D3Targets-2019-nCoV

D3Docking

Job Title:title_220830151411

Job File:Structure2D_CID_23205.sdf

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

Molecular Descriptors:Molecular Weight: 262.12
Lipid-Water partition: 1.25
Number of Hydrogen Bond Acceptors: 4
Number of Hydrogen Bond Donors: 1
Number of Rotatable Bonds: 0
Number of Heavy Atoms: 19
Number of Aliphatic Rings of a Molecular: 3
Number of Aromatic Rings of a Molecular: 0
Topological Polar Suface Area: 63.6
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		-9.44	O76074	Pocket1	human	PDB	20
2	RNA-dependent RNA polymerase	+RNA & +Mg	-9.36	QHD43415.1	Pocket6	SARS-CoV-2	PDB	6
3	Spike protein	Open	-8.9	QHD43416.1	Pocket2	SARS-CoV-2	PDB	4
4	1-phosphatidylinositol 3-phosphate 5-kinase		-8.9	Q9Y2I7	Pocket2	human	PDB	20
5	Envelope protein	Pentamer	-8.89	P0DTC4	Pocket1	SARS-CoV-2	PDB	8
6	Spike protein	Closed	-8.88	QHD43416.1	Pocket2	SARS-CoV-2	PDB	5
7	Non-structural protein 2		-8.88	QHD43415.1	Pocket4	SARS-CoV-2	Robetta	13
8	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-8.82	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	10
9	RAC-alpha serine/threonine-protein kinase		-8.67	P31749	Pocket1	human	PDB	18
10	Nucleocapsid phosphoprotein	N terminal	-8.65	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	10
11	ORF1ab 5325-5925 Helicase	Dimer	-8.47	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	10
12	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-8.46	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	8
13	Sigma-1 receptor		-8.38	Q99720	Pocket2	human	PDB	30
14	Nucleocapsid phosphoprotein	N terminal & Tetramer	-8.36	QHD43423.2	Pocket1	SARS-CoV-2	PDB	10
15	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-8.35	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	10
16	Caveolin-2		-8.33	P51636	Pocket1	human	Robetta	19
17	Eukaryotic initiation factor 4A-I		-8.32	P60842	Pocket2	human	PDB	15
18	Complement Component 5	Dimer	-8.23	P01031	Pocket1	human	PDB	8
19	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-8.22	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	6
20	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-8.22	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	7
21	Anoctamin-6	Monomer	-8.2	Q4KMQ2	Pocket1	human	Swiss-model	6
22	Spike protein	Closed	-8.17	QHD43416.1	Pocket9	SARS-CoV-2	Swiss-model	2
23	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-8.17	P45984	Pocket1	human	Swiss-model	18
24	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-8.17	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	23
25	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-8.15	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	9
26	Complement Component 3		-8.13	P01024	Pocket8	human	PDB	3
27	RNA-dependent RNA polymerase		-8.12	QHD43415.1	Pocket3	SARS-CoV-2	PDB	3
28	Furin		-8.1	P09958	Pocket1	human	PDB	7
29	ADP ribose phosphatase	Monomer	-8.1	QHD43415.1	Pocket1	SARS-CoV-2	PDB	17
30	ADP ribose phosphatase	Dimer	-8.07	QHD43415.1	Pocket2	SARS-CoV-2	PDB	18
31	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-8.07	P45983	Pocket1	human	Swiss-model	19
32	Transmembrane protease serine 2		-8.05	O15393	Pocket2	human	Robetta	6
33	Non-structural protein 4		-8.03	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	16
34	Uridylate-specific endoribonuclease	Dimer	-8.03	QHD43415.1	Pocket3	SARS-CoV-2	PDB	10
35	3C-like proteinase	Dimer	-7.96	QHD43415.1	Pocket1	SARS-CoV-2	PDB	10
36	Anoctamin-6	Dimer	-7.95	Q4KMQ2	Pocket2	human	Swiss-model	8
37	Uridylate-specific endoribonuclease	Monomer	-7.93	QHD43415.1	Pocket1	SARS-CoV-2	PDB	11
38	Complement Component 5	Monomer	-7.91	P01031	Pocket1	human	PDB	19
39	Heterogeneous nuclear ribonucleoprotein A1		-7.89	P09651	Pocket1	human	PDB	15
40	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-7.87	P78536	Pocket1	human		10
41	Elongation factor 1-alpha 1		-7.87	P68104	Pocket3	human	PDB	11
42	Dihydroorotate dehydrogenase		-7.86	Q02127	Pocket4	human	PDB	11
43	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-7.83	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	8
44	Non-structural protein 6		-7.81	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	8
45	Papain-like proteinase	Trimer	-7.79	QHD43415.1	Pocket1	SARS-CoV-2	PDB	13
46	Disintegrin and metalloproteinase domain-containing protein 17		-7.75	P78536	Pocket1	human	Swiss-model	11
