D3Targets-2019-nCoV

D3Docking

Job Title:title_220830151251

Job File:Structure2D_CID_119093.sdf

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

Molecular Descriptors:Molecular Weight: 346.14
Lipid-Water partition: 1.06
Number of Hydrogen Bond Acceptors: 6
Number of Hydrogen Bond Donors: 2
Number of Rotatable Bonds: 3
Number of Heavy Atoms: 25
Number of Aliphatic Rings of a Molecular: 3
Number of Aromatic Rings of a Molecular: 0
Topological Polar Suface Area: 93.06
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		-10.74	O76074	Pocket1	human	PDB	7
2	RAC-alpha serine/threonine-protein kinase		-9.8	P31749	Pocket1	human	PDB	9
3	1-phosphatidylinositol 3-phosphate 5-kinase		-9.72	Q9Y2I7	Pocket2	human	PDB	9
4	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-9.32	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	3
5	Spike protein	Open	-9.08	QHD43416.1	Pocket8	SARS-CoV-2	PDB	2
6	Nucleocapsid phosphoprotein	N terminal	-9.04	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	8
7	Non-structural protein 2		-9.01	QHD43415.1	Pocket4	SARS-CoV-2	Robetta	12
8	Non-structural protein 4		-8.88	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	7
9	AP2-associated protein kinase 1		-8.71	Q2M2I8	Pocket1	human	PDB	2
10	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-8.66	P45983	Pocket1	human	Swiss-model	9
11	Spike protein	Closed	-8.6	QHD43416.1	Pocket17	SARS-CoV-2	PDB	2
12	2'-O-Methyltransferase		-8.6	P0DTD1	Pocket1	SARS-CoV-2	PDB	2
13	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-8.6	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	14
14	Glycogen synthase kinase-3 beta		-8.57	P49841	Pocket1	human	PDB	7
15	Transmembrane protease serine 2		-8.54	O15393	Pocket1	human	Robetta	3
16	RNA-dependent RNA polymerase	+RNA & +Mg	-8.52	QHD43415.1	Pocket6	SARS-CoV-2	PDB	18
17	Furin		-8.49	P09958	Pocket1	human	PDB	3
18	Caveolin-2		-8.47	P51636	Pocket1	human	Robetta	17
19	Dihydroorotate dehydrogenase		-8.43	Q02127	Pocket1	human	PDB	32
20	ADP ribose phosphatase	Dimer	-8.4	QHD43415.1	Pocket2	SARS-CoV-2	PDB	12
21	Papain-like proteinase	Trimer	-8.39	QHD43415.1	Pocket1	SARS-CoV-2	PDB	7
22	ADP ribose phosphatase	Monomer	-8.36	QHD43415.1	Pocket1	SARS-CoV-2	PDB	13
23	Sigma-1 receptor		-8.29	Q99720	Pocket2	human	PDB	32
24	Anoctamin-6	Monomer	-8.29	Q4KMQ2	Pocket5	human	Swiss-model	15
25	Anoctamin-6	Dimer	-8.28	Q4KMQ2	Pocket3	human	Swiss-model	8
26	Nonstructural protein NS8	Dimer	-8.18	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	7
27	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-8.17	P53779	Pocket1	human	PDB	10
28	3C-like proteinase	Dimer	-8.16	QHD43415.1	Pocket1	SARS-CoV-2	PDB	7
29	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-8.15	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	13
30	ORF1ab 5325-5925 Helicase	Dimer	-8.15	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	12
31	Heat shock protein 90		-8.14	P07900	Pocket3	human	PDB	4
32	Uridylate-specific endoribonuclease	Monomer	-8.13	QHD43415.1	Pocket1	SARS-CoV-2	PDB	9
33	Uridylate-specific endoribonuclease	Dimer	-8.13	QHD43415.1	Pocket2	SARS-CoV-2	PDB	9
34	Elongation factor 1-alpha 1		-8.03	P68104	Pocket3	human	PDB	10
35	Envelope protein	Pentamer	-7.99	P0DTC4	Pocket1	SARS-CoV-2	PDB	15
36	Complement Component 5	Monomer	-7.92	P01031	Pocket1	human	PDB	19
37	Heterogeneous nuclear ribonucleoprotein A1		-7.9	P09651	Pocket1	human	PDB	15
38	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-7.88	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	10
39	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-7.88	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	10
40	Complement Component 3		-7.86	P01024	Pocket1	human	PDB	6
41	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-7.86	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	18
42	Complement Component 5	Dimer	-7.85	P01031	Pocket8	human	PDB	14
43	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-7.84	/	Pocket1	human	PDB	10
44	Eukaryotic initiation factor 4A-I		-7.83	P60842	Pocket2	human	PDB	25
45	Nucleocapsid phosphoprotein	C terminal & Monomer	-7.82	P0DTC9	Pocket1	SARS-CoV-2	PDB	17
46	RNA-dependent RNA polymerase	Only Nsp12 & MD	-7.81	P0DTD1	Pocket2	SARS-CoV-2	Molecular Dynamics	10
47	Tyrosine-protein kinase receptor UFO		-7.81	P30530	Pocket1	human	PDB	7
48	3C-like proteinase	MD	-7.78	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	3
