D3Targets-2019-nCoV

D3Docking

Job Title:title_220830151757

Job File:Structure2D_CID_442266.sdf

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

Molecular Descriptors:Molecular Weight: 276.1
Lipid-Water partition: 0.28
Number of Hydrogen Bond Acceptors: 5
Number of Hydrogen Bond Donors: 2
Number of Rotatable Bonds: 1
Number of Heavy Atoms: 20
Number of Aliphatic Rings of a Molecular: 3
Number of Aromatic Rings of a Molecular: 0
Topological Polar Suface Area: 83.83
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		-10.25	O76074	Pocket1	human	PDB	13
2	RAC-alpha serine/threonine-protein kinase		-9.85	P31749	Pocket1	human	PDB	9
3	Dihydroorotate dehydrogenase		-9.84	Q02127	Pocket1	human	PDB	11
4	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-9.51	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	3
5	1-phosphatidylinositol 3-phosphate 5-kinase		-9.44	Q9Y2I7	Pocket2	human	PDB	13
6	Non-structural protein 2		-9.05	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	4
7	Nucleocapsid phosphoprotein	N terminal	-9.05	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	8
8	Sigma-1 receptor		-9.01	Q99720	Pocket2	human	PDB	17
9	Spike protein	Open	-8.95	QHD43416.1	Pocket8	SARS-CoV-2	PDB	2
10	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-8.93	P53779	Pocket1	human	PDB	6
11	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-8.9	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	7
12	Glycogen synthase kinase-3 beta		-8.87	P49841	Pocket1	human	PDB	4
13	Nucleocapsid phosphoprotein	N terminal & Tetramer	-8.85	QHD43423.2	Pocket1	SARS-CoV-2	PDB	4
14	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-8.79	P45983	Pocket1	human	Swiss-model	7
15	Heterogeneous nuclear ribonucleoprotein A1		-8.79	P09651	Pocket1	human	PDB	6
16	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-8.68	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	2
17	Spike protein	Closed	-8.66	QHD43416.1	Pocket17	SARS-CoV-2	PDB	2
18	Nucleocapsid phosphoprotein	C terminal & Monomer	-8.61	P0DTC9	Pocket1	SARS-CoV-2	PDB	6
19	RNA-dependent RNA polymerase	+RNA & +Mg	-8.6	QHD43415.1	Pocket1	SARS-CoV-2	PDB	6
20	Anoctamin-6	Monomer	-8.6	Q4KMQ2	Pocket1	human	Swiss-model	4
21	Papain-like proteinase	Trimer	-8.56	QHD43415.1	Pocket3	SARS-CoV-2	PDB	3
22	Complement Component 5	Monomer	-8.54	P01031	Pocket1	human	PDB	8
23	Complement Component 3		-8.49	P01024	Pocket8	human	PDB	2
24	Caveolin-2		-8.48	P51636	Pocket1	human	Robetta	17
25	Anoctamin-6	Dimer	-8.46	Q4KMQ2	Pocket3	human	Swiss-model	6
26	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-8.41	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	3
27	Complement Component 5	Dimer	-8.39	P01031	Pocket1	human	PDB	8
28	Uridylate-specific endoribonuclease	Monomer	-8.36	QHD43415.1	Pocket1	SARS-CoV-2	PDB	9
29	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-8.36	P45984	Pocket1	human	Swiss-model	16
30	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-8.32	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	21
31	Uridylate-specific endoribonuclease	Dimer	-8.31	QHD43415.1	Pocket3	SARS-CoV-2	PDB	8
32	ORF1ab 5325-5925 Helicase	Dimer	-8.3	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	6
33	ADP ribose phosphatase	Dimer	-8.22	QHD43415.1	Pocket3	SARS-CoV-2	PDB	14
34	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-8.22	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	12
35	Nonstructural protein NS8	Dimer	-8.21	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	7
36	AP2-associated protein kinase 1		-8.2	Q2M2I8	Pocket1	human	PDB	6
37	ADP ribose phosphatase	Monomer	-8.19	QHD43415.1	Pocket1	SARS-CoV-2	PDB	15
38	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-8.18	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	7
39	RAC-beta serine/threonine-protein kinase		-8.18	P31751	Pocket1	human	PDB	9
40	Furin		-8.16	P09958	Pocket1	human	PDB	7
41	RNA-dependent RNA polymerase	Only Nsp12 & MD	-8.15	P0DTD1	Pocket1	SARS-CoV-2	Molecular Dynamics	4
42	2'-O-Methyltransferase		-8.14	P0DTD1	Pocket1	SARS-CoV-2	PDB	4
43	Envelope protein	Pentamer	-8.13	P0DTC4	Pocket1	SARS-CoV-2	PDB	15
44	3C-like proteinase	Dimer	-8.12	QHD43415.1	Pocket2	SARS-CoV-2	PDB	6
45	Non-structural protein 4		-8.05	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	16
46	3C-like proteinase	MD	-8.01	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	3
