D3Targets-2019-nCoV

D3Docking

Job Title:title_210604140440

Job File:lvkui.sdf

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

Molecular Descriptors:Molecular Weight: 318.19
Lipid-Water partition: 5.42
Number of Hydrogen Bond Acceptors: 2
Number of Hydrogen Bond Donors: 1
Number of Rotatable Bonds: 8
Number of Heavy Atoms: 22
Number of Aliphatic Rings of a Molecular: 0
Number of Aromatic Rings of a Molecular: 2
Topological Polar Suface Area: 15.27
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		-8.94	O76074	Pocket1	human	PDB	23
2	Sigma-1 receptor		-8.75	Q99720	Pocket2	human	PDB	20
3	Dihydroorotate dehydrogenase		-8.66	Q02127	Pocket2	human	PDB	7
4	Elongation factor 1-alpha 1		-8.5	P68104	Pocket5	human	PDB	7
5	RAC-alpha serine/threonine-protein kinase		-8.37	P31749	Pocket1	human	PDB	25
6	1-phosphatidylinositol 3-phosphate 5-kinase		-8.33	Q9Y2I7	Pocket7	human	PDB	17
7	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-8.24	P45984	Pocket1	human	Swiss-model	17
8	Envelope protein	Pentamer	-8.23	P0DTC4	Pocket1	SARS-CoV-2	PDB	12
9	Non-structural protein 2		-7.98	QHD43415.1	Pocket4	SARS-CoV-2	Robetta	24
10	ADP ribose phosphatase	Monomer	-7.93	QHD43415.1	Pocket1	SARS-CoV-2	PDB	22
11	Anoctamin-6	Dimer	-7.89	Q4KMQ2	Pocket1	human	Swiss-model	23
12	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-7.83	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	18
13	Glycogen synthase kinase-3 beta		-7.77	P49841	Pocket1	human	PDB	17
14	ADP ribose phosphatase	Dimer	-7.76	QHD43415.1	Pocket3	SARS-CoV-2	PDB	20
15	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-7.66	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	29
16	Caveolin-2		-7.65	P51636	Pocket1	human	Robetta	23
17	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-7.43	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	38
18	Non-structural protein 4		-7.43	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	27
19	Eukaryotic initiation factor 4A-I		-7.41	P60842	Pocket2	human	PDB	29
20	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-7.41	P45983	Pocket1	human	Swiss-model	27
21	RAC-beta serine/threonine-protein kinase		-7.4	P31751	Pocket1	human	PDB	26
22	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-7.39	P53779	Pocket1	human	PDB	21
23	RNA-dependent RNA polymerase	+RNA & +Mg	-7.37	QHD43415.1	Pocket6	SARS-CoV-2	PDB	52
24	ORF1ab 5325-5925 Helicase	Dimer	-7.35	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	26
25	Nucleocapsid phosphoprotein	N terminal	-7.34	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	26
26	Tyrosine-protein kinase ABL2		-7.32	P42684	Pocket1	human	PDB	33
27	Complement Component 5	Dimer	-7.32	P01031	Pocket1	human	PDB	27
28	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-7.26	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	23
29	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-7.25	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	31
30	Spike protein	Open	-7.14	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	29
31	Papain-like proteinase	Trimer	-7.1	QHD43415.1	Pocket3	SARS-CoV-2	PDB	29
32	Anoctamin-6	Monomer	-7.09	Q4KMQ2	Pocket7	human	Swiss-model	37
33	Spike protein	Open	-6.98	QHD43416.1	Pocket8	SARS-CoV-2	PDB	25
34	Heterogeneous nuclear ribonucleoprotein A1		-6.94	P09651	Pocket1	human	PDB	36
35	Complement Component 5	Monomer	-6.94	P01031	Pocket1	human	PDB	39
36	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-6.91	/	Pocket1	human	PDB	26
37	AP2-associated protein kinase 1		-6.91	Q2M2I8	Pocket1	human	PDB	24
38	Nonstructural protein NS8	Dimer	-6.88	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	32
39	Spike protein	Closed	-6.88	QHD43416.1	Pocket2	SARS-CoV-2	PDB	36
40	Envelope protein	Pentamer	-6.88	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	27
41	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-6.86	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	28
42	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-6.86	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	28
43	RNA-dependent RNA polymerase	Only Nsp12 & MD	-6.79	P0DTD1	Pocket2	SARS-CoV-2	Molecular Dynamics	27
44	3C-like proteinase	Dimer	-6.69	QHD43415.1	Pocket2	SARS-CoV-2	PDB	27
45	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-6.69	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	33
46	RNA-dependent RNA polymerase		-6.68	QHD43415.1	Pocket4	SARS-CoV-2	PDB	21
