D3Targets-2019-nCoV

D3Docking

Job Title:title_200921150227

Job File:kanzonolF.sdf

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

Molecular Descriptors:Molecular Weight: 420.19
Lipid-Water partition: 5.7
Number of Hydrogen Bond Acceptors: 5
Number of Hydrogen Bond Donors: 1
Number of Rotatable Bonds: 3
Number of Heavy Atoms: 31
Number of Aliphatic Rings of a Molecular: 3
Number of Aromatic Rings of a Molecular: 2
Topological Polar Suface Area: 57.15
Druglikeness: Excellent

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-11.42	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
2	RAC-alpha serine/threonine-protein kinase		-11.29	P31749	Pocket1	human	PDB	1
3	cGMP-specific 3',5'-cyclic phosphodiesterase		-10.71	O76074	Pocket1	human	PDB	7
4	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-10.57	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
5	Dihydroorotate dehydrogenase		-10.24	Q02127	Pocket1	human	PDB	9
6	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-10.23	P45984	Pocket1	human	Swiss-model	1
7	Complement Component 5	Monomer	-10.19	P01031	Pocket1	human	PDB	1
8	Complement Component 5	Dimer	-10.17	P01031	Pocket1	human	PDB	1
9	RNA-dependent RNA polymerase	+RNA & +Mg	-10.11	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
10	Nonstructural protein NS8	Dimer	-9.98	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	2
11	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-9.94	P53779	Pocket1	human	PDB	1
12	Nucleocapsid phosphoprotein	N terminal	-9.93	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	1
13	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-9.8	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
14	Spike protein	Open	-9.75	QHD43416.1	Pocket2	SARS-CoV-2	PDB	4
15	Nucleocapsid phosphoprotein	N terminal & Tetramer	-9.72	QHD43423.2	Pocket11	SARS-CoV-2	PDB	1
16	Envelope protein	Pentamer	-9.7	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	1
17	3C-like proteinase	Dimer	-9.58	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
18	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-9.57	/	Pocket1	human	PDB	2
19	Eukaryotic initiation factor 4A-I		-9.55	P60842	Pocket2	human	PDB	4
20	Spike protein	Closed	-9.5	QHD43416.1	Pocket2	SARS-CoV-2	PDB	1
21	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-9.43	P45983	Pocket1	human	Swiss-model	2
22	ADP ribose phosphatase	Monomer	-9.36	QHD43415.1	Pocket1	SARS-CoV-2	PDB	3
23	Nucleocapsid phosphoprotein	C terminal & Monomer	-9.35	P0DTC9	Pocket1	SARS-CoV-2	PDB	1
24	Non-structural protein 4		-9.34	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	5
25	ADP ribose phosphatase	Dimer	-9.34	QHD43415.1	Pocket2	SARS-CoV-2	PDB	3
26	Complement Component 3		-9.3	P01024	Pocket1	human	PDB	1
27	Transmembrane protease serine 2		-9.26	O15393	Pocket1	human	Robetta	1
28	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-9.23	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
29	Non-structural protein 2		-9.21	QHD43415.1	Pocket3	SARS-CoV-2	Robetta	4
30	Spike protein	Open	-9.21	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	3
31	2'-O-Methyltransferase		-9.21	P0DTD1	Pocket1	SARS-CoV-2	PDB	2
32	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-9.2	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
33	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-9.18	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
34	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-9.16	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
35	Nucleocapsid phosphoprotein	C terminal & Dimer	-9.13	P0DTC9	Pocket2	SARS-CoV-2	PDB	1
36	Spike protein	Closed	-9.1	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	2
37	Heterogeneous nuclear ribonucleoprotein A1		-9.08	P09651	Pocket1	human	PDB	3
38	Nucleocapsid phosphoprotein	C terminal	-9.05	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	2
39	Angiotensin converting enzyme 2		-9.02	P59594	Pocket1	human	PDB	3
40	ORF1ab 5325-5925 Helicase	Dimer	-8.99	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
