D3Targets-2019-nCoV

D3Docking

Job Title:3ariso5

Job File:ariso5.sdf

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

Molecular Descriptors:Molecular Weight: 222.07
Lipid-Water partition: 3.46
Number of Hydrogen Bond Acceptors: 2
Number of Hydrogen Bond Donors: 0
Number of Rotatable Bonds: 1
Number of Heavy Atoms: 17
Number of Aliphatic Rings of a Molecular: 0
Number of Aromatic Rings of a Molecular: 3
Topological Polar Suface Area: 30.21
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		-10.92	O76074	Pocket1	human	PDB	5
2	RAC-alpha serine/threonine-protein kinase		-9.89	P31749	Pocket1	human	PDB	9
3	Tyrosine-protein kinase ABL2		-9.74	P42684	Pocket1	human	PDB	3
4	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-9.51	P45984	Pocket1	human	Swiss-model	4
5	Dihydroorotate dehydrogenase		-9.49	Q02127	Pocket1	human	PDB	15
6	Non-structural protein 2		-9.32	QHD43415.1	Pocket4	SARS-CoV-2	Robetta	5
7	ADP ribose phosphatase	Monomer	-9	QHD43415.1	Pocket1	SARS-CoV-2	PDB	6
8	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-8.99	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	9
9	ADP ribose phosphatase	Dimer	-8.98	QHD43415.1	Pocket2	SARS-CoV-2	PDB	5
10	RNA-dependent RNA polymerase	Only Nsp12 & MD	-8.97	P0DTD1	Pocket10	SARS-CoV-2	Molecular Dynamics	1
11	Spike protein	Open	-8.81	QHD43416.1	Pocket7	SARS-CoV-2	PDB	1
12	RNA-dependent RNA polymerase	+RNA & +Mg	-8.78	QHD43415.1	Pocket6	SARS-CoV-2	PDB	12
13	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-8.78	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	6
14	Nucleocapsid phosphoprotein	C terminal & Monomer	-8.75	P0DTC9	Pocket1	SARS-CoV-2	PDB	4
15	Complement Component 5	Dimer	-8.73	P01031	Pocket1	human	PDB	6
16	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-8.61	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
17	Non-structural protein 4		-8.57	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	9
18	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-8.56	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	8
19	ORF1ab 5325-5925 Helicase	Dimer	-8.54	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	7
20	Heterogeneous nuclear ribonucleoprotein A1		-8.53	P09651	Pocket2	human	PDB	2
21	Spike protein	Closed	-8.52	QHD43416.1	Pocket2	SARS-CoV-2	PDB	11
22	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-8.5	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	8
23	RAC-beta serine/threonine-protein kinase		-8.5	P31751	Pocket1	human	PDB	5
24	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-8.42	P45983	Pocket1	human	Swiss-model	10
25	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-8.38	P53779	Pocket1	human	PDB	9
26	Eukaryotic initiation factor 4A-I		-8.27	P60842	Pocket2	human	PDB	17
27	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-8.26	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model	6
28	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-8.26	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model	6
29	Nucleocapsid phosphoprotein	N terminal	-8.24	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	13
30	Glycogen synthase kinase-3 beta		-8.2	P49841	Pocket1	human	PDB	9
31	Complement Component 5	Monomer	-8.19	P01031	Pocket1	human	PDB	15
32	Spike protein	Open	-8.1	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	11
33	Papain-like proteinase	Trimer	-8.04	QHD43415.1	Pocket3	SARS-CoV-2	PDB	8
34	Non-structural protein 6		-8.01	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	4
35	Calnexin		-8.01	P27824	Pocket4	human	Swiss-model	2
36	AP2-associated protein kinase 1		-8	Q2M2I8	Pocket1	human	PDB	6
37	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-8	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	11
38	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-7.94	P78536	Pocket1	human		9
39	Disintegrin and metalloproteinase domain-containing protein 17		-7.89	P78536	Pocket1	human	Swiss-model	9
40	Caveolin-2		-7.89	P51636	Pocket1	human	Robetta	23
