D3Targets-2019-nCoV

D3Docking

Job Title:title_201103092810

Job File:PMR020.sdf

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

Molecular Descriptors:Molecular Weight: 402.13
Lipid-Water partition: 3.51
Number of Hydrogen Bond Acceptors: 8
Number of Hydrogen Bond Donors: 0
Number of Rotatable Bonds: 7
Number of Heavy Atoms: 29
Number of Aliphatic Rings of a Molecular: 0
Number of Aromatic Rings of a Molecular: 3
Topological Polar Suface Area: 85.59
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		-8.95	O76074	Pocket1	human	PDB	23
2	RAC-alpha serine/threonine-protein kinase		-8.89	P31749	Pocket1	human	PDB	18
3	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-8.81	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	11
4	Dihydroorotate dehydrogenase		-8.76	Q02127	Pocket1	human	PDB	25
5	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-8.25	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	11
6	RNA-dependent RNA polymerase	+RNA & +Mg	-8.14	QHD43415.1	Pocket6	SARS-CoV-2	PDB	32
7	Spike protein	Closed	-8.08	QHD43416.1	Pocket1	SARS-CoV-2	PDB	10
8	Complement Component 5	Dimer	-8.07	P01031	Pocket1	human	PDB	12
9	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-7.94	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	3
10	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-7.94	P53779	Pocket1	human	PDB	16
11	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-7.94	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	5
12	Glycogen synthase kinase-3 beta		-7.91	P49841	Pocket1	human	PDB	13
13	Non-structural protein 2		-7.83	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	21
14	ORF1ab 5325-5925 Helicase	Dimer	-7.8	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	11
15	ADP ribose phosphatase	Dimer	-7.78	QHD43415.1	Pocket2	SARS-CoV-2	PDB	23
16	Nucleocapsid phosphoprotein	N terminal & Tetramer	-7.77	QHD43423.2	Pocket1	SARS-CoV-2	PDB	17
17	2'-O-Methyltransferase		-7.73	P0DTD1	Pocket1	SARS-CoV-2	PDB	8
18	Spike protein	Open	-7.71	QHD43416.1	Pocket2	SARS-CoV-2	PDB	23
19	Nucleocapsid phosphoprotein	N terminal	-7.56	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	23
20	Nonstructural protein NS8	Dimer	-7.51	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	20
21	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-7.5	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	9
22	Papain-like proteinase	Trimer	-7.46	QHD43415.1	Pocket1	SARS-CoV-2	PDB	17
23	Furin		-7.45	P09958	Pocket1	human	PDB	16
24	Heterogeneous nuclear ribonucleoprotein A1		-7.44	P09651	Pocket1	human	PDB	24
25	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-7.43	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	19
26	Non-structural protein 4		-7.39	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	28
27	RNA-dependent RNA polymerase	Only Nsp12 & MD	-7.36	P0DTD1	Pocket1	SARS-CoV-2	Molecular Dynamics	13
28	Transmembrane protease serine 2		-7.32	O15393	Pocket1	human	Robetta	20
29	Tyrosine-protein kinase ABL2		-7.29	P42684	Pocket1	human	PDB	33
30	Caveolin-2		-7.28	P51636	Pocket1	human	Robetta	33
31	AP2-associated protein kinase 1		-7.24	Q2M2I8	Pocket1	human	PDB	17
32	RAC-beta serine/threonine-protein kinase		-7.22	P31751	Pocket1	human	PDB	29
33	Eukaryotic initiation factor 4A-I		-7.22	P60842	Pocket2	human	PDB	33
34	Complement Component 5	Monomer	-7.21	P01031	Pocket1	human	PDB	32
35	Nucleocapsid phosphoprotein	C terminal & Monomer	-7.2	P0DTC9	Pocket1	SARS-CoV-2	PDB	26
36	3C-like proteinase	Dimer	-7.17	QHD43415.1	Pocket2	SARS-CoV-2	PDB	20
37	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-7.17	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	45
38	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-7.15	P45984	Pocket1	human	Swiss-model	36
39	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-7.15	P45983	Pocket1	human	Swiss-model	35
40	Spike protein	Closed	-7.11	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	20
41	3C-like proteinase	Monomer	-7.1	QHD43415.1	Pocket5	SARS-CoV-2	PDB	6
