D3Targets-2019-nCoV

D3Docking

Job Title:isoco5

Job File:isco5.sdf

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

Molecular Descriptors:Molecular Weight: 146.04
Lipid-Water partition: 1.79
Number of Hydrogen Bond Acceptors: 2
Number of Hydrogen Bond Donors: 0
Number of Rotatable Bonds: 0
Number of Heavy Atoms: 11
Number of Aliphatic Rings of a Molecular: 0
Number of Aromatic Rings of a Molecular: 2
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		-7.71	O76074	Pocket1	human	PDB	42
2	Dihydroorotate dehydrogenase		-7.31	Q02127	Pocket1	human	PDB	55
3	Tyrosine-protein kinase ABL2		-7.31	P42684	Pocket1	human	PDB	33
4	ADP ribose phosphatase	Monomer	-7.25	QHD43415.1	Pocket1	SARS-CoV-2	PDB	37
5	ADP ribose phosphatase	Dimer	-7.23	QHD43415.1	Pocket2	SARS-CoV-2	PDB	38
6	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-7.22	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	30
7	RNA-dependent RNA polymerase	+RNA & +Mg	-7.15	QHD43415.1	Pocket6	SARS-CoV-2	PDB	56
8	RNA-dependent RNA polymerase	Only Nsp12 & MD	-7.13	P0DTD1	Pocket3	SARS-CoV-2	Molecular Dynamics	26
9	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-7.08	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	41
10	Heterogeneous nuclear ribonucleoprotein A1		-6.88	P09651	Pocket2	human	PDB	26
11	RAC-alpha serine/threonine-protein kinase		-6.87	P31749	Pocket7	human	PDB	15
12	Spike protein	Open	-6.81	QHD43416.1	Pocket10	SARS-CoV-2	PDB	25
13	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-6.77	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	26
14	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-6.67	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	30
15	Nucleocapsid phosphoprotein	N terminal & Tetramer	-6.64	QHD43423.2	Pocket1	SARS-CoV-2	PDB	42
16	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-6.64	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	50
17	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-6.61	P78536	Pocket1	human		44
18	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-6.61	P45984	Pocket3	human	Swiss-model	20
19	Disintegrin and metalloproteinase domain-containing protein 17		-6.58	P78536	Pocket1	human	Swiss-model	41
20	Spike protein-heptad repeat 1		-6.57	QHD43416.1	Pocket8	SARS-CoV-2	Swiss-model	3
21	2'-O-Methyltransferase		-6.54	P0DTD1	Pocket1	SARS-CoV-2	PDB	30
22	Spike protein	Closed	-6.52	QHD43416.1	Pocket2	SARS-CoV-2	PDB	49
23	Complement Component 3		-6.52	P01024	Pocket3	human	PDB	30
24	Uridylate-specific endoribonuclease	Dimer	-6.51	QHD43415.1	Pocket2	SARS-CoV-2	PDB	45
25	Uridylate-specific endoribonuclease	Monomer	-6.51	QHD43415.1	Pocket1	SARS-CoV-2	PDB	45
26	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-6.49	P53779	Pocket1	human	PDB	43
27	Angiotensin converting enzyme 2		-6.49	P59594	Pocket3	human	PDB	9
28	Spike protein	Open	-6.48	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	45
29	Non-structural protein 2		-6.48	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	54
30	Complement Component 5	Monomer	-6.38	P01031	Pocket1	human	PDB	52
31	Papain-like proteinase	Trimer	-6.37	QHD43415.1	Pocket3	SARS-CoV-2	PDB	43
32	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-6.37	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	41
33	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-6.36	P45983	Pocket3	human	Swiss-model	44
34	Complement Component 5	Dimer	-6.35	P01031	Pocket1	human	PDB	45
35	Transmembrane protease serine 2		-6.34	O15393	Pocket1	human	Robetta	37
36	3C-like proteinase	Monomer	-6.34	QHD43415.1	Pocket2	SARS-CoV-2	PDB	34
37	RAC-beta serine/threonine-protein kinase		-6.34	P31751	Pocket1	human	PDB	48
38	Non-structural protein 4		-6.33	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	51
39	RNA-dependent RNA polymerase		-6.29	QHD43415.1	Pocket1	SARS-CoV-2	PDB	30
40	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-6.29	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	45
41	ORF1ab 5325-5925 Helicase	Dimer	-6.27	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	50