47	Transmembrane protease serine 2		-7.99	O15393	Pocket1	human	Robetta	9
48	Elongation factor 1-alpha 1		-7.98	P68104	Pocket5	human	PDB	13
49	Spike protein	Open	-7.93	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	16
50	Eukaryotic initiation factor 4A-I		-7.75	P60842	Pocket4	human	PDB	3
51	Nucleocapsid phosphoprotein	C terminal & Dimer	-7.63	P0DTC9	Pocket1	SARS-CoV-2	PDB	7
52	Spike protein	Closed	-7.63	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	11
53	Non-structural protein 7 + Non-structural protein 8	Complex	-7.63	P0DTC1	Pocket3	SARS-CoV-2	PDB	2
54	Spike protein S2 subunit		-7.6	/	Pocket1	SARS-CoV-2	PDB	8
55	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-7.58	P78536	Pocket1	human		15
56	Plasminogen activator inhibitor 1	Monomer	-7.58	P05121	Pocket5	human	PDB	4
57	Tyrosine-protein kinase ABL2		-7.55	P42684	Pocket1	human	PDB	28
58	Heat shock protein 90		-7.54	P07900	Pocket3	human	PDB	12
59	Nonstructural protein NS8	Monomer	-7.53	A0A6C0N6C6	Pocket2	SARS-CoV-2	PDB	7
60	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-7.52	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	11
61	Envelope protein	Pentamer	-7.51	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	18
62	Tyrosine-protein kinase receptor UFO		-7.49	P30530	Pocket1	human	PDB	10
63	Disintegrin and metalloproteinase domain-containing protein 17		-7.47	P78536	Pocket1	human	Swiss-model	15
64	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-7.45	/	Pocket1	human	PDB	18
65	3C-like proteinase	MD	-7.44	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	2
66	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-7.41	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	11
67	RNA-dependent RNA polymerase		-7.37	QHD43415.1	Pocket5	SARS-CoV-2	PDB	4
68	Angiotensin converting enzyme 2		-7.37	P59594	Pocket1	human	PDB	16
69	Cyclophilin A		-7.32	P62937	Pocket1	human	PDB	7
70	3C-like proteinase	MD	-7.24	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	8
71	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-7.19	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	15
72	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-7.17	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	8
73	3C-like proteinase	MD	-7.15	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	15
74	Non-structural protein 6		-7.14	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	22
75	3C-like proteinase	Monomer	-7.13	QHD43415.1	Pocket1	SARS-CoV-2	PDB	7
76	Nucleocapsid phosphoprotein	C terminal	-7	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	23
77	Non-structural protein 10		-7	P0DTC1	Pocket1	SARS-CoV-2	PDB	13
78	RAC-gamma serine/threonine-protein kinase		-6.92	Q9Y243	Pocket1	human	PDB	10
79	Cathepsin L		-6.89	P07711	Pocket1	human	PDB	8
80	Papain-like protease	Monomer	-6.82	QHD43415.1	Pocket5	SARS-CoV-2	PDB	15
81	Calnexin		-6.81	P27824	Pocket5	human	Swiss-model	4
82	Non-structural protein 9	Dimer	-6.8	QHD43415.1	Pocket2	SARS-CoV-2	PDB	17
83	Guanylate kinase		-6.77	Q16774	Pocket1	human	PDB	7
84	Nucleocapsid phosphoprotein	N terminal & Monomer	-6.66	QHD43423.2	Pocket3	SARS-CoV-2	PDB	9
85	Spike protein-heptad repeat 1		-6.56	QHD43416.1	Pocket10	SARS-CoV-2	Swiss-model	13
86	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-6.52	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	23
87	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-6.51	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	17
88	ORF7a protein		-6.45	P0DTC7	Pocket1	SARS-CoV-2	PDB	5
89	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-6.43	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	2
90	Calnexin	+Ca	-6.43	P27823	Pocket4	human		25
91	Basigin		-6.06	P35613	Pocket2	human	PDB	12
92	C type lectin domain family 4 member M		-6.05	Q9H2X3	Pocket1	human	PDB	14
93	Non-structural protein 9	Monomer	-6.03	QHD43415.1	Pocket1	SARS-CoV-2	PDB	26
94	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-5.99	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	8
95	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-5.85	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	22
96	Envelope protein	Monomer	-5.44	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	21
97	ORF7a protein		-5.32	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	18

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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