D3Targets-2019-nCoV

D3Docking

Job Title:TUMTUM

Job File:Structure2D_CID_5288499.sdf

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

Molecular Descriptors:Molecular Weight: 572.94
Lipid-Water partition: -7.46
Number of Hydrogen Bond Acceptors: 19
Number of Hydrogen Bond Donors: 4
Number of Rotatable Bonds: 10
Number of Heavy Atoms: 35
Number of Aliphatic Rings of a Molecular: 2
Number of Aromatic Rings of a Molecular: 0
Topological Polar Suface Area: 330.6
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	-10.96	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
2	Dihydroorotate dehydrogenase		-10.77	Q02127	Pocket1	human	PDB	2
3	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-9.89	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
4	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-9.17	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	5
5	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-9.11	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	6
6	3C-like proteinase	Dimer	-8.84	QHD43415.1	Pocket2	SARS-CoV-2	PDB	3
7	cGMP-specific 3',5'-cyclic phosphodiesterase		-8.82	O76074	Pocket1	human	PDB	24
8	RNA-dependent RNA polymerase		-8.7	QHD43415.1	Pocket4	SARS-CoV-2	PDB	3
9	ADP ribose phosphatase	Monomer	-8.67	QHD43415.1	Pocket1	SARS-CoV-2	PDB	9
10	Spike protein	Open	-8.63	QHD43416.1	Pocket1	SARS-CoV-2	PDB	4
11	ADP ribose phosphatase	Dimer	-8.62	QHD43415.1	Pocket2	SARS-CoV-2	PDB	9
12	RNA-dependent RNA polymerase	Only Nsp12 & MD	-8.59	P0DTD1	Pocket4	SARS-CoV-2	Molecular Dynamics	2
13	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-8.57	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	3
14	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-8.55	P45983	Pocket1	human	Swiss-model	9
15	Non-structural protein 4		-8.54	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	9
16	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-8.44	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	4
17	Glycogen synthase kinase-3 beta		-8.41	P49841	Pocket1	human	PDB	9
18	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-8.37	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	9
19	ORF1ab 5325-5925 Helicase	Dimer	-8.34	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	8
20	Spike protein S2 subunit		-8.33	/	Pocket1	SARS-CoV-2	PDB	3
21	Non-structural protein 2		-8.32	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	13
22	Transmembrane protease serine 2		-8.3	O15393	Pocket2	human	Robetta	3
23	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-8.28	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	21
24	2'-O-Methyltransferase		-8.27	P0DTD1	Pocket1	SARS-CoV-2	PDB	3
25	Papain-like proteinase	Trimer	-8.26	QHD43415.1	Pocket1	SARS-CoV-2	PDB	9
26	Uridylate-specific endoribonuclease	Dimer	-8.19	QHD43415.1	Pocket3	SARS-CoV-2	PDB	9
27	Spike protein	Closed	-8.17	QHD43416.1	Pocket1	SARS-CoV-2	PDB	9
28	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-8.17	/	Pocket1	human	PDB	5
29	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-8.16	P53779	Pocket1	human	PDB	10
30	Nucleocapsid phosphoprotein	N terminal & Tetramer	-8.13	QHD43423.2	Pocket2	SARS-CoV-2	PDB	7
31	Nucleocapsid phosphoprotein	N terminal	-8.12	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	16
32	Complement Component 5	Dimer	-8.05	P01031	Pocket1	human	PDB	12
33	Complement Component 3		-8.05	P01024	Pocket1	human	PDB	5
34	Caveolin-2		-8.02	P51636	Pocket1	human	Robetta	23
35	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-7.97	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
36	3C-like proteinase	MD	-7.94	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
37	Angiotensin converting enzyme 2		-7.93	P59594	Pocket1	human	PDB	9
38	Complement Component 5	Monomer	-7.89	P01031	Pocket2	human	PDB	3
39	Eukaryotic initiation factor 4A-I		-7.88	P60842	Pocket2	human	PDB	24
40	RAC-beta serine/threonine-protein kinase		-7.85	P31751	Pocket1	human	PDB	14
