D3Targets-2019-nCoV

D3Docking

Job Title:title_210305112742

Job File:01.mol2

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

Molecular Descriptors:Molecular Weight: 302.01
Lipid-Water partition: 1.31
Number of Hydrogen Bond Acceptors: 8
Number of Hydrogen Bond Donors: 4
Number of Rotatable Bonds: 0
Number of Heavy Atoms: 22
Number of Aliphatic Rings of a Molecular: 0
Number of Aromatic Rings of a Molecular: 4
Topological Polar Suface Area: 141.34
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		-12.09	O76074	Pocket1	human	PDB	1
2	Dihydroorotate dehydrogenase		-11.34	Q02127	Pocket1	human	PDB	2
3	RNA-dependent RNA polymerase	Only Nsp12 & MD	-10.95	P0DTD1	Pocket3	SARS-CoV-2	Molecular Dynamics	1
4	RAC-alpha serine/threonine-protein kinase		-10.91	P31749	Pocket1	human	PDB	3
5	Spike protein	Open	-10.7	QHD43416.1	Pocket2	SARS-CoV-2	PDB	1
6	RAC-beta serine/threonine-protein kinase		-10.63	P31751	Pocket1	human	PDB	1
7	1-phosphatidylinositol 3-phosphate 5-kinase		-10.6	Q9Y2I7	Pocket2	human	PDB	5
8	Complement Component 3		-10.51	P01024	Pocket8	human	PDB	1
9	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-10.43	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
10	Complement Component 5	Monomer	-10.37	P01031	Pocket1	human	PDB	1
11	Uridylate-specific endoribonuclease	Monomer	-10.37	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
12	Uridylate-specific endoribonuclease	Dimer	-10.36	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
13	Eukaryotic initiation factor 4A-I		-10.27	P60842	Pocket2	human	PDB	1
14	Nucleocapsid phosphoprotein	N terminal	-10.24	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	1
15	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-10.2	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
16	Non-structural protein 4		-10.19	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	1
17	Spike protein	Closed	-10.15	QHD43416.1	Pocket1	SARS-CoV-2	PDB	1
18	Caveolin-2		-10.13	P51636	Pocket1	human	Robetta	1
19	Non-structural protein 2		-10.11	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	1
20	Cyclophilin A		-10.1	P62937	Pocket1	human	PDB	1
21	Nucleocapsid phosphoprotein	N terminal & Tetramer	-9.99	QHD43423.2	Pocket1	SARS-CoV-2	PDB	1
22	RNA-dependent RNA polymerase	+RNA & +Mg	-9.89	QHD43415.1	Pocket6	SARS-CoV-2	PDB	4
23	Glycogen synthase kinase-3 beta		-9.88	P49841	Pocket1	human	PDB	1
24	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-9.8	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
25	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-9.76	P53779	Pocket1	human	PDB	2
26	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-9.72	P45983	Pocket1	human	Swiss-model	2
27	Furin		-9.71	P09958	Pocket1	human	PDB	1
28	Sigma-1 receptor		-9.63	Q99720	Pocket2	human	PDB	8
29	Complement Component 5	Dimer	-9.63	P01031	Pocket8	human	PDB	2
30	3C-like proteinase	Dimer	-9.57	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
31	3C-like proteinase	MD	-9.47	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
32	Heterogeneous nuclear ribonucleoprotein A1		-9.47	P09651	Pocket2	human	PDB	1
33	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-9.46	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	2
34	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-9.32	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	2
35	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-9.32	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	2
36	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-9.31	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	2
37	Nonstructural protein NS8	Dimer	-9.26	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	2
38	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-9.23	P45984	Pocket1	human	Swiss-model	4
39	Nucleocapsid phosphoprotein	C terminal & Monomer	-9.22	P0DTC9	Pocket1	SARS-CoV-2	PDB	1
40	RAC-gamma serine/threonine-protein kinase		-9.21	Q9Y243	Pocket1	human	PDB	1
41	ADP ribose phosphatase	Dimer	-9.18	QHD43415.1	Pocket2	SARS-CoV-2	PDB	3
42	ADP ribose phosphatase	Monomer	-9.18	QHD43415.1	Pocket1	SARS-CoV-2	PDB	3
43	Papain-like proteinase	Trimer	-9.18	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
44	AP2-associated protein kinase 1		-9.12	Q2M2I8	Pocket1	human	PDB	1
