D3Targets-2019-nCoV

D3Docking

Job Title:Corylifol

Job File:Conformer3D_CID_25056407.sdf

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

Molecular Descriptors:Molecular Weight: 390.18
Lipid-Water partition: 6.11
Number of Hydrogen Bond Acceptors: 4
Number of Hydrogen Bond Donors: 2
Number of Rotatable Bonds: 6
Number of Heavy Atoms: 29
Number of Aliphatic Rings of a Molecular: 0
Number of Aromatic Rings of a Molecular: 3
Topological Polar Suface Area: 70.67
Druglikeness: Good

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	Dihydroorotate dehydrogenase		-12.64	Q02127	Pocket1	human	PDB	1
2	cGMP-specific 3',5'-cyclic phosphodiesterase		-11.73	O76074	Pocket1	human	PDB	2
3	Tyrosine-protein kinase ABL2		-11.09	P42684	Pocket1	human	PDB	1
4	RAC-alpha serine/threonine-protein kinase		-11.04	P31749	Pocket1	human	PDB	3
5	RAC-beta serine/threonine-protein kinase		-10.98	P31751	Pocket1	human	PDB	1
6	Non-structural protein 2		-10.95	QHD43415.1	Pocket4	SARS-CoV-2	Robetta	1
7	ADP ribose phosphatase	Monomer	-10.65	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
8	ADP ribose phosphatase	Dimer	-10.65	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
9	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-10.65	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
10	RNA-dependent RNA polymerase	+RNA & +Mg	-10.5	QHD43415.1	Pocket6	SARS-CoV-2	PDB	2
11	Non-structural protein 4		-10.44	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	1
12	Spike protein	Open	-10.44	QHD43416.1	Pocket6	SARS-CoV-2	PDB	1
13	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-10.41	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
14	Complement Component 5	Dimer	-10.22	P01031	Pocket1	human	PDB	1
15	Eukaryotic initiation factor 4A-I		-10.04	P60842	Pocket2	human	PDB	1
16	ORF1ab 5325-5925 Helicase	Dimer	-10.02	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model	1
17	Glycogen synthase kinase-3 beta		-10	P49841	Pocket1	human	PDB	1
18	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-9.92	P45984	Pocket1	human	Swiss-model	1
19	Nucleocapsid phosphoprotein	N terminal	-9.92	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	1
20	Caveolin-2		-9.8	P51636	Pocket1	human	Robetta	2
21	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-9.72	P53779	Pocket1	human	PDB	2
22	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-9.61	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	2
23	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-9.58	P45983	Pocket1	human	Swiss-model	2
24	3C-like proteinase	MD	-9.55	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
25	3C-like proteinase	Dimer	-9.46	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
26	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-9.44	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	6
27	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-9.44	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	2
28	Complement Component 5	Monomer	-9.43	P01031	Pocket3	human	PDB	1
29	Spike protein	Closed	-9.4	QHD43416.1	Pocket17	SARS-CoV-2	PDB	1
30	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-9.26	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
31	Heterogeneous nuclear ribonucleoprotein A1		-9.21	P09651	Pocket2	human	PDB	1
32	Spike protein	Closed	-9.17	QHD43416.1	Pocket10	SARS-CoV-2	Swiss-model	1
33	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-9.16	/	Pocket1	human	PDB	2
34	Nucleocapsid phosphoprotein	N terminal & Tetramer	-9.15	QHD43423.2	Pocket1	SARS-CoV-2	PDB	2
35	Spike protein	Open	-9.14	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	3
36	Envelope protein	Pentamer	-9	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	2
37	Papain-like proteinase	Trimer	-8.93	QHD43415.1	Pocket3	SARS-CoV-2	PDB	2
38	Spike protein-heptad repeat 1		-8.9	QHD43416.1	Pocket3	SARS-CoV-2	Swiss-model	1
39	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-8.87	P78536	Pocket1	human		2
40	Angiotensin converting enzyme 2		-8.83	P59594	Pocket1	human	PDB	3
41	Transmembrane protease serine 2		-8.7	O15393	Pocket1	human	Robetta	3
42	Disintegrin and metalloproteinase domain-containing protein 17		-8.68	P78536	Pocket1	human	Swiss-model	3
43	RNA-dependent RNA polymerase		-8.67	QHD43415.1	Pocket3	SARS-CoV-2	PDB	2
44	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-8.67	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	4
45	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-8.67	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	4
46	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-8.6	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	4
47	Cyclophilin A		-8.57	P62937	Pocket1	human	PDB	3
48	Complement Component 3		-8.52	P01024	Pocket3	human	PDB	3
49	Papain-like protease	Monomer	-8.47	QHD43415.1	Pocket5	SARS-CoV-2	PDB	1
50	Furin		-8.41	P09958	Pocket1	human	PDB	3
51	AP2-associated protein kinase 1		-8.41	Q2M2I8	Pocket1	human	PDB	3
52	Uridylate-specific endoribonuclease	Dimer	-8.31	QHD43415.1	Pocket2	SARS-CoV-2	PDB	9
53	Uridylate-specific endoribonuclease	Monomer	-8.31	QHD43415.1	Pocket1	SARS-CoV-2	PDB	9
54	Nucleocapsid phosphoprotein	C terminal	-8.27	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	6
55	3C-like proteinase	MD	-8.25	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	2
56	Non-structural protein 6		-8.22	QHD43415.1	Pocket5	SARS-CoV-2	Robetta	1
57	Cathepsin L		-8.2	P07711	Pocket2	human	PDB	2
58	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-8.17	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
59	Non-structural protein 9	Dimer	-8.03	QHD43415.1	Pocket3	SARS-CoV-2	PDB	1
60	Non-structural protein 9	Monomer	-8.02	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
61	Spike protein S2 subunit		-8	/	Pocket1	SARS-CoV-2	PDB	4
62	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-8	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	1
63	3C-like proteinase	MD	-7.99	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
64	3C-like proteinase	Monomer	-7.89	QHD43415.1	Pocket1	SARS-CoV-2	PDB	3
65	3C-like proteinase	MD	-7.62	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	5
66	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-7.43	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
67	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-7.37	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	2
68	Nucleocapsid phosphoprotein	N terminal & Monomer	-7.33	QHD43423.2	Pocket1	SARS-CoV-2	PDB	3
69	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-7.3	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	7
70	Calnexin		-7.29	P27824	Pocket4	human	Swiss-model	6
71	Calnexin	+Ca	-7.29	P27823	Pocket1	human		3
72	Envelope protein	Monomer	-7.25	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	2
73	RAC-gamma serine/threonine-protein kinase		-7.14	Q9Y243	Pocket1	human	PDB	9
74	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-7.12	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
75	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-7.02	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	5
76	C type lectin domain family 4 member M		-6.73	Q9H2X3	Pocket1	human	PDB	4
77	ORF7a protein		-6.38	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	3

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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