D3Targets-2019-nCoV

D3Docking

Job Title:title_210710224553

Job File:666.sdf

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

Molecular Descriptors:Molecular Weight: 289.15
Lipid-Water partition: 4.64
Number of Hydrogen Bond Acceptors: 1
Number of Hydrogen Bond Donors: 1
Number of Rotatable Bonds: 3
Number of Heavy Atoms: 22
Number of Aliphatic Rings of a Molecular: 0
Number of Aromatic Rings of a Molecular: 3
Topological Polar Suface Area: 29.1
Druglikeness: Excellent

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	cGMP-specific 3',5'-cyclic phosphodiesterase		-11.42	O76074	Pocket1	human	PDB	3
2	Sigma-1 receptor		-11.12	Q99720	Pocket2	human	PDB	1
3	1-phosphatidylinositol 3-phosphate 5-kinase		-10.93	Q9Y2I7	Pocket4	human	PDB	1
4	Dihydroorotate dehydrogenase		-10.65	Q02127	Pocket1	human	PDB	4
5	RAC-alpha serine/threonine-protein kinase		-10.38	P31749	Pocket1	human	PDB	4
6	RNA-dependent RNA polymerase	+RNA & +Mg	-10.19	QHD43415.1	Pocket6	SARS-CoV-2	PDB	3
7	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-10.08	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
8	Elongation factor 1-alpha 1		-10.07	P68104	Pocket5	human	PDB	1
9	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-10.06	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	2
10	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-9.89	P45984	Pocket1	human	Swiss-model	1
11	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-9.86	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
12	Non-structural protein 2		-9.66	QHD43415.1	Pocket4	SARS-CoV-2	Robetta	4
13	Envelope protein	Pentamer	-9.61	P0DTC4	Pocket1	SARS-CoV-2	PDB	5
14	Anoctamin-6	Dimer	-9.56	Q4KMQ2	Pocket4	human	Swiss-model	2
15	Heterogeneous nuclear ribonucleoprotein A1		-9.56	P09651	Pocket2	human	PDB	1
16	Anoctamin-6	Monomer	-9.55	Q4KMQ2	Pocket4	human	Swiss-model	2
17	ADP ribose phosphatase	Dimer	-9.47	QHD43415.1	Pocket3	SARS-CoV-2	PDB	3
18	Spike protein	Open	-9.34	QHD43416.1	Pocket2	SARS-CoV-2	PDB	4
19	Eukaryotic initiation factor 4A-I		-9.34	P60842	Pocket2	human	PDB	5
20	Caveolin-2		-9.33	P51636	Pocket1	human	Robetta	5
21	RAC-beta serine/threonine-protein kinase		-9.25	P31751	Pocket1	human	PDB	3
22	ADP ribose phosphatase	Monomer	-9.21	QHD43415.1	Pocket1	SARS-CoV-2	PDB	3
23	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-9.18	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	5
24	ORF1ab 5325-5925 Helicase	Dimer	-9.16	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	3
25	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-9.15	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	4
26	Non-structural protein 4		-9.12	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	6
27	Spike protein	Closed	-9.09	QHD43416.1	Pocket2	SARS-CoV-2	PDB	4
28	RNA-dependent RNA polymerase	Only Nsp12 & MD	-9.07	P0DTD1	Pocket3	SARS-CoV-2	Molecular Dynamics	1
29	Complement Component 5	Monomer	-9.07	P01031	Pocket1	human	PDB	4
30	Nucleocapsid phosphoprotein	C terminal & Monomer	-9.05	P0DTC9	Pocket1	SARS-CoV-2	PDB	2
31	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-9.01	P45983	Pocket3	human	Swiss-model	2
32	Glycogen synthase kinase-3 beta		-8.97	P49841	Pocket1	human	PDB	4
33	Complement Component 5	Dimer	-8.94	P01031	Pocket14	human	PDB	1
34	Envelope protein	Pentamer	-8.93	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	2
35	Nucleocapsid phosphoprotein	N terminal & Tetramer	-8.87	QHD43423.2	Pocket2	SARS-CoV-2	PDB	2
36	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-8.86	P53779	Pocket1	human	PDB	7
37	Spike protein	Open	-8.83	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	3
38	Tyrosine-protein kinase ABL2		-8.76	P42684	Pocket2	human	PDB	2
39	Nucleocapsid phosphoprotein	N terminal	-8.75	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	8
40	Papain-like proteinase	Trimer	-8.72	QHD43415.1	Pocket3	SARS-CoV-2	PDB	2
41	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-8.67	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	3
42	Uridylate-specific endoribonuclease	Dimer	-8.66	QHD43415.1	Pocket8	SARS-CoV-2	PDB	1
43	Nucleocapsid phosphoprotein	C terminal	-8.6	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	2
44	AP2-associated protein kinase 1		-8.52	Q2M2I8	Pocket1	human	PDB	3
45	RNA-dependent RNA polymerase		-8.38	QHD43415.1	Pocket2	SARS-CoV-2	PDB	2
46	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-8.37	/	Pocket1	human	PDB	5
