D3Targets-2019-nCoV

D3Docking

Job Title:Psoralidin

Job File:Conformer3D_CID_5281806.sdf

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

Molecular Descriptors:Molecular Weight: 336.1
Lipid-Water partition: 4.61
Number of Hydrogen Bond Acceptors: 5
Number of Hydrogen Bond Donors: 2
Number of Rotatable Bonds: 2
Number of Heavy Atoms: 25
Number of Aliphatic Rings of a Molecular: 0
Number of Aromatic Rings of a Molecular: 4
Topological Polar Suface Area: 83.81
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		-11.96	O76074	Pocket1	human	PDB	1
2	Dihydroorotate dehydrogenase		-11.74	Q02127	Pocket1	human	PDB	2
3	RAC-alpha serine/threonine-protein kinase		-11.5	P31749	Pocket1	human	PDB	1
4	ADP ribose phosphatase	Dimer	-10.71	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
5	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-10.7	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
6	ADP ribose phosphatase	Monomer	-10.5	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
7	Spike protein	Open	-10.5	QHD43416.1	Pocket8	SARS-CoV-2	PDB	1
8	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-10.4	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
9	Glycogen synthase kinase-3 beta		-10.4	P49841	Pocket1	human	PDB	1
10	RAC-beta serine/threonine-protein kinase		-10.33	P31751	Pocket1	human	PDB	1
11	Nucleocapsid phosphoprotein	N terminal	-10.29	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	1
12	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-10.24	P53779	Pocket1	human	PDB	1
13	Non-structural protein 2		-10.15	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	1
14	Complement Component 5	Dimer	-10.13	P01031	Pocket1	human	PDB	1
15	Complement Component 5	Monomer	-10.09	P01031	Pocket1	human	PDB	1
16	Tyrosine-protein kinase ABL2		-10.04	P42684	Pocket1	human	PDB	1
17	Caveolin-2		-9.91	P51636	Pocket1	human	Robetta	1
18	Non-structural protein 4		-9.87	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	1
19	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-9.81	P45984	Pocket1	human	Swiss-model	1
20	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-9.81	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
21	ORF1ab 5325-5925 Helicase	Dimer	-9.78	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
22	AP2-associated protein kinase 1		-9.77	Q2M2I8	Pocket1	human	PDB	1
23	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-9.58	P45983	Pocket1	human	Swiss-model	2
24	Spike protein	Closed	-9.57	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	1
25	Eukaryotic initiation factor 4A-I		-9.54	P60842	Pocket2	human	PDB	4
26	Heterogeneous nuclear ribonucleoprotein A1		-9.48	P09651	Pocket1	human	PDB	2
27	3C-like proteinase	Dimer	-9.47	QHD43415.1	Pocket2	SARS-CoV-2	PDB	2
28	3C-like proteinase	MD	-9.46	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
29	Papain-like proteinase	Trimer	-9.38	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
30	Cathepsin L		-9.36	P07711	Pocket2	human	PDB	1
31	Nucleocapsid phosphoprotein	N terminal & Tetramer	-9.36	QHD43423.2	Pocket1	SARS-CoV-2	PDB	2
32	Transmembrane protease serine 2		-9.34	O15393	Pocket1	human	Robetta	1
33	RNA-dependent RNA polymerase	+RNA & +Mg	-9.34	QHD43415.1	Pocket1	SARS-CoV-2	PDB	3
34	Spike protein	Closed	-9.28	QHD43416.1	Pocket2	SARS-CoV-2	PDB	3
35	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-9.27	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
36	Angiotensin converting enzyme 2		-9.2	P59594	Pocket1	human	PDB	2
37	Uridylate-specific endoribonuclease	Dimer	-9.19	QHD43415.1	Pocket2	SARS-CoV-2	PDB	2
38	Uridylate-specific endoribonuclease	Monomer	-9.18	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
39	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-9.17	/	Pocket1	human	PDB	2
40	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-9.16	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
41	Envelope protein	Pentamer	-9.11	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	2
42	Spike protein S2 subunit		-9.01	/	Pocket2	SARS-CoV-2	PDB	1
43	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-9.01	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
44	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-9.01	P78536	Pocket1	human		2
45	Non-structural protein 6		-9	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	1
46	Disintegrin and metalloproteinase domain-containing protein 17		-8.96	P78536	Pocket1	human	Swiss-model	2
47	Furin		-8.93	P09958	Pocket1	human	PDB	1
48	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-8.92	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
49	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-8.92	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
50	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-8.88	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
51	Complement Component 3		-8.85	P01024	Pocket1	human	PDB	2
52	3C-like proteinase	MD	-8.82	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
53	Spike protein	Open	-8.75	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	4
54	RNA-dependent RNA polymerase		-8.72	QHD43415.1	Pocket4	SARS-CoV-2	PDB	3
55	RAC-gamma serine/threonine-protein kinase		-8.71	Q9Y243	Pocket1	human	PDB	1
56	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-8.64	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
57	Cyclophilin A		-8.55	P62937	Pocket1	human	PDB	3
58	Nucleocapsid phosphoprotein	C terminal	-8.51	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	4
59	3C-like proteinase	MD	-8.47	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
60	Non-structural protein 9	Dimer	-8.2	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
61	3C-like proteinase	MD	-8.17	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
62	3C-like proteinase	Monomer	-8.12	QHD43415.1	Pocket5	SARS-CoV-2	PDB	2
63	Spike protein-heptad repeat 1		-8.09	QHD43416.1	Pocket3	SARS-CoV-2	Swiss-model	1
64	Non-structural protein 9	Monomer	-7.96	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
65	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-7.85	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	3
66	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-7.85	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
67	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-7.82	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
68	Calnexin	+Ca	-7.7	P27823	Pocket4	human		2
69	Calnexin		-7.7	P27824	Pocket4	human	Swiss-model	3
70	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-7.59	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
71	Papain-like protease	Monomer	-7.56	QHD43415.1	Pocket4	SARS-CoV-2	PDB	1
72	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-7.54	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
73	Nucleocapsid phosphoprotein	N terminal & Monomer	-7.46	QHD43423.2	Pocket1	SARS-CoV-2	PDB	3
74	C type lectin domain family 4 member M		-7.35	Q9H2X3	Pocket2	human	PDB	1
75	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-7.18	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	1
76	Envelope protein	Monomer	-6.87	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	2
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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