D3Targets-2019-nCoV

D3Docking

Job Title:title_220830151125

Job File:Structure2D_CID_5281437.sdf

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

Molecular Descriptors:Molecular Weight: 232.15
Lipid-Water partition: 3.55
Number of Hydrogen Bond Acceptors: 2
Number of Hydrogen Bond Donors: 0
Number of Rotatable Bonds: 0
Number of Heavy Atoms: 17
Number of Aliphatic Rings of a Molecular: 2
Number of Aromatic Rings of a Molecular: 0
Topological Polar Suface Area: 26.3
Druglikeness: Excellent

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	Envelope protein	Pentamer	-9.73	P0DTC4	Pocket1	SARS-CoV-2	PDB	4
2	Sigma-1 receptor		-9.23	Q99720	Pocket2	human	PDB	13
3	1-phosphatidylinositol 3-phosphate 5-kinase		-9.13	Q9Y2I7	Pocket2	human	PDB	16
4	cGMP-specific 3',5'-cyclic phosphodiesterase		-8.87	O76074	Pocket1	human	PDB	24
5	Non-structural protein 2		-8.81	QHD43415.1	Pocket4	SARS-CoV-2	Robetta	13
6	RAC-alpha serine/threonine-protein kinase		-8.79	P31749	Pocket1	human	PDB	18
7	Anoctamin-6	Monomer	-8.38	Q4KMQ2	Pocket7	human	Swiss-model	13
8	Anoctamin-6	Dimer	-8.33	Q4KMQ2	Pocket1	human	Swiss-model	15
9	ORF1ab 5325-5925 Helicase	Dimer	-8.32	QHD43415.1	Pocket5	SARS-CoV-2	Swiss-model	10
10	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-8.31	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	10
11	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-8.22	P45983	Pocket1	human	Swiss-model	19
12	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-8.12	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	23
13	Spike protein	Open	-8.07	QHD43416.1	Pocket2	SARS-CoV-2	PDB	14
14	Caveolin-2		-8.05	P51636	Pocket1	human	Robetta	21
15	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-8.04	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	24
16	Spike protein	Closed	-8.01	QHD43416.1	Pocket2	SARS-CoV-2	PDB	17
17	Nucleocapsid phosphoprotein	N terminal	-7.98	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	17
18	Elongation factor 1-alpha 1		-7.98	P68104	Pocket5	human	PDB	13
19	Dihydroorotate dehydrogenase		-7.91	Q02127	Pocket1	human	PDB	40
20	Complement Component 5	Monomer	-7.84	P01031	Pocket1	human	PDB	20
21	Non-structural protein 4		-7.8	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	23
22	Eukaryotic initiation factor 4A-I		-7.75	P60842	Pocket2	human	PDB	25
23	Complement Component 5	Dimer	-7.68	P01031	Pocket1	human	PDB	21
24	Uridylate-specific endoribonuclease	Monomer	-7.59	QHD43415.1	Pocket1	SARS-CoV-2	PDB	14
25	Uridylate-specific endoribonuclease	Dimer	-7.57	QHD43415.1	Pocket2	SARS-CoV-2	PDB	15
26	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-7.57	P53779	Pocket1	human	PDB	20
27	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-7.57	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	25
28	RAC-beta serine/threonine-protein kinase		-7.55	P31751	Pocket1	human	PDB	22
29	Heat shock protein 90		-7.54	P07900	Pocket3	human	PDB	12
30	Complement Component 3		-7.51	P01024	Pocket8	human	PDB	4
31	Spike protein	Open	-7.51	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	7
32	Glycogen synthase kinase-3 beta		-7.48	P49841	Pocket1	human	PDB	19
33	Nucleocapsid phosphoprotein	N terminal & Tetramer	-7.43	QHD43423.2	Pocket1	SARS-CoV-2	PDB	21
34	ADP ribose phosphatase	Monomer	-7.42	QHD43415.1	Pocket1	SARS-CoV-2	PDB	33
35	ADP ribose phosphatase	Dimer	-7.42	QHD43415.1	Pocket2	SARS-CoV-2	PDB	32
36	Furin		-7.39	P09958	Pocket1	human	PDB	16
37	Transmembrane protease serine 2		-7.39	O15393	Pocket3	human	Robetta	12
38	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-7.37	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	20
39	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-7.37	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	20
40	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-7.35	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	22
41	Papain-like proteinase	Trimer	-7.32	QHD43415.1	Pocket1	SARS-CoV-2	PDB	19
42	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-7.31	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	13
43	RNA-dependent RNA polymerase	Only Nsp12 & MD	-7.29	P0DTD1	Pocket3	SARS-CoV-2	Molecular Dynamics	22
44	Spike protein	Closed	-7.28	QHD43416.1	Pocket2	SARS-CoV-2	Swiss-model	4
45	Nonstructural protein NS8	Dimer	-7.27	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	24
46	AP2-associated protein kinase 1		-7.27	Q2M2I8	Pocket1	human	PDB	17