41	Caveolin-2		-8.96	P51636	Pocket1	human	Robetta	9
42	RNA-dependent RNA polymerase	Only Nsp12 & MD	-8.96	P0DTD1	Pocket1	SARS-CoV-2	Molecular Dynamics	2
43	Cathepsin L		-8.93	P07711	Pocket2	human	PDB	1
44	Glycogen synthase kinase-3 beta		-8.93	P49841	Pocket1	human	PDB	4
45	AP2-associated protein kinase 1		-8.93	Q2M2I8	Pocket1	human	PDB	1
46	Non-structural protein 6		-8.93	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	1
47	RAC-beta serine/threonine-protein kinase		-8.89	P31751	Pocket1	human	PDB	3
48	Papain-like proteinase	Trimer	-8.8	QHD43415.1	Pocket1	SARS-CoV-2	PDB	4
49	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-8.8	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	8
50	Spike protein S2 subunit		-8.77	/	Pocket1	SARS-CoV-2	PDB	2
51	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-8.72	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
52	3C-like proteinase	MD	-8.64	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	2
53	Uridylate-specific endoribonuclease	Dimer	-8.57	QHD43415.1	Pocket5	SARS-CoV-2	PDB	1
54	Uridylate-specific endoribonuclease	Monomer	-8.56	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
55	3C-like proteinase	MD	-8.53	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
56	3C-like proteinase	MD	-8.5	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	1
57	Non-structural protein 10		-8.42	P0DTC1	Pocket1	SARS-CoV-2	PDB	1
58	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-8.39	P78536	Pocket1	human		3
59	Tyrosine-protein kinase ABL2		-8.35	P42684	Pocket1	human	PDB	13
60	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-8.35	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	4
61	Non-structural protein 7 + Non-structural protein 8	Complex	-8.35	P0DTC1	Pocket2	SARS-CoV-2	PDB	1
62	RNA-dependent RNA polymerase		-8.29	QHD43415.1	Pocket2	SARS-CoV-2	PDB	2
63	Disintegrin and metalloproteinase domain-containing protein 17		-8.21	P78536	Pocket1	human	Swiss-model	4
64	Furin		-8.15	P09958	Pocket1	human	PDB	7
65	Non-structural protein 9	Dimer	-8.12	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
66	Calnexin		-8.05	P27824	Pocket1	human	Swiss-model	2
67	3C-like proteinase	MD	-8.05	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
68	3C-like proteinase	Monomer	-7.99	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
69	Spike protein-heptad repeat 1		-7.94	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	1
70	Papain-like protease	Monomer	-7.9	QHD43415.1	Pocket5	SARS-CoV-2	PDB	2
71	Nonstructural protein NS8	Monomer	-7.87	A0A6C0N6C6	Pocket2	SARS-CoV-2	PDB	5
72	Calnexin	+Ca	-7.74	P27823	Pocket1	human		2
73	Nucleocapsid phosphoprotein	N terminal & Monomer	-7.65	QHD43423.2	Pocket3	SARS-CoV-2	PDB	1
74	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-7.64	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
75	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-7.55	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
76	Cyclophilin A		-7.55	P62937	Pocket1	human	PDB	6
77	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-7.31	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	1
78	RAC-gamma serine/threonine-protein kinase		-7.3	Q9Y243	Pocket1	human	PDB	5
79	Non-structural protein 9	Monomer	-7.19	QHD43415.1	Pocket3	SARS-CoV-2	PDB	1
80	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-7.18	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	6
81	C type lectin domain family 4 member M		-7.05	Q9H2X3	Pocket1	human	PDB	3
82	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-6.89	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	5
83	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-6.88	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	2
84	ORF7a protein		-6.81	P0DTC7	Pocket1	SARS-CoV-2	PDB	1
85	Envelope protein	Monomer	-6.35	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	4
86	ORF7a protein		-5.94	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	6

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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