41	Heterogeneous nuclear ribonucleoprotein A1		-7.85	P09651	Pocket1	human	PDB	15
42	Furin		-7.84	P09958	Pocket1	human	PDB	10
43	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-7.79	P45984	Pocket1	human	Swiss-model	23
44	Non-structural protein 6		-7.79	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	9
45	Tyrosine-protein kinase ABL2		-7.71	P42684	Pocket1	human	PDB	26
46	Uridylate-specific endoribonuclease	Monomer	-7.71	QHD43415.1	Pocket1	SARS-CoV-2	PDB	13
47	Disintegrin and metalloproteinase domain-containing protein 17		-7.64	P78536	Pocket1	human	Swiss-model	13
48	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-7.62	P78536	Pocket1	human		14
49	Spike protein	Closed	-7.61	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	11
50	Non-structural protein 7 + Non-structural protein 8	Complex	-7.59	P0DTC1	Pocket1	SARS-CoV-2	PDB	4
51	3C-like proteinase	MD	-7.59	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	2
52	3C-like proteinase	Monomer	-7.55	QHD43415.1	Pocket1	SARS-CoV-2	PDB	3
53	Spike protein	Open	-7.49	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	23
54	3C-like proteinase	MD	-7.47	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	2
55	3C-like proteinase	MD	-7.38	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	7
56	Nucleocapsid phosphoprotein	C terminal & Monomer	-7.31	P0DTC9	Pocket1	SARS-CoV-2	PDB	23
57	RAC-alpha serine/threonine-protein kinase		-7.27	P31749	Pocket2	human	PDB	6
58	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-7.24	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	17
59	AP2-associated protein kinase 1		-7.2	Q2M2I8	Pocket4	human	PDB	3
60	Nucleocapsid phosphoprotein	C terminal & Dimer	-7.07	P0DTC9	Pocket1	SARS-CoV-2	PDB	14
61	Papain-like protease	Monomer	-7.06	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
62	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-6.96	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	24
63	Cyclophilin A		-6.84	P62937	Pocket1	human	PDB	14
64	Calnexin		-6.83	P27824	Pocket4	human	Swiss-model	15
65	Non-structural protein 10		-6.81	P0DTC1	Pocket1	SARS-CoV-2	PDB	19
66	Envelope protein	Pentamer	-6.8	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	27
67	C type lectin domain family 4 member M		-6.8	Q9H2X3	Pocket1	human	PDB	4
68	Non-structural protein 9	Dimer	-6.74	QHD43415.1	Pocket2	SARS-CoV-2	PDB	17
69	Cathepsin L		-6.7	P07711	Pocket1	human	PDB	9
70	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-6.61	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
71	Nucleocapsid phosphoprotein	N terminal & Monomer	-6.57	QHD43423.2	Pocket2	SARS-CoV-2	PDB	2
72	Calnexin	+Ca	-6.47	P27823	Pocket4	human		23
73	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-6.41	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	22
74	Non-structural protein 9	Monomer	-6.31	QHD43415.1	Pocket3	SARS-CoV-2	PDB	3
75	Nucleocapsid phosphoprotein	C terminal	-6.27	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	34
76	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-6.22	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	7
77	Spike protein-heptad repeat 1		-6.2	QHD43416.1	Pocket5	SARS-CoV-2	Swiss-model	15
78	RAC-gamma serine/threonine-protein kinase		-6.17	Q9Y243	Pocket4	human	PDB	3
79	Envelope protein	Monomer	-6.13	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	5
80	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-6.06	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	29
81	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-5.93	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	28
82	ORF7a protein		-5.5	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	15
83	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-5.22	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	37
84	ORF7a protein		-4.84	P0DTC7	Pocket1	SARS-CoV-2	PDB	47

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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