D3Targets-2019-nCoV

D3Docking

Job Title:sitosterol

Job File:Conformer3D_CID_222284.sdf

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

Molecular Descriptors:Molecular Weight: 414.39
Lipid-Water partition: 8.02
Number of Hydrogen Bond Acceptors: 1
Number of Hydrogen Bond Donors: 1
Number of Rotatable Bonds: 6
Number of Heavy Atoms: 30
Number of Aliphatic Rings of a Molecular: 4
Number of Aromatic Rings of a Molecular: 0
Topological Polar Suface Area: 20.23
Druglikeness: Good

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	RAC-alpha serine/threonine-protein kinase		-11.16	P31749	Pocket1	human	PDB	2
2	cGMP-specific 3',5'-cyclic phosphodiesterase		-11.06	O76074	Pocket1	human	PDB	3
3	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-10.08	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
4	ADP ribose phosphatase	Monomer	-9.98	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
5	Glycogen synthase kinase-3 beta		-9.82	P49841	Pocket1	human	PDB	1
6	Non-structural protein 2		-9.7	QHD43415.1	Pocket4	SARS-CoV-2	Robetta	3
7	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-9.7	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
8	ORF1ab 5325-5925 Helicase	Dimer	-9.65	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
9	Caveolin-2		-9.59	P51636	Pocket1	human	Robetta	2
10	Complement Component 5	Dimer	-9.53	P01031	Pocket5	human	PDB	1
11	Nucleocapsid phosphoprotein	N terminal	-9.52	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	2
12	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-9.47	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	2
13	Complement Component 5	Monomer	-9.45	P01031	Pocket3	human	PDB	1
14	Tyrosine-protein kinase ABL2		-9.4	P42684	Pocket1	human	PDB	4
15	Spike protein	Open	-9.36	QHD43416.1	Pocket2	SARS-CoV-2	PDB	4
16	AP2-associated protein kinase 1		-9.29	Q2M2I8	Pocket1	human	PDB	1
17	Non-structural protein 4		-9.28	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	6
18	RAC-beta serine/threonine-protein kinase		-9.22	P31751	Pocket1	human	PDB	3
19	ADP ribose phosphatase	Dimer	-9.21	QHD43415.1	Pocket3	SARS-CoV-2	PDB	4
20	Dihydroorotate dehydrogenase		-9.16	Q02127	Pocket1	human	PDB	20
21	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-8.98	P53779	Pocket1	human	PDB	6
22	Uridylate-specific endoribonuclease	Dimer	-8.93	QHD43415.1	Pocket2	SARS-CoV-2	PDB	2
23	Eukaryotic initiation factor 4A-I		-8.85	P60842	Pocket2	human	PDB	9
24	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-8.83	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
25	Spike protein	Closed	-8.81	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	3
26	Nucleocapsid phosphoprotein	C terminal	-8.8	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	2
27	Uridylate-specific endoribonuclease	Monomer	-8.75	QHD43415.1	Pocket1	SARS-CoV-2	PDB	4
28	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-8.72	P45983	Pocket1	human	Swiss-model	8
29	Heterogeneous nuclear ribonucleoprotein A1		-8.71	P09651	Pocket1	human	PDB	6
30	Envelope protein	Pentamer	-8.64	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	5
31	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-8.63	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	4
32	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-8.62	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	7
33	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-8.59	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	5
34	Papain-like proteinase	Trimer	-8.53	QHD43415.1	Pocket3	SARS-CoV-2	PDB	3
35	Transmembrane protease serine 2		-8.45	O15393	Pocket2	human	Robetta	2
36	Angiotensin converting enzyme 2		-8.39	P59594	Pocket1	human	PDB	5
37	3C-like proteinase	Dimer	-8.39	QHD43415.1	Pocket1	SARS-CoV-2	PDB	6
38	Spike protein	Closed	-8.38	QHD43416.1	Pocket1	SARS-CoV-2	PDB	6
39	RNA-dependent RNA polymerase	+RNA & +Mg	-8.38	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
40	Furin		-8.37	P09958	Pocket1	human	PDB	3
41	Non-structural protein 6		-8.27	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	2
42	Spike protein	Open	-8.21	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	10
43	RNA-dependent RNA polymerase		-8.2	QHD43415.1	Pocket3	SARS-CoV-2	PDB	3
44	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-8.19	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
45	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-8.12	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	9
46	Non-structural protein 9	Dimer	-8.09	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
47	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-8.09	/	Pocket1	human	PDB	6
48	Complement Component 3		-8.03	P01024	Pocket2	human	PDB	3
49	3C-like proteinase	MD	-8.03	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	4
50	3C-like proteinase	MD	-7.92	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
51	Nucleocapsid phosphoprotein	N terminal & Tetramer	-7.88	QHD43423.2	Pocket1	SARS-CoV-2	PDB	16
52	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-7.83	P45984	Pocket3	human	Swiss-model	3
53	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-7.82	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	3
54	3C-like proteinase	Monomer	-7.76	QHD43415.1	Pocket5	SARS-CoV-2	PDB	3
55	Cathepsin L		-7.74	P07711	Pocket2	human	PDB	4
56	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-7.72	P78536	Pocket2	human		1
57	3C-like proteinase	MD	-7.69	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
58	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-7.68	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
59	Disintegrin and metalloproteinase domain-containing protein 17		-7.64	P78536	Pocket2	human	Swiss-model	2
60	Spike protein-heptad repeat 1		-7.64	QHD43416.1	Pocket9	SARS-CoV-2	Swiss-model	1
61	Spike protein S2 subunit		-7.6	/	Pocket1	SARS-CoV-2	PDB	8
62	Nucleocapsid phosphoprotein	N terminal & Monomer	-7.49	QHD43423.2	Pocket1	SARS-CoV-2	PDB	2
63	3C-like proteinase	MD	-7.46	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	2
64	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-7.3	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	14
65	Calnexin		-7.17	P27824	Pocket4	human	Swiss-model	7
66	Papain-like protease	Monomer	-7.05	QHD43415.1	Pocket5	SARS-CoV-2	PDB	9
67	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-6.84	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	12
68	Calnexin	+Ca	-6.71	P27823	Pocket1	human		5
69	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-6.7	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	2
70	RAC-gamma serine/threonine-protein kinase		-6.62	Q9Y243	Pocket5	human	PDB	3
71	Non-structural protein 9	Monomer	-6.62	QHD43415.1	Pocket2	SARS-CoV-2	PDB	9
72	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-6.6	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	7
73	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-6.52	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	8
74	C type lectin domain family 4 member M		-6.34	Q9H2X3	Pocket1	human	PDB	5
75	Cyclophilin A		-6.25	P62937	Pocket1	human	PDB	33
76	Envelope protein	Monomer	-5.66	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	14
77	ORF7a protein		-5.06	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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