transmembrane protease serine 2		-7.99	O15393	Pocket1	human	Robetta	8
45	Nucleocapsid phosphoprotein	N terminal & Tetramer	-7.97	QHD43423.2	Pocket1	SARS-CoV-2	PDB	14
46	Uridylate-specific endoribonuclease	Monomer	-7.96	QHD43415.1	Pocket1	SARS-CoV-2	PDB	11
47	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-7.95	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	9
48	Heat shock protein 90		-7.94	P07900	Pocket3	human	PDB	6
49	RAC-beta serine/threonine-protein kinase		-7.93	P31751	Pocket1	human	PDB	13
50	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-7.9	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	5
51	Spike protein	Closed	-7.81	QHD43416.1	Pocket1	SARS-CoV-2	PDB	13
52	Spike protein	Open	-7.8	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	18
53	Nucleocapsid phosphoprotein	C terminal & Monomer	-7.8	P0DTC9	Pocket1	SARS-CoV-2	PDB	18
54	RNA-dependent RNA polymerase	Only Nsp12 & MD	-7.79	P0DTD1	Pocket2	SARS-CoV-2	Molecular Dynamics	10
55	RNA-dependent RNA polymerase		-7.76	QHD43415.1	Pocket4	SARS-CoV-2	PDB	6
56	Furin		-7.7	P09958	Pocket1	human	PDB	12
57	AP2-associated protein kinase 1		-7.7	Q2M2I8	Pocket1	human	PDB	9
58	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-7.68	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model	13
59	Tyrosine-protein kinase receptor UFO		-7.68	P30530	Pocket2	human	PDB	3
60	Non-structural protein 6		-7.67	QHD43415.1	Pocket3	SARS-CoV-2	Robetta	5
61	Papain-like protease	Monomer	-7.63	QHD43415.1	Pocket5	SARS-CoV-2	PDB	3
62	Complement Component 3		-7.61	P01024	Pocket1	human	PDB	8
63	Spike protein	Closed	-7.58	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	11
64	3C-like proteinase	MD	-7.58	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	5
65	3C-like proteinase	MD	-7.58	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	3
66	Nucleocapsid phosphoprotein	C terminal	-7.53	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	13
67	Cathepsin L		-7.53	P07711	Pocket2	human	PDB	4
68	Non-structural protein 7 + Non-structural protein 8	Complex	-7.52	P0DTC1	Pocket1	SARS-CoV-2	PDB	6
69	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-7.49	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	16
70	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-7.31	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	7
71	Nucleocapsid phosphoprotein	C terminal & Dimer	-7.28	P0DTC9	Pocket1	SARS-CoV-2	PDB	12
72	Non-structural protein 10		-7.27	P0DTC1	Pocket1	SARS-CoV-2	PDB	10
73	Spike protein-heptad repeat 1		-7.25	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	4
74	Nonstructural protein NS8	Monomer	-7.25	A0A6C0N6C6	Pocket2	SARS-CoV-2	PDB	13
75	3C-like proteinase	MD	-7.23	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	8
76	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-7.21	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	7
77	Spike protein S2 subunit		-7.2	/	Pocket1	SARS-CoV-2	PDB	13
78	Non-structural protein 9	Dimer	-7.15	QHD43415.1	Pocket2	SARS-CoV-2	PDB	9
79	Calnexin	+Ca	-7.09	P27823	Pocket1	human		3
80	Calnexin		-7.08	P27824	Pocket5	human	Swiss-model	3
81	Cyclophilin A		-7.02	P62937	Pocket1	human	PDB	7
82	RAC-gamma serine/threonine-protein kinase		-7	Q9Y243	Pocket1	human	PDB	9
83	Guanylate kinase		-7	Q16774	Pocket1	human	PDB	5
84	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-6.91	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	9
85	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-6.91	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	8
86	Non-structural protein 9	Monomer	-6.86	QHD43415.1	Pocket1	SARS-CoV-2	PDB	6
87	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-6.73	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	2
88	ORF7a protein		-6.58	P0DTC7	Pocket1	SARS-CoV-2	PDB	4
89	Basigin		-6.55	P35613	Pocket1	human	PDB	3
90	C type lectin domain family 4 member M		-6.48	Q9H2X3	Pocket1	human	PDB	4
91	Nucleocapsid phosphoprotein	N terminal & Monomer	-6.46	QHD43423.2	Pocket3	SARS-CoV-2	PDB	14
92	ORF7a protein		-6.34	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	3
93	Envelope protein	Monomer	-6.12	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	5
94	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-5.77	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	22

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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