47	Disintegrin and metalloproteinase domain-containing protein 17		-8.35	P78536	Pocket1	human	Swiss-model	3
48	Complement Component 3		-8.28	P01024	Pocket1	human	PDB	4
49	Angiotensin converting enzyme 2		-8.28	P59594	Pocket1	human	PDB	8
50	Non-structural protein 6		-8.26	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	2
51	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-8.26	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	6
52	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-8.26	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	7
53	Transmembrane protease serine 2		-8.19	O15393	Pocket6	human	Robetta	2
54	Uridylate-specific endoribonuclease	Monomer	-8.09	QHD43415.1	Pocket1	SARS-CoV-2	PDB	10
55	3C-like proteinase	MD	-8.05	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
56	Furin		-8.03	P09958	Pocket1	human	PDB	9
57	Cathepsin L		-8.02	P07711	Pocket2	human	PDB	2
58	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-8	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
59	Nonstructural protein NS8	Dimer	-7.97	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	10
60	3C-like proteinase	MD	-7.97	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
61	Spike protein	Closed	-7.96	QHD43416.1	Pocket5	SARS-CoV-2	Swiss-model	3
62	Tyrosine-protein kinase receptor UFO		-7.96	P30530	Pocket1	human	PDB	4
63	3C-like proteinase	Dimer	-7.88	QHD43415.1	Pocket1	SARS-CoV-2	PDB	11
64	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-7.85	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	5
65	2'-O-Methyltransferase		-7.81	P0DTD1	Pocket1	SARS-CoV-2	PDB	8
66	Nucleocapsid phosphoprotein	C terminal & Dimer	-7.79	P0DTC9	Pocket3	SARS-CoV-2	PDB	2
67	Nonstructural protein NS8	Monomer	-7.77	A0A6C0N6C6	Pocket2	SARS-CoV-2	PDB	5
68	Heat shock protein 90		-7.76	P07900	Pocket3	human	PDB	10
69	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-7.76	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	8
70	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-7.68	P78536	Pocket1	human		12
71	3C-like proteinase	MD	-7.68	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	2
72	Non-structural protein 7 + Non-structural protein 8	Complex	-7.64	P0DTC1	Pocket4	SARS-CoV-2	PDB	2
73	3C-like proteinase	MD	-7.64	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	4
74	3C-like proteinase	Monomer	-7.63	QHD43415.1	Pocket3	SARS-CoV-2	PDB	2
75	Spike protein-heptad repeat 1		-7.55	QHD43416.1	Pocket12	SARS-CoV-2	Swiss-model	3
76	Calnexin		-7.5	P27824	Pocket4	human	Swiss-model	3
77	Plasminogen activator inhibitor 1	Monomer	-7.46	P05121	Pocket1	human	PDB	2
78	Spike protein S2 subunit		-7.41	/	Pocket1	SARS-CoV-2	PDB	10
79	Non-structural protein 9	Dimer	-7.39	QHD43415.1	Pocket1	SARS-CoV-2	PDB	4
80	Non-structural protein 10		-7.36	P0DTC1	Pocket1	SARS-CoV-2	PDB	8
81	Papain-like protease	Monomer	-7.35	QHD43415.1	Pocket5	SARS-CoV-2	PDB	6
82	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-7.34	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	5
83	Nucleocapsid phosphoprotein	N terminal & Monomer	-7.34	QHD43423.2	Pocket3	SARS-CoV-2	PDB	1
84	Calnexin	+Ca	-7.31	P27823	Pocket4	human		6
85	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-7.2	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	8
86	Guanylate kinase		-7.15	Q16774	Pocket1	human	PDB	4
87	ORF7a protein		-7.04	P0DTC7	Pocket1	SARS-CoV-2	PDB	1
88	Non-structural protein 9	Monomer	-6.92	QHD43415.1	Pocket1	SARS-CoV-2	PDB	6
89	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-6.84	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	2
90	RAC-gamma serine/threonine-protein kinase		-6.84	Q9Y243	Pocket1	human	PDB	12
91	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-6.76	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	3
92	Cyclophilin A		-6.68	P62937	Pocket1	human	PDB	17
93	C type lectin domain family 4 member M		-6.63	Q9H2X3	Pocket1	human	PDB	4
94	Envelope protein	Monomer	-6.55	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	3
95	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-6.5	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	4
96	Basigin		-6.12	P35613	Pocket1	human	PDB	8
97	ORF7a protein		-5.43	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	16

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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