47	Spike protein	Open	-7.71	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	19
48	RNA-dependent RNA polymerase	Only Nsp12 & MD	-7.7	P0DTD1	Pocket9	SARS-CoV-2	Molecular Dynamics	4
49	Nucleocapsid phosphoprotein	C terminal & Monomer	-7.6	P0DTC9	Pocket1	SARS-CoV-2	PDB	20
50	Envelope protein	Pentamer	-7.55	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	18
51	Non-structural protein 10		-7.45	P0DTC1	Pocket1	SARS-CoV-2	PDB	7
52	RAC-beta serine/threonine-protein kinase		-7.43	P31751	Pocket1	human	PDB	25
53	Nonstructural protein NS8	Dimer	-7.4	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	21
54	3C-like proteinase	MD	-7.33	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	9
55	AP2-associated protein kinase 1		-7.29	Q2M2I8	Pocket1	human	PDB	17
56	Angiotensin converting enzyme 2		-7.27	P59594	Pocket1	human	PDB	18
57	Glycogen synthase kinase-3 beta		-7.26	P49841	Pocket1	human	PDB	22
58	2'-O-Methyltransferase		-7.24	P0DTD1	Pocket10	SARS-CoV-2	PDB	3
59	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-7.23	/	Pocket1	human	PDB	20
60	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-7.22	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	7
61	Heat shock protein 90		-7.22	P07900	Pocket3	human	PDB	21
62	3C-like proteinase	Monomer	-7.21	QHD43415.1	Pocket7	SARS-CoV-2	PDB	1
63	Nucleocapsid phosphoprotein	C terminal & Dimer	-7.2	P0DTC9	Pocket1	SARS-CoV-2	PDB	13
64	Nucleocapsid phosphoprotein	C terminal	-7.16	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	17
65	3C-like proteinase	MD	-7.13	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	11
66	3C-like proteinase	MD	-7.08	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	15
67	Cyclophilin A		-7.03	P62937	Pocket1	human	PDB	7
68	Non-structural protein 9	Dimer	-6.99	QHD43415.1	Pocket2	SARS-CoV-2	PDB	11
69	Tyrosine-protein kinase ABL2		-6.99	P42684	Pocket1	human	PDB	45
70	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-6.99	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	33
71	RAC-gamma serine/threonine-protein kinase		-6.97	Q9Y243	Pocket1	human	PDB	9
72	Plasminogen activator inhibitor 1	Monomer	-6.96	P05121	Pocket3	human	PDB	10
73	Spike protein S2 subunit		-6.95	/	Pocket1	SARS-CoV-2	PDB	17
74	Nonstructural protein NS8	Monomer	-6.91	A0A6C0N6C6	Pocket2	SARS-CoV-2	PDB	23
75	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-6.89	P53779	Pocket4	human	PDB	12
76	Tyrosine-protein kinase receptor UFO		-6.89	P30530	Pocket1	human	PDB	19
77	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-6.86	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	11
78	Calnexin		-6.85	P27824	Pocket4	human	Swiss-model	15
79	Calnexin	+Ca	-6.84	P27823	Pocket4	human		13
80	3C-like proteinase	MD	-6.8	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	17
81	Non-structural protein 7 + Non-structural protein 8	Complex	-6.7	P0DTC1	Pocket3	SARS-CoV-2	PDB	21
82	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-6.68	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	13
83	Papain-like protease	Monomer	-6.55	QHD43415.1	Pocket5	SARS-CoV-2	PDB	21
84	Cathepsin L		-6.48	P07711	Pocket2	human	PDB	22
85	Nucleocapsid phosphoprotein	N terminal & Monomer	-6.4	QHD43423.2	Pocket1	SARS-CoV-2	PDB	13
86	Guanylate kinase		-6.39	Q16774	Pocket2	human	PDB	6
87	Spike protein-heptad repeat 1		-6.3	QHD43416.1	Pocket10	SARS-CoV-2	Swiss-model	19
88	Basigin		-6.26	P35613	Pocket2	human	PDB	7
89	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-6.08	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	28
90	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-6.02	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	19
91	Non-structural protein 9	Monomer	-6	QHD43415.1	Pocket2	SARS-CoV-2	PDB	16
92	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-5.81	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	27
93	C type lectin domain family 4 member M		-5.78	Q9H2X3	Pocket1	human	PDB	17
94	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-5.76	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	16
95	ORF7a protein		-5.7	P0DTC7	Pocket1	SARS-CoV-2	PDB	21
96	Envelope protein	Monomer	-5.5	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	19
97	ORF7a protein		-4.89	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	42

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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