D3Targets-2019-nCoV

D3Docking

Job Title:117058591

Job File:Structure2D_CID_117058592.sdf

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

Molecular Descriptors:Molecular Weight: 461.02
Lipid-Water partition: -12.18
Number of Hydrogen Bond Acceptors: 14
Number of Hydrogen Bond Donors: 5
Number of Rotatable Bonds: 10
Number of Heavy Atoms: 29
Number of Aliphatic Rings of a Molecular: 1
Number of Aromatic Rings of a Molecular: 0
Topological Polar Suface Area: 249.03
Druglikeness: Good

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	Calnexin	+Ca	-1.7	P27823	Pocket1	human		100
2	Furin		-1.6	P09958	Pocket1	human	PDB	100
3	RNA-dependent RNA polymerase	+RNA & +Mg	-1.6	QHD43415.1	Pocket1	SARS-CoV-2	PDB	100
4	Complement Component 5	Dimer	-1.56	P01031	Pocket1	human	PDB	100
5	Complement Component 5	Monomer	-1.56	P01031	Pocket1	human	PDB	100
6	Complement Component 3		-1.52	P01024	Pocket2	human	PDB	100
7	Non-structural protein 9	Dimer	-1.49	QHD43415.1	Pocket1	SARS-CoV-2	PDB	100
8	Dihydroorotate dehydrogenase		-1.49	Q02127	Pocket1	human	PDB	100
9	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-1.48	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	100
10	Nucleocapsid phosphoprotein	C terminal & Dimer	-1.47	P0DTC9	Pocket1	SARS-CoV-2	PDB	100
11	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-1.46	QHD43415.1	Pocket7	SARS-CoV-2	Swiss-model	100
12	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-1.45	/	Pocket3	human	PDB	100
13	2'-O-Methyltransferase		-1.45	P0DTD1	Pocket1	SARS-CoV-2	PDB	100
14	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-1.45	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	100
15	Spike protein	Open	-1.44	QHD43416.1	Pocket12	SARS-CoV-2	PDB	100
16	RNA-dependent RNA polymerase	Only Nsp12 & MD	-1.43	P0DTD1	Pocket1	SARS-CoV-2	Molecular Dynamics	100
17	Spike protein S2 subunit		-1.43	/	Pocket1	SARS-CoV-2	PDB	100
18	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-1.41	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	100
19	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-1.41	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	100
20	Papain-like proteinase	Trimer	-1.39	QHD43415.1	Pocket10	SARS-CoV-2	PDB	100
21	Papain-like protease	Monomer	-1.39	QHD43415.1	Pocket9	SARS-CoV-2	PDB	100
22	C type lectin domain family 4 member M		-1.36	Q9H2X3	Pocket2	human	PDB	100
23	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-1.36	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	100
24	Spike protein	Closed	-1.35	QHD43416.1	Pocket6	SARS-CoV-2	Swiss-model	100
25	Spike protein	Closed	-1.35	QHD43416.1	Pocket13	SARS-CoV-2	PDB	100
26	RNA-dependent RNA polymerase		-1.33	QHD43415.1	Pocket7	SARS-CoV-2	PDB	100
27	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-1.33	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	100
28	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-1.32	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	100
29	Non-structural protein 4		-1.32	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	100
30	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-1.32	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	100
31	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-1.31	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	100
32	3C-like proteinase	Monomer	-1.31	QHD43415.1	Pocket7	SARS-CoV-2	PDB	100
33	Disintegrin and metalloproteinase domain-containing protein 17		-1.31	P78536	Pocket2	human	Swiss-model	100
34	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-1.31	P78536	Pocket2	human		100
35	Glycogen synthase kinase-3 beta		-1.3	P49841	Pocket2	human	PDB	100
36	Calnexin		-1.3	P27824	Pocket4	human	Swiss-model	100
37	RAC-beta serine/threonine-protein kinase		-1.3	P31751	Pocket8	human	PDB	50
38	RAC-alpha serine/threonine-protein kinase		-1.3	P31749	Pocket3	human	PDB	100
39	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-1.3	P53779	Pocket1	human	PDB	100
40	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-1.29	P45984	Pocket1	human	Swiss-model	100