49	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-7.75	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	6
50	RAC-beta serine/threonine-protein kinase		-7.71	P31751	Pocket1	human	PDB	16
51	3C-like proteinase	MD	-7.61	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	5
52	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-7.6	P45984	Pocket1	human	Swiss-model	29
53	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-7.58	P78536	Pocket1	human		15
54	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-7.58	QHD43415.1	Pocket5	SARS-CoV-2	Swiss-model	14
55	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-7.58	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
56	Nucleocapsid phosphoprotein	C terminal & Dimer	-7.55	P0DTC9	Pocket1	SARS-CoV-2	PDB	8
57	Non-structural protein 10		-7.55	P0DTC1	Pocket1	SARS-CoV-2	PDB	5
58	Disintegrin and metalloproteinase domain-containing protein 17		-7.51	P78536	Pocket1	human	Swiss-model	15
59	Spike protein S2 subunit		-7.5	/	Pocket1	SARS-CoV-2	PDB	9
60	RNA-dependent RNA polymerase		-7.46	QHD43415.1	Pocket4	SARS-CoV-2	PDB	11
61	Spike protein	Open	-7.42	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	24
62	Envelope protein	Pentamer	-7.39	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	20
63	Non-structural protein 7 + Non-structural protein 8	Complex	-7.38	P0DTC1	Pocket4	SARS-CoV-2	PDB	4
64	3C-like proteinase	Monomer	-7.33	QHD43415.1	Pocket2	SARS-CoV-2	PDB	8
65	3C-like proteinase	MD	-7.31	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	12
66	Nucleocapsid phosphoprotein	N terminal & Tetramer	-7.25	QHD43423.2	Pocket3	SARS-CoV-2	PDB	3
67	Spike protein	Closed	-7.24	QHD43416.1	Pocket9	SARS-CoV-2	Swiss-model	9
68	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-7.21	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	15
69	Angiotensin converting enzyme 2		-7.19	P59594	Pocket1	human	PDB	23
70	Tyrosine-protein kinase ABL2		-7.19	P42684	Pocket1	human	PDB	35
71	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-7.17	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	18
72	Nucleocapsid phosphoprotein	N terminal & Monomer	-7.11	QHD43423.2	Pocket1	SARS-CoV-2	PDB	4
73	Nonstructural protein NS8	Monomer	-7.03	A0A6C0N6C6	Pocket3	SARS-CoV-2	PDB	3
74	Guanylate kinase		-7.01	Q16774	Pocket1	human	PDB	5
75	Spike protein-heptad repeat 1		-7	QHD43416.1	Pocket9	SARS-CoV-2	Swiss-model	5
76	Plasminogen activator inhibitor 1	Monomer	-7	P05121	Pocket8	human	PDB	3
77	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-6.97	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	9
78	Non-structural protein 9	Dimer	-6.95	QHD43415.1	Pocket2	SARS-CoV-2	PDB	12
79	Nucleocapsid phosphoprotein	C terminal	-6.94	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	23
80	3C-like proteinase	MD	-6.9	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	13
81	Non-structural protein 6		-6.82	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	26
82	RAC-gamma serine/threonine-protein kinase		-6.78	Q9Y243	Pocket1	human	PDB	13
83	Cathepsin L		-6.74	P07711	Pocket2	human	PDB	17
84	Papain-like protease	Monomer	-6.73	QHD43415.1	Pocket1	SARS-CoV-2	PDB	10
85	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-6.72	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	8
86	Cyclophilin A		-6.55	P62937	Pocket1	human	PDB	25
87	ORF7a protein		-6.48	P0DTC7	Pocket1	SARS-CoV-2	PDB	5
88	Calnexin		-6.36	P27824	Pocket4	human	Swiss-model	34
89	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-6.35	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	24
90	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-6.27	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	5
91	Non-structural protein 9	Monomer	-6.24	QHD43415.1	Pocket1	SARS-CoV-2	PDB	20
92	Envelope protein	Monomer	-6.19	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	5
93	Calnexin	+Ca	-6.06	P27823	Pocket2	human		8
94	Basigin		-5.96	P35613	Pocket1	human	PDB	12
95	C type lectin domain family 4 member M		-5.68	Q9H2X3	Pocket1	human	PDB	19
96	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-5.46	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	30
97	ORF7a protein		-5.03	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	33

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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