47	3C-like proteinase	MD	-6.61	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	20
48	Non-structural protein 6		-6.6	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	31
49	Nucleocapsid phosphoprotein	C terminal & Monomer	-6.56	P0DTC9	Pocket1	SARS-CoV-2	PDB	36
50	Uridylate-specific endoribonuclease	Monomer	-6.56	QHD43415.1	Pocket1	SARS-CoV-2	PDB	40
51	Nonstructural protein NS8	Monomer	-6.55	A0A6C0N6C6	Pocket2	SARS-CoV-2	PDB	29
52	Spike protein	Closed	-6.55	QHD43416.1	Pocket6	SARS-CoV-2	Swiss-model	18
53	Non-structural protein 7 + Non-structural protein 8	Complex	-6.52	P0DTC1	Pocket2	SARS-CoV-2	PDB	23
54	Nucleocapsid phosphoprotein	N terminal & Tetramer	-6.51	QHD43423.2	Pocket1	SARS-CoV-2	PDB	48
55	Complement Component 3		-6.44	P01024	Pocket8	human	PDB	38
56	Heat shock protein 90		-6.44	P07900	Pocket3	human	PDB	32
57	Disintegrin and metalloproteinase domain-containing protein 17		-6.34	P78536	Pocket1	human	Swiss-model	47
58	Cyclophilin A		-6.31	P62937	Pocket1	human	PDB	31
59	Uridylate-specific endoribonuclease	Dimer	-6.3	QHD43415.1	Pocket5	SARS-CoV-2	PDB	24
60	Angiotensin converting enzyme 2		-6.29	P59594	Pocket1	human	PDB	43
61	Tyrosine-protein kinase receptor UFO		-6.29	P30530	Pocket1	human	PDB	33
62	Cathepsin L		-6.28	P07711	Pocket2	human	PDB	24
63	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-6.28	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	40
64	Nucleocapsid phosphoprotein	C terminal	-6.27	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	34
65	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-6.25	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	33
66	Plasminogen activator inhibitor 1	Monomer	-6.25	P05121	Pocket5	human	PDB	29
67	Spike protein S2 subunit		-6.24	/	Pocket2	SARS-CoV-2	PDB	26
68	3C-like proteinase	MD	-6.19	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	34
69	2'-O-Methyltransferase		-6.18	P0DTD1	Pocket3	SARS-CoV-2	PDB	27
70	Transmembrane protease serine 2		-6.16	O15393	Pocket2	human	Robetta	39
71	Furin		-6.16	P09958	Pocket1	human	PDB	47
72	Spike protein-heptad repeat 1		-6.12	QHD43416.1	Pocket12	SARS-CoV-2	Swiss-model	22
73	3C-like proteinase	MD	-6.07	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	37
74	3C-like proteinase	Monomer	-6.04	QHD43415.1	Pocket5	SARS-CoV-2	PDB	30
75	Nucleocapsid phosphoprotein	C terminal & Dimer	-6.02	P0DTC9	Pocket5	SARS-CoV-2	PDB	31
76	Papain-like protease	Monomer	-5.97	QHD43415.1	Pocket9	SARS-CoV-2	PDB	14
77	RAC-gamma serine/threonine-protein kinase		-5.97	Q9Y243	Pocket1	human	PDB	27
78	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-5.93	P78536	Pocket1	human		60
79	3C-like proteinase	MD	-5.92	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	39
80	Calnexin		-5.91	P27824	Pocket5	human	Swiss-model	22
81	Calnexin	+Ca	-5.88	P27823	Pocket5	human		17
82	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-5.77	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	41
83	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-5.76	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	22
84	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-5.75	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	30
85	Nucleocapsid phosphoprotein	N terminal & Monomer	-5.75	QHD43423.2	Pocket3	SARS-CoV-2	PDB	26
86	Non-structural protein 9	Monomer	-5.71	QHD43415.1	Pocket1	SARS-CoV-2	PDB	37
87	Non-structural protein 10		-5.71	P0DTC1	Pocket1	SARS-CoV-2	PDB	47
88	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-5.7	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	21
89	Non-structural protein 9	Dimer	-5.69	QHD43415.1	Pocket1	SARS-CoV-2	PDB	31
90	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-5.62	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	46
91	C type lectin domain family 4 member M		-5.54	Q9H2X3	Pocket1	human	PDB	25
92	Guanylate kinase		-5.37	Q16774	Pocket1	human	PDB	38
93	ORF7a protein		-5.23	P0DTC7	Pocket1	SARS-CoV-2	PDB	33
94	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-5.2	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	27
95	Basigin		-4.9	P35613	Pocket2	human	PDB	58
96	Envelope protein	Monomer	-4.8	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	30
97	ORF7a protein		-4.37	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	65

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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