42	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-7.09	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	19
43	Angiotensin converting enzyme 2		-7.09	P59594	Pocket1	human	PDB	24
44	Spike protein S2 subunit		-7.08	/	Pocket1	SARS-CoV-2	PDB	14
45	3C-like proteinase	MD	-7.06	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	15
46	Uridylate-specific endoribonuclease	Monomer	-7.03	QHD43415.1	Pocket1	SARS-CoV-2	PDB	28
47	Cyclophilin A		-7.03	P62937	Pocket1	human	PDB	7
48	RNA-dependent RNA polymerase		-7.02	QHD43415.1	Pocket4	SARS-CoV-2	PDB	13
49	Uridylate-specific endoribonuclease	Dimer	-7.02	QHD43415.1	Pocket2	SARS-CoV-2	PDB	30
50	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-6.91	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	25
51	ADP ribose phosphatase	Monomer	-6.85	QHD43415.1	Pocket1	SARS-CoV-2	PDB	48
52	Envelope protein	Pentamer	-6.82	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	27
53	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-6.73	/	Pocket1	human	PDB	29
54	Complement Component 3		-6.69	P01024	Pocket6	human	PDB	14
55	Nucleocapsid phosphoprotein	C terminal & Dimer	-6.65	P0DTC9	Pocket2	SARS-CoV-2	PDB	11
56	Papain-like protease	Monomer	-6.65	QHD43415.1	Pocket5	SARS-CoV-2	PDB	19
57	Disintegrin and metalloproteinase domain-containing protein 17		-6.6	P78536	Pocket1	human	Swiss-model	41
58	Cathepsin L		-6.6	P07711	Pocket2	human	PDB	19
59	3C-like proteinase	MD	-6.58	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	19
60	Spike protein	Open	-6.56	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	22
61	3C-like proteinase	MD	-6.5	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	9
62	Nucleocapsid phosphoprotein	C terminal	-6.47	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	30
63	3C-like proteinase	MD	-6.46	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	23
64	Non-structural protein 7 + Non-structural protein 8	Complex	-6.42	P0DTC1	Pocket6	SARS-CoV-2	PDB	7
65	Non-structural protein 10		-6.4	P0DTC1	Pocket1	SARS-CoV-2	PDB	29
66	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-6.31	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	48
67	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-6.25	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	22
68	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-6.21	P78536	Pocket2	human		21
69	Non-structural protein 9	Dimer	-6.2	QHD43415.1	Pocket2	SARS-CoV-2	PDB	24
70	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-6.19	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	27
71	Calnexin		-6.18	P27824	Pocket4	human	Swiss-model	42
72	Nonstructural protein NS8	Monomer	-6.15	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	19
73	Nucleocapsid phosphoprotein	N terminal & Monomer	-6.15	QHD43423.2	Pocket1	SARS-CoV-2	PDB	23
74	Spike protein-heptad repeat 1		-6.13	QHD43416.1	Pocket3	SARS-CoV-2	Swiss-model	30
75	Non-structural protein 6		-6.08	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	46
76	Calnexin	+Ca	-5.93	P27823	Pocket4	human		46
77	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-5.88	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	21
78	Non-structural protein 9	Monomer	-5.76	QHD43415.1	Pocket1	SARS-CoV-2	PDB	37
79	RAC-gamma serine/threonine-protein kinase		-5.73	Q9Y243	Pocket1	human	PDB	40
80	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-5.71	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	44
81	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-5.71	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	27
82	C type lectin domain family 4 member M		-5.41	Q9H2X3	Pocket2	human	PDB	21
83	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-5.34	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	26
84	ORF7a protein		-5.28	P0DTC7	Pocket1	SARS-CoV-2	PDB	33
85	Envelope protein	Monomer	-5.26	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	25
86	ORF7a protein		-4.71	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	48

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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