45	Transmembrane protease serine 2		-9.11	O15393	Pocket1	human	Robetta	2
46	RNA-dependent RNA polymerase		-9.07	QHD43415.1	Pocket4	SARS-CoV-2	PDB	2
47	2'-O-Methyltransferase		-8.99	P0DTD1	Pocket1	SARS-CoV-2	PDB	2
48	ORF1ab 5325-5925 Helicase	Dimer	-8.93	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	3
49	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-8.91	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	6
50	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-8.91	/	Pocket1	human	PDB	2
51	Tyrosine-protein kinase ABL2		-8.88	P42684	Pocket1	human	PDB	5
52	Elongation factor 1-alpha 1		-8.88	P68104	Pocket1	human	PDB	4
53	3C-like proteinase	MD	-8.71	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	2
54	Nucleocapsid phosphoprotein	C terminal & Dimer	-8.71	P0DTC9	Pocket1	SARS-CoV-2	PDB	1
55	Envelope protein	Pentamer	-8.66	P0DTC4	Pocket1	SARS-CoV-2	PDB	8
56	Spike protein	Closed	-8.66	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	3
57	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-8.65	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
58	Spike protein S2 subunit		-8.55	/	Pocket1	SARS-CoV-2	PDB	2
59	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-8.47	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
60	Nucleocapsid phosphoprotein	N terminal & Monomer	-8.44	QHD43423.2	Pocket1	SARS-CoV-2	PDB	1
61	Tyrosine-protein kinase receptor UFO		-8.41	P30530	Pocket1	human	PDB	1
62	3C-like proteinase	MD	-8.33	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
63	Angiotensin converting enzyme 2		-8.31	P59594	Pocket1	human	PDB	7
64	Non-structural protein 10		-8.28	P0DTC1	Pocket1	SARS-CoV-2	PDB	2
65	Nonstructural protein NS8	Monomer	-8.28	A0A6C0N6C6	Pocket3	SARS-CoV-2	PDB	1
66	Spike protein	Open	-8.24	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	3
67	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-8.23	P78536	Pocket1	human		6
68	Disintegrin and metalloproteinase domain-containing protein 17		-8.17	P78536	Pocket1	human	Swiss-model	6
69	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-8.15	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
70	3C-like proteinase	Monomer	-8.03	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
71	3C-like proteinase	MD	-7.99	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
72	Non-structural protein 7 + Non-structural protein 8	Complex	-7.93	P0DTC1	Pocket2	SARS-CoV-2	PDB	2
73	Non-structural protein 9	Monomer	-7.88	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
74	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-7.86	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
75	Envelope protein	Pentamer	-7.79	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	14
76	Non-structural protein 6		-7.74	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	9
77	Cathepsin L		-7.74	P07711	Pocket1	human	PDB	2
78	Nucleocapsid phosphoprotein	C terminal	-7.73	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	8
79	Calnexin		-7.65	P27824	Pocket4	human	Swiss-model	3
80	Papain-like protease	Monomer	-7.62	QHD43415.1	Pocket4	SARS-CoV-2	PDB	1
81	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-7.43	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
82	Spike protein-heptad repeat 1		-7.32	QHD43416.1	Pocket12	SARS-CoV-2	Swiss-model	3
83	Non-structural protein 9	Dimer	-7.24	QHD43415.1	Pocket2	SARS-CoV-2	PDB	7
84	ORF7a protein		-7.2	P0DTC7	Pocket1	SARS-CoV-2	PDB	1
85	Calnexin	+Ca	-7.15	P27823	Pocket4	human		6
86	Basigin		-7.07	P35613	Pocket2	human	PDB	2
87	C type lectin domain family 4 member M		-6.94	Q9H2X3	Pocket1	human	PDB	4
88	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-6.88	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	11
89	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-6.67	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	2
90	Envelope protein	Monomer	-6.63	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	3
91	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-6.3	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	13
92	ORF7a protein		-6.06	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	5

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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