42	Spike protein	Closed	-6.27	QHD43416.1	Pocket6	SARS-CoV-2	Swiss-model	27
43	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-6.27	/	Pocket1	human	PDB	44
44	Eukaryotic initiation factor 4A-I		-6.25	P60842	Pocket4	human	PDB	32
45	Caveolin-2		-6.21	P51636	Pocket1	human	Robetta	49
46	Envelope protein	Pentamer	-6.15	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	47
47	Furin		-6.1	P09958	Pocket1	human	PDB	51
48	Nucleocapsid phosphoprotein	N terminal	-6.09	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	52
49	Glycogen synthase kinase-3 beta		-6.05	P49841	Pocket1	human	PDB	49
50	Calnexin		-6.04	P27824	Pocket4	human	Swiss-model	49
51	Cyclophilin A		-6.01	P62937	Pocket1	human	PDB	43
52	Nucleocapsid phosphoprotein	C terminal & Monomer	-5.99	P0DTC9	Pocket1	SARS-CoV-2	PDB	46
53	Nucleocapsid phosphoprotein	C terminal	-5.94	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	42
54	Nonstructural protein NS8	Dimer	-5.87	A0A6C0N6C6	Pocket5	SARS-CoV-2	PDB	43
55	Spike protein S2 subunit		-5.86	/	Pocket1	SARS-CoV-2	PDB	47
56	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-5.85	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	59
57	Calnexin	+Ca	-5.85	P27823	Pocket4	human		52
58	AP2-associated protein kinase 1		-5.83	Q2M2I8	Pocket10	human	PDB	24
59	3C-like proteinase	MD	-5.83	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	46
60	3C-like proteinase	MD	-5.78	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	47
61	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-5.77	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	51
62	Nucleocapsid phosphoprotein	C terminal & Dimer	-5.75	P0DTC9	Pocket1	SARS-CoV-2	PDB	50
63	RAC-gamma serine/threonine-protein kinase		-5.71	Q9Y243	Pocket1	human	PDB	43
64	Nonstructural protein NS8	Monomer	-5.7	A0A6C0N6C6	Pocket2	SARS-CoV-2	PDB	52
65	Non-structural protein 6		-5.69	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	53
66	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-5.68	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	47
67	Non-structural protein 7 + Non-structural protein 8	Complex	-5.65	P0DTC1	Pocket3	SARS-CoV-2	PDB	54
68	3C-like proteinase	Dimer	-5.63	QHD43415.1	Pocket1	SARS-CoV-2	PDB	54
69	3C-like proteinase	MD	-5.59	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	49
70	Non-structural protein 10		-5.54	P0DTC1	Pocket1	SARS-CoV-2	PDB	51
71	Cathepsin L		-5.54	P07711	Pocket2	human	PDB	50
72	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-5.46	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	33
73	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-5.37	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	32
74	Non-structural protein 9	Dimer	-5.36	QHD43415.1	Pocket2	SARS-CoV-2	PDB	46
75	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-5.34	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	55
76	Nucleocapsid phosphoprotein	N terminal & Monomer	-5.27	QHD43423.2	Pocket1	SARS-CoV-2	PDB	47
77	Non-structural protein 9	Monomer	-5.24	QHD43415.1	Pocket1	SARS-CoV-2	PDB	53
78	3C-like proteinase	MD	-5.22	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	53
79	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-5.05	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	49
80	Papain-like protease	Monomer	-5.03	QHD43415.1	Pocket3	SARS-CoV-2	PDB	51
81	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-5	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	42
82	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-4.89	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	42
83	C type lectin domain family 4 member M		-4.76	Q9H2X3	Pocket1	human	PDB	51
84	ORF7a protein		-4.69	P0DTC7	Pocket1	SARS-CoV-2	PDB	54
85	ORF7a protein		-4.22	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	69
86	Envelope protein	Monomer	-4.16	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	64

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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