41	ORF1ab 5325-5925 Helicase	Dimer	-1.29	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	100
42	Non-structural protein 6		-1.29	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	100
43	Uridylate-specific endoribonuclease	Dimer	-1.28	QHD43415.1	Pocket6	SARS-CoV-2	PDB	100
44	Non-structural protein 2		-1.27	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	100
45	3C-like proteinase	MD	-1.27	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	100
46	Spike protein	Open	-1.27	QHD43416.1	Pocket5	SARS-CoV-2	Swiss-model	100
47	3C-like proteinase	MD	-1.27	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	100
48	Angiotensin converting enzyme 2		-1.27	P59594	Pocket1	human	PDB	100
49	Cyclophilin A		-1.27	P62937	Pocket1	human	PDB	100
50	ADP ribose phosphatase	Monomer	-1.27	QHD43415.1	Pocket1	SARS-CoV-2	PDB	100
51	ADP ribose phosphatase	Dimer	-1.27	QHD43415.1	Pocket2	SARS-CoV-2	PDB	100
52	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-1.27	P45983	Pocket2	human	Swiss-model	100
53	Non-structural protein 7 + Non-structural protein 8	Complex	-1.26	P0DTC1	Pocket5	SARS-CoV-2	PDB	100
54	Transmembrane protease serine 2		-1.26	O15393	Pocket4	human	Robetta	100
55	Uridylate-specific endoribonuclease	Monomer	-1.25	QHD43415.1	Pocket7	SARS-CoV-2	PDB	100
56	3C-like proteinase	MD	-1.25	QHD43415.1	Pocket5	SARS-CoV-2	Swiss-model	100
57	ORF7a protein		-1.25	P0DTC7	Pocket1	SARS-CoV-2	PDB	100
58	Caveolin-2		-1.24	P51636	Pocket1	human	Robetta	100
59	3C-like proteinase	Dimer	-1.24	QHD43415.1	Pocket4	SARS-CoV-2	PDB	100
60	3C-like proteinase	MD	-1.24	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	100
61	Non-structural protein 10		-1.24	P0DTC1	Pocket1	SARS-CoV-2	PDB	100
62	cGMP-specific 3',5'-cyclic phosphodiesterase		-1.23	O76074	Pocket3	human	PDB	100
63	Nucleocapsid phosphoprotein	C terminal & Monomer	-1.21	P0DTC9	Pocket1	SARS-CoV-2	PDB	100
64	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-1.21	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	100
65	AP2-associated protein kinase 1		-1.21	Q2M2I8	Pocket8	human	PDB	100
66	Eukaryotic initiation factor 4A-I		-1.21	P60842	Pocket1	human	PDB	100
67	Nucleocapsid phosphoprotein	N terminal & Tetramer	-1.2	QHD43423.2	Pocket1	SARS-CoV-2	PDB	100
68	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-1.2	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	100
69	Nucleocapsid phosphoprotein	N terminal	-1.19	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	100
70	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-1.18	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	100
71	Cathepsin L		-1.18	P07711	Pocket2	human	PDB	100
72	Heterogeneous nuclear ribonucleoprotein A1		-1.15	P09651	Pocket2	human	PDB	100
73	Tyrosine-protein kinase ABL2		-1.14	P42684	Pocket1	human	PDB	100
74	Nucleocapsid phosphoprotein	N terminal & Monomer	-1.13	QHD43423.2	Pocket3	SARS-CoV-2	PDB	100
75	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-1.13	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	100
76	Nucleocapsid phosphoprotein	C terminal	-1.12	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	100
77	Spike protein-heptad repeat 1		-1.1	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	100
78	RAC-gamma serine/threonine-protein kinase		-1.1	Q9Y243	Pocket3	human	PDB	100
79	Non-structural protein 9	Monomer	-1.08	QHD43415.1	Pocket1	SARS-CoV-2	PDB	100
80	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-1.06	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	100
81	ORF7a protein		-1.05	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	100
82	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-1.02	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	100
83	Envelope protein	Monomer	-0.97	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	100
84	Envelope protein	Pentamer	-0.94	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	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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