47	Envelope protein	Pentamer	-7.24	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	22
48	Non-structural protein 6		-7.24	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	19
49	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-7.23	/	Pocket1	human	PDB	20
50	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-7.18	P45984	Pocket1	human	Swiss-model	36
51	Nucleocapsid phosphoprotein	C terminal & Monomer	-7.16	P0DTC9	Pocket1	SARS-CoV-2	PDB	26
52	2'-O-Methyltransferase		-7.04	P0DTD1	Pocket1	SARS-CoV-2	PDB	19
53	3C-like proteinase	Dimer	-7.04	QHD43415.1	Pocket2	SARS-CoV-2	PDB	24
54	Tyrosine-protein kinase receptor UFO		-7	P30530	Pocket1	human	PDB	17
55	Heterogeneous nuclear ribonucleoprotein A1		-6.97	P09651	Pocket1	human	PDB	35
56	RNA-dependent RNA polymerase	+RNA & +Mg	-6.96	QHD43415.1	Pocket2	SARS-CoV-2	PDB	17
57	Plasminogen activator inhibitor 1	Monomer	-6.92	P05121	Pocket2	human	PDB	12
58	3C-like proteinase	MD	-6.9	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	9
59	Non-structural protein 7 + Non-structural protein 8	Complex	-6.86	P0DTC1	Pocket3	SARS-CoV-2	PDB	18
60	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-6.82	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	26
61	RNA-dependent RNA polymerase		-6.81	QHD43415.1	Pocket1	SARS-CoV-2	PDB	19
62	3C-like proteinase	Monomer	-6.81	QHD43415.1	Pocket3	SARS-CoV-2	PDB	7
63	Nucleocapsid phosphoprotein	C terminal	-6.77	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	28
64	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-6.76	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	12
65	Calnexin	+Ca	-6.73	P27823	Pocket4	human		16
66	Calnexin		-6.73	P27824	Pocket4	human	Swiss-model	17
67	Cyclophilin A		-6.72	P62937	Pocket1	human	PDB	17
68	Non-structural protein 10		-6.71	P0DTC1	Pocket1	SARS-CoV-2	PDB	21
69	Angiotensin converting enzyme 2		-6.7	P59594	Pocket1	human	PDB	32
70	Nonstructural protein NS8	Monomer	-6.7	A0A6C0N6C6	Pocket2	SARS-CoV-2	PDB	25
71	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-6.68	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	17
72	Nucleocapsid phosphoprotein	C terminal & Dimer	-6.64	P0DTC9	Pocket5	SARS-CoV-2	PDB	14
73	3C-like proteinase	MD	-6.58	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	19
74	Tyrosine-protein kinase ABL2		-6.46	P42684	Pocket1	human	PDB	58
75	Disintegrin and metalloproteinase domain-containing protein 17		-6.37	P78536	Pocket2	human	Swiss-model	17
76	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-6.37	P78536	Pocket2	human		19
77	Spike protein S2 subunit		-6.34	/	Pocket1	SARS-CoV-2	PDB	26
78	Papain-like protease	Monomer	-6.32	QHD43415.1	Pocket3	SARS-CoV-2	PDB	9
79	Spike protein-heptad repeat 1		-6.3	QHD43416.1	Pocket3	SARS-CoV-2	Swiss-model	27
80	3C-like proteinase	MD	-6.23	QHD43415.1	Pocket5	SARS-CoV-2	Swiss-model	10
81	RAC-gamma serine/threonine-protein kinase		-6.19	Q9Y243	Pocket4	human	PDB	3
82	Non-structural protein 9	Dimer	-6.19	QHD43415.1	Pocket2	SARS-CoV-2	PDB	24
83	3C-like proteinase	MD	-6.12	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	36
84	Cathepsin L		-6.09	P07711	Pocket2	human	PDB	28
85	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-6.03	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	18
86	Non-structural protein 9	Monomer	-5.91	QHD43415.1	Pocket2	SARS-CoV-2	PDB	20
87	Nucleocapsid phosphoprotein	N terminal & Monomer	-5.83	QHD43423.2	Pocket1	SARS-CoV-2	PDB	27
88	ORF7a protein		-5.79	P0DTC7	Pocket1	SARS-CoV-2	PDB	19
89	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-5.75	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	31
90	Guanylate kinase		-5.68	Q16774	Pocket1	human	PDB	27
91	Basigin		-5.54	P35613	Pocket1	human	PDB	24
92	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-5.51	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	19
93	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-5.51	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	31
94	C type lectin domain family 4 member M		-5.4	Q9H2X3	Pocket1	human	PDB	33
95	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-5.33	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	26
96	Envelope protein	Monomer	-5.14	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	27
97	ORF7a protein		-4.77	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	46

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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