D3Targets-2019-nCoV

D3Docking

Job Title:title_200703215721

Job File:Conformer3D_CID_101380073.sdf

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

Molecular Descriptors:Molecular Weight: 522.1
Lipid-Water partition: 5.85
Number of Hydrogen Bond Acceptors: 9
Number of Hydrogen Bond Donors: 4
Number of Rotatable Bonds: 4
Number of Heavy Atoms: 39
Number of Aliphatic Rings of a Molecular: 0
Number of Aromatic Rings of a Molecular: 6
Topological Polar Suface Area: 150.57
Druglikeness: Good

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	cGMP-specific 3',5'-cyclic phosphodiesterase		-15.9	O76074	Pocket1	human	PDB	1
2	Dihydroorotate dehydrogenase		-14.31	Q02127	Pocket1	human	PDB	1
3	RAC-alpha serine/threonine-protein kinase		-14.12	P31749	Pocket1	human	PDB	1
4	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-12.9	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
5	3C-like proteinase	Dimer	-12.85	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
6	RNA-dependent RNA polymerase	+RNA & +Mg	-12.8	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
7	Tyrosine-protein kinase ABL2		-12.66	P42684	Pocket1	human	PDB	1
8	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-12.62	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
9	Non-structural protein 4		-12.47	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	1
10	Spike protein	Closed	-12.46	QHD43416.1	Pocket2	SARS-CoV-2	PDB	1
11	Complement Component 5	Monomer	-12.45	P01031	Pocket1	human	PDB	1
12	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-12.38	P45984	Pocket1	human	Swiss-model	1
13	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-12.35	/	Pocket1	human	PDB	1
14	Spike protein	Closed	-12.27	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	1
15	Non-structural protein 2		-12.25	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	1
16	Complement Component 5	Dimer	-12.19	P01031	Pocket1	human	PDB	1
17	Spike protein	Open	-12.17	QHD43416.1	Pocket1	SARS-CoV-2	PDB	1
18	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-12.16	P53779	Pocket1	human	PDB	1
19	ADP ribose phosphatase	Monomer	-12.07	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
20	ADP ribose phosphatase	Dimer	-12.06	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
21	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-11.97	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
22	Eukaryotic initiation factor 4A-I		-11.8	P60842	Pocket2	human	PDB	1
23	Transmembrane protease serine 2		-11.75	O15393	Pocket1	human	Robetta	1
24	2'-O-Methyltransferase		-11.72	P0DTD1	Pocket1	SARS-CoV-2	PDB	1
25	Envelope protein	Pentamer	-11.72	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	1
26	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-11.72	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
27	Glycogen synthase kinase-3 beta		-11.49	P49841	Pocket1	human	PDB	1
28	Furin		-11.49	P09958	Pocket1	human	PDB	1
29	Nucleocapsid phosphoprotein	N terminal & Tetramer	-11.33	QHD43423.2	Pocket1	SARS-CoV-2	PDB	1
30	Uridylate-specific endoribonuclease	Dimer	-11.33	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
31	Uridylate-specific endoribonuclease	Monomer	-11.32	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
32	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-11.31	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
33	Angiotensin converting enzyme 2		-11.3	P59594	Pocket1	human	PDB	1
34	3C-like proteinase	MD	-11.27	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
35	Papain-like proteinase	Trimer	-11.24	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
36	Complement Component 3		-11.21	P01024	Pocket1	human	PDB	1
37	Spike protein	Open	-11.19	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	1
38	AP2-associated protein kinase 1		-11.18	Q2M2I8	Pocket1	human	PDB	1
39	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-11.18	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
40	Nucleocapsid phosphoprotein	C terminal & Monomer	-11.15	P0DTC9	Pocket1	SARS-CoV-2	PDB	1
41	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-11.14	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
42	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-11.05	P78536	Pocket1	human		1
43	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-11.04	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
44	RNA-dependent RNA polymerase	Only Nsp12 & MD	-10.96	P0DTD1	Pocket2	SARS-CoV-2	Molecular Dynamics	1
45	Nucleocapsid phosphoprotein	N terminal	-10.9	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	1
46	RAC-beta serine/threonine-protein kinase		-10.89	P31751	Pocket1	human	PDB	1
47	RNA-dependent RNA polymerase		-10.8	QHD43415.1	Pocket3	SARS-CoV-2	PDB	1
48	3C-like proteinase	MD	-10.79	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
49	Spike protein S2 subunit		-10.78	/	Pocket1	SARS-CoV-2	PDB	1
50	ORF1ab 5325-5925 Helicase	Dimer	-10.7	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
51	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-10.69	P45983	Pocket1	human	Swiss-model	1
52	Nucleocapsid phosphoprotein	C terminal	-10.64	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	1
53	Non-structural protein 7 + Non-structural protein 8	Complex	-10.58	P0DTC1	Pocket1	SARS-CoV-2	PDB	1
54	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-10.55	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
55	Non-structural protein 6		-10.52	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	1
56	3C-like proteinase	Monomer	-10.43	QHD43415.1	Pocket5	SARS-CoV-2	PDB	1
57	3C-like proteinase	MD	-10.34	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	1
58	Spike protein-heptad repeat 1		-10.33	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	1
59	Caveolin-2		-10.31	P51636	Pocket1	human	Robetta	1
60	Heterogeneous nuclear ribonucleoprotein A1		-10.29	P09651	Pocket1	human	PDB	1
61	Nucleocapsid phosphoprotein	N terminal & Monomer	-10.26	QHD43423.2	Pocket1	SARS-CoV-2	PDB	1
62	Nucleocapsid phosphoprotein	C terminal & Dimer	-10.12	P0DTC9	Pocket2	SARS-CoV-2	PDB	1
63	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-9.94	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
64	Cyclophilin A		-9.92	P62937	Pocket1	human	PDB	1
65	Disintegrin and metalloproteinase domain-containing protein 17		-9.89	P78536	Pocket2	human	Swiss-model	1
66	3C-like proteinase	MD	-9.79	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
67	Calnexin	+Ca	-9.69	P27823	Pocket2	human		1
68	Calnexin		-9.64	P27824	Pocket2	human	Swiss-model	1
69	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-9.52	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
70	Non-structural protein 9	Dimer	-9.5	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
71	Cathepsin L		-9.46	P07711	Pocket1	human	PDB	1
72	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-9.39	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
73	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-9.3	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
74	Non-structural protein 9	Monomer	-9.23	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
75	Non-structural protein 10		-9.11	P0DTC1	Pocket1	SARS-CoV-2	PDB	1
76	Papain-like protease	Monomer	-8.83	QHD43415.1	Pocket5	SARS-CoV-2	PDB	1
77	RAC-gamma serine/threonine-protein kinase		-8.75	Q9Y243	Pocket1	human	PDB	1
78	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-8.71	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	1
79	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-8.69	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	1
80	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-8.55	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
81	Envelope protein	Monomer	-8.41	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	1
82	C type lectin domain family 4 member M		-8.19	Q9H2X3	Pocket1	human	PDB	2
83	ORF7a protein		-6.91	P0DTC7	Pocket1	SARS-CoV-2	PDB	1
84	ORF7a protein		-6.67	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	2

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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