D3Targets-2019-nCoV

D3Docking

Job Title:title_200703220704

Job File:Structure2D_CID_71307567.sdf

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

Molecular Descriptors:Molecular Weight: 1398.67
Lipid-Water partition: -5.75
Number of Hydrogen Bond Acceptors: 32
Number of Hydrogen Bond Donors: 19
Number of Rotatable Bonds: 17
Number of Heavy Atoms: 97
Number of Aliphatic Rings of a Molecular: 11
Number of Aromatic Rings of a Molecular: 0
Topological Polar Suface Area: 512.2
Druglikeness: Maybe bad

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	RNA-dependent RNA polymerase	+RNA & +Mg	-15.23	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
2	Non-structural protein 4		-14.91	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	1
3	Complement Component 5	Monomer	-14	P01031	Pocket1	human	PDB	1
4	Spike protein	Closed	-13.87	QHD43416.1	Pocket2	SARS-CoV-2	PDB	1
5	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-13.81	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
6	Spike protein	Open	-13.65	QHD43416.1	Pocket2	SARS-CoV-2	PDB	1
7	3C-like proteinase	Dimer	-13.43	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
8	Complement Component 5	Dimer	-13.28	P01031	Pocket1	human	PDB	1
9	Nucleocapsid phosphoprotein	N terminal & Tetramer	-13.23	QHD43423.2	Pocket1	SARS-CoV-2	PDB	1
10	RAC-beta serine/threonine-protein kinase		-13.08	P31751	Pocket1	human	PDB	1
11	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-12.88	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
12	Papain-like proteinase	Trimer	-12.85	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
13	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-12.79	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
14	Spike protein S2 subunit		-12.73	/	Pocket1	SARS-CoV-2	PDB	1
15	ORF1ab 5325-5925 Helicase	Dimer	-12.67	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
16	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-12.64	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
17	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-12.54	/	Pocket1	human	PDB	1
18	Angiotensin converting enzyme 2		-12.4	P59594	Pocket1	human	PDB	1
19	Transmembrane protease serine 2		-12.35	O15393	Pocket1	human	Robetta	1
20	RNA-dependent RNA polymerase		-12.35	QHD43415.1	Pocket3	SARS-CoV-2	PDB	1
21	Eukaryotic initiation factor 4A-I		-12.33	P60842	Pocket1	human	PDB	1
22	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-12.28	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
23	Complement Component 3		-12.27	P01024	Pocket1	human	PDB	1
24	Caveolin-2		-12.12	P51636	Pocket1	human	Robetta	1
25	Spike protein	Closed	-12	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	1
26	2'-O-Methyltransferase		-11.92	P0DTD1	Pocket1	SARS-CoV-2	PDB	1
27	Non-structural protein 2		-11.73	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	1
28	RNA-dependent RNA polymerase	Only Nsp12 & MD	-11.7	P0DTD1	Pocket4	SARS-CoV-2	Molecular Dynamics	1
29	AP2-associated protein kinase 1		-11.56	Q2M2I8	Pocket1	human	PDB	1
30	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-11.54	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
31	Uridylate-specific endoribonuclease	Monomer	-11.47	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
32	Nucleocapsid phosphoprotein	C terminal & Monomer	-11.44	P0DTC9	Pocket1	SARS-CoV-2	PDB	1
33	Furin		-11.44	P09958	Pocket1	human	PDB	1
34	Uridylate-specific endoribonuclease	Dimer	-11.43	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
35	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-11.43	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
36	Dihydroorotate dehydrogenase		-11.3	Q02127	Pocket2	human	PDB	1
37	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-11.3	P53779	Pocket1	human	PDB	1
38	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-11.28	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
39	Glycogen synthase kinase-3 beta		-11.08	P49841	Pocket1	human	PDB	1
40	Envelope protein	Pentamer	-11.03	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	1
41	3C-like proteinase	MD	-10.96	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
42	ADP ribose phosphatase	Dimer	-10.94	QHD43415.1	Pocket3	SARS-CoV-2	PDB	1
43	3C-like proteinase	MD	-10.69	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
44	ADP ribose phosphatase	Monomer	-10.65	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
45	Tyrosine-protein kinase ABL2		-10.58	P42684	Pocket1	human	PDB	1
46	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-10.55	P78536	Pocket2	human		1
47	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-10.5	P45984	Pocket1	human	Swiss-model	1
48	Spike protein	Open	-10.48	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	1
49	3C-like proteinase	MD	-10.3	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
50	RAC-alpha serine/threonine-protein kinase		-10.24	P31749	Pocket1	human	PDB	5
51	Nucleocapsid phosphoprotein	C terminal & Dimer	-9.88	P0DTC9	Pocket2	SARS-CoV-2	PDB	1
52	Nucleocapsid phosphoprotein	N terminal	-9.82	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	1
53	Non-structural protein 6		-9.8	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	1
54	Calnexin		-9.79	P27824	Pocket3	human	Swiss-model	1
55	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-9.77	P45983	Pocket1	human	Swiss-model	1
56	Calnexin	+Ca	-9.75	P27823	Pocket3	human		1
57	Disintegrin and metalloproteinase domain-containing protein 17		-9.69	P78536	Pocket1	human	Swiss-model	1
58	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-9.68	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	1
59	Heterogeneous nuclear ribonucleoprotein A1		-9.63	P09651	Pocket1	human	PDB	1
60	Nucleocapsid phosphoprotein	C terminal	-9.59	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	1
61	Nucleocapsid phosphoprotein	N terminal & Monomer	-9.5	QHD43423.2	Pocket1	SARS-CoV-2	PDB	1
62	3C-like proteinase	Monomer	-9.44	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
63	Spike protein-heptad repeat 1		-9.37	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	1
64	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-9.36	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
65	Non-structural protein 9	Dimer	-9.19	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
66	Non-structural protein 7 + Non-structural protein 8	Complex	-8.96	P0DTC1	Pocket1	SARS-CoV-2	PDB	1
67	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-8.95	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
68	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-8.92	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
69	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-8.91	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
70	Cyclophilin A		-8.9	P62937	Pocket1	human	PDB	3
71	3C-like proteinase	MD	-8.87	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
72	C type lectin domain family 4 member M		-8.84	Q9H2X3	Pocket1	human	PDB	1
73	Cathepsin L		-8.7	P07711	Pocket3	human	PDB	1
74	cGMP-specific 3',5'-cyclic phosphodiesterase		-8.48	O76074	Pocket1	human	PDB	29
75	Papain-like protease	Monomer	-8.3	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
76	Non-structural protein 10		-8.06	P0DTC1	Pocket1	SARS-CoV-2	PDB	3
77	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-7.89	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	11
78	Envelope protein	Monomer	-7.66	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	1
79	RAC-gamma serine/threonine-protein kinase		-7.53	Q9Y243	Pocket1	human	PDB	2
80	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-7.46	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	1
81	Non-structural protein 9	Monomer	-6.5	QHD43415.1	Pocket1	SARS-CoV-2	PDB	13
82	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-5.84	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	22
83	ORF7a protein		0.6	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	100
84	ORF7a protein		30.47	P0DTC7	Pocket1	SARS-CoV-2	PDB	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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