41	Nucleocapsid phosphoprotein	C terminal	-7.87	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	6
42	Envelope protein	Pentamer	-7.75	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	14
43	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-7.74	/	Pocket1	human	PDB	10
44	Spike protein S2 subunit		-7.73	/	Pocket2	SARS-CoV-2	PDB	2
45	Nucleocapsid phosphoprotein	N terminal & Tetramer	-7.73	QHD43423.2	Pocket1	SARS-CoV-2	PDB	18
46	Nonstructural protein NS8	Dimer	-7.73	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	13
47	Uridylate-specific endoribonuclease	Dimer	-7.71	QHD43415.1	Pocket2	SARS-CoV-2	PDB	13
48	Uridylate-specific endoribonuclease	Monomer	-7.7	QHD43415.1	Pocket1	SARS-CoV-2	PDB	13
49	Cyclophilin A		-7.69	P62937	Pocket1	human	PDB	5
50	3C-like proteinase	Dimer	-7.64	QHD43415.1	Pocket2	SARS-CoV-2	PDB	13
51	3C-like proteinase	Monomer	-7.58	QHD43415.1	Pocket2	SARS-CoV-2	PDB	6
52	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-7.57	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	10
53	Calnexin	+Ca	-7.57	P27823	Pocket4	human		3
54	Transmembrane protease serine 2		-7.56	O15393	Pocket1	human	Robetta	14
55	Nonstructural protein NS8	Monomer	-7.54	A0A6C0N6C6	Pocket2	SARS-CoV-2	PDB	7
56	Furin		-7.5	P09958	Pocket1	human	PDB	15
57	Complement Component 3		-7.45	P01024	Pocket15	human	PDB	4
58	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-7.45	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	3
59	2'-O-Methyltransferase		-7.45	P0DTD1	Pocket1	SARS-CoV-2	PDB	12
60	RNA-dependent RNA polymerase		-7.42	QHD43415.1	Pocket19	SARS-CoV-2	PDB	5
61	3C-like proteinase	MD	-7.41	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	12
62	Angiotensin converting enzyme 2		-7.41	P59594	Pocket1	human	PDB	15
63	Cathepsin L		-7.41	P07711	Pocket2	human	PDB	6
64	Non-structural protein 7 + Non-structural protein 8	Complex	-7.39	P0DTC1	Pocket4	SARS-CoV-2	PDB	4
65	Spike protein	Closed	-7.34	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	13
66	Nucleocapsid phosphoprotein	C terminal & Dimer	-7.3	P0DTC9	Pocket5	SARS-CoV-2	PDB	6
67	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-7.2	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	5
68	Non-structural protein 9	Dimer	-7.19	QHD43415.1	Pocket1	SARS-CoV-2	PDB	5
69	3C-like proteinase	MD	-7.17	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	11
70	Non-structural protein 9	Monomer	-7.15	QHD43415.1	Pocket1	SARS-CoV-2	PDB	5
71	3C-like proteinase	MD	-7.08	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	11
72	Spike protein-heptad repeat 1		-7.03	QHD43416.1	Pocket5	SARS-CoV-2	Swiss-model	4
73	Papain-like protease	Monomer	-6.96	QHD43415.1	Pocket5	SARS-CoV-2	PDB	11
74	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-6.92	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	5
75	Nucleocapsid phosphoprotein	N terminal & Monomer	-6.89	QHD43423.2	Pocket3	SARS-CoV-2	PDB	6
76	RAC-gamma serine/threonine-protein kinase		-6.88	Q9Y243	Pocket5	human	PDB	1
77	3C-like proteinase	MD	-6.86	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	16
78	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-6.79	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	17
79	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-6.65	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	15
80	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-6.63	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	3
81	ORF7a protein		-6.53	P0DTC7	Pocket1	SARS-CoV-2	PDB	5
82	Non-structural protein 10		-6.52	P0DTC1	Pocket1	SARS-CoV-2	PDB	25
83	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-6.07	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	7
84	C type lectin domain family 4 member M		-6.06	Q9H2X3	Pocket2	human	PDB	4
85	Envelope protein	Monomer	-5.52	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	19
86	ORF7a protein		-5.47	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	15

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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