D3Targets-2019-nCoV

D3Docking

Job Title:1hit5

Job File:5.sdf

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

Molecular Descriptors:Molecular Weight: 359.09
Lipid-Water partition: 3.17
Number of Hydrogen Bond Acceptors: 6
Number of Hydrogen Bond Donors: 1
Number of Rotatable Bonds: 6
Number of Heavy Atoms: 25
Number of Aliphatic Rings of a Molecular: 0
Number of Aromatic Rings of a Molecular: 3
Topological Polar Suface Area: 94.32
Druglikeness: Excellent

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	Sigma-1 receptor		-10.2	Q99720	Pocket2	human	PDB	5
2	Dihydroorotate dehydrogenase		-10.2	Q02127	Pocket1	human	PDB	9
3	cGMP-specific 3',5'-cyclic phosphodiesterase		-10	O76074	Pocket1	human	PDB	14
4	1-phosphatidylinositol 3-phosphate 5-kinase		-9.63	Q9Y2I7	Pocket2	human	PDB	9
5	RNA-dependent RNA polymerase	+RNA & +Mg	-9.6	QHD43415.1	Pocket6	SARS-CoV-2	PDB	4
6	Complement Component 5	Monomer	-9.4	P01031	Pocket1	human	PDB	3
7	Complement Component 5	Dimer	-9.36	P01031	Pocket1	human	PDB	4
8	RAC-alpha serine/threonine-protein kinase		-9.34	P31749	Pocket1	human	PDB	12
9	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-9.21	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	5
10	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-9.1	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	6
11	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-9.02	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	9
12	ADP ribose phosphatase	Dimer	-8.97	QHD43415.1	Pocket2	SARS-CoV-2	PDB	5
13	Eukaryotic initiation factor 4A-I		-8.94	P60842	Pocket2	human	PDB	8
14	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-8.89	P45984	Pocket1	human	Swiss-model	7
15	ADP ribose phosphatase	Monomer	-8.87	QHD43415.1	Pocket1	SARS-CoV-2	PDB	7
16	Tyrosine-protein kinase ABL2		-8.75	P42684	Pocket1	human	PDB	6
17	Spike protein	Open	-8.73	QHD43416.1	Pocket2	SARS-CoV-2	PDB	5
18	ORF1ab 5325-5925 Helicase	Dimer	-8.61	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
19	Non-structural protein 4		-8.58	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	9
20	Nonstructural protein NS8	Dimer	-8.5	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	6
21	Elongation factor 1-alpha 1		-8.32	P68104	Pocket1	human	PDB	10
22	Complement Component 3		-8.23	P01024	Pocket8	human	PDB	3
23	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-8.2	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	12
24	Spike protein	Closed	-8.19	QHD43416.1	Pocket1	SARS-CoV-2	PDB	9
25	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-8.19	P53779	Pocket1	human	PDB	10
26	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-8.18	/	Pocket1	human	PDB	5
27	Heterogeneous nuclear ribonucleoprotein A1		-8.11	P09651	Pocket1	human	PDB	12
28	Uridylate-specific endoribonuclease	Dimer	-8.1	QHD43415.1	Pocket2	SARS-CoV-2	PDB	9
29	Uridylate-specific endoribonuclease	Monomer	-8.09	QHD43415.1	Pocket1	SARS-CoV-2	PDB	10
30	Non-structural protein 7 + Non-structural protein 8	Complex	-8.07	P0DTC1	Pocket1	SARS-CoV-2	PDB	3
31	Envelope protein	Pentamer	-8.04	P0DTC4	Pocket1	SARS-CoV-2	PDB	15
32	3C-like proteinase	Dimer	-7.99	QHD43415.1	Pocket1	SARS-CoV-2	PDB	9
33	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-7.98	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
34	Nucleocapsid phosphoprotein	N terminal & Tetramer	-7.96	QHD43423.2	Pocket1	SARS-CoV-2	PDB	14
35	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-7.96	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	3
36	RAC-beta serine/threonine-protein kinase		-7.93	P31751	Pocket1	human	PDB	13
37	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-7.91	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	9
38	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-7.84	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	11
39	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-7.81	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	13
40	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-7.8	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	5
41	3C-like proteinase	MD	-7.8	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
42	RNA-dependent RNA polymerase		-7.77	QHD43415.1	Pocket4	SARS-CoV-2	PDB	6
43	Cyclophilin A		-7.72	P62937	Pocket1	human	PDB	4
44	Disintegrin and metalloproteinase domain-containing protein 17		-7.69	P78536	Pocket1	human	Swiss-model	13
45	2'-O-Methyltransferase		-7.69	P0DTD1	Pocket1	SARS-CoV-2	PDB	8
46	RNA-dependent RNA polymerase	Only Nsp12 & MD	-7.66	P0DTD1	Pocket2	SARS-CoV-2	Molecular Dynamics	13
47	Glycogen synthase kinase-3 beta		-7.66	P49841	Pocket1	human	PDB	19
48	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-7.64	P78536	Pocket1	human		14
49	Furin		-7.63	P09958	Pocket1	human	PDB	13
50	Envelope protein	Pentamer	-7.62	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	18
51	Angiotensin converting enzyme 2		-7.62	P59594	Pocket1	human	PDB	12
52	Non-structural protein 2		-7.61	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	29
53	Nucleocapsid phosphoprotein	C terminal	-7.61	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	10
54	3C-like proteinase	MD	-7.61	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	12
55	Tyrosine-protein kinase receptor UFO		-7.6	P30530	Pocket2	human	PDB	4
56	Papain-like proteinase	Trimer	-7.6	QHD43415.1	Pocket3	SARS-CoV-2	PDB	17
57	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-7.59	P45983	Pocket1	human	Swiss-model	24
58	Transmembrane protease serine 2		-7.56	O15393	Pocket1	human	Robetta	15
59	Spike protein	Closed	-7.5	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	11
60	Nucleocapsid phosphoprotein	N terminal	-7.48	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	23
61	Nonstructural protein NS8	Monomer	-7.47	A0A6C0N6C6	Pocket2	SARS-CoV-2	PDB	8
62	Nucleocapsid phosphoprotein	C terminal & Monomer	-7.45	P0DTC9	Pocket1	SARS-CoV-2	PDB	22
63	Spike protein	Open	-7.45	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	7
64	Spike protein S2 subunit		-7.43	/	Pocket1	SARS-CoV-2	PDB	10
65	3C-like proteinase	Monomer	-7.4	QHD43415.1	Pocket5	SARS-CoV-2	PDB	4
66	Papain-like protease	Monomer	-7.38	QHD43415.1	Pocket5	SARS-CoV-2	PDB	6
67	Caveolin-2		-7.38	P51636	Pocket1	human	Robetta	29
68	Non-structural protein 6		-7.37	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	17
69	3C-like proteinase	MD	-7.36	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	7
70	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-7.35	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	7
71	AP2-associated protein kinase 1		-7.34	Q2M2I8	Pocket1	human	PDB	16
72	Nucleocapsid phosphoprotein	C terminal & Dimer	-7.29	P0DTC9	Pocket5	SARS-CoV-2	PDB	6
73	Cathepsin L		-7.29	P07711	Pocket2	human	PDB	6
74	Non-structural protein 10		-7.18	P0DTC1	Pocket1	SARS-CoV-2	PDB	11
75	Spike protein-heptad repeat 1		-7.16	QHD43416.1	Pocket9	SARS-CoV-2	Swiss-model	3
76	3C-like proteinase	MD	-7.13	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	11
77	Non-structural protein 9	Dimer	-7.12	QHD43415.1	Pocket1	SARS-CoV-2	PDB	5
78	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-7.08	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	8
79	Nucleocapsid phosphoprotein	N terminal & Monomer	-6.9	QHD43423.2	Pocket1	SARS-CoV-2	PDB	5
80	Non-structural protein 9	Monomer	-6.83	QHD43415.1	Pocket1	SARS-CoV-2	PDB	6
81	Calnexin		-6.8	P27824	Pocket5	human	Swiss-model	4
82	Heat shock protein 90		-6.78	P07900	Pocket3	human	PDB	25
83	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-6.65	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	9
84	RAC-gamma serine/threonine-protein kinase		-6.63	Q9Y243	Pocket1	human	PDB	14
85	Basigin		-6.62	P35613	Pocket2	human	PDB	4
86	Calnexin	+Ca	-6.61	P27823	Pocket1	human		5
87	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-6.57	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	16
88	Guanylate kinase		-6.49	Q16774	Pocket1	human	PDB	11
89	C type lectin domain family 4 member M		-6.36	Q9H2X3	Pocket2	human	PDB	2
90	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-6.29	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	13
91	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-6.24	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	5
92	ORF7a protein		-6.13	P0DTC7	Pocket1	SARS-CoV-2	PDB	12
93	Envelope protein	Monomer	-5.84	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	10
94	ORF7a protein		-5.51	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	15

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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