D3Targets-2019-nCoV

D3Docking

Job Title:Andrographilide

Job File:Andrographilide.sdf

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

Molecular Descriptors:Molecular Weight: 350.21
Lipid-Water partition: 1.96
Number of Hydrogen Bond Acceptors: 5
Number of Hydrogen Bond Donors: 3
Number of Rotatable Bonds: 3
Number of Heavy Atoms: 25
Number of Aliphatic Rings of a Molecular: 3
Number of Aromatic Rings of a Molecular: 0
Topological Polar Suface Area: 86.99
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		-10.12	O76074	Pocket1	human	PDB	13
2	RAC-alpha serine/threonine-protein kinase		-9.67	P31749	Pocket1	human	PDB	9
3	Non-structural protein 2		-9.52	QHD43415.1	Pocket4	SARS-CoV-2	Robetta	5
4	Dihydroorotate dehydrogenase		-9.32	Q02127	Pocket1	human	PDB	17
5	Eukaryotic initiation factor 4A-I		-9.32	P60842	Pocket2	human	PDB	5
6	Spike protein	Closed	-9.22	QHD43416.1	Pocket17	SARS-CoV-2	PDB	1
7	Papain-like proteinase	Trimer	-9.11	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
8	Nucleocapsid phosphoprotein	N terminal & Tetramer	-9.1	QHD43423.2	Pocket1	SARS-CoV-2	PDB	2
9	Spike protein	Open	-9.09	QHD43416.1	Pocket1	SARS-CoV-2	PDB	2
10	Complement Component 5	Monomer	-9.09	P01031	Pocket1	human	PDB	4
11	Complement Component 5	Dimer	-8.92	P01031	Pocket1	human	PDB	5
12	Non-structural protein 4		-8.86	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	7
13	Nucleocapsid phosphoprotein	N terminal	-8.85	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	8
14	Glycogen synthase kinase-3 beta		-8.83	P49841	Pocket1	human	PDB	4
15	3C-like proteinase	Dimer	-8.82	QHD43415.1	Pocket2	SARS-CoV-2	PDB	3
16	Angiotensin converting enzyme 2		-8.82	P59594	Pocket1	human	PDB	3
17	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-8.76	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	3
18	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-8.76	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	3
19	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-8.72	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	12
20	Caveolin-2		-8.71	P51636	Pocket1	human	Robetta	13
21	ADP ribose phosphatase	Monomer	-8.69	QHD43415.1	Pocket1	SARS-CoV-2	PDB	9
22	Complement Component 3		-8.68	P01024	Pocket1	human	PDB	2
23	RNA-dependent RNA polymerase	+RNA & +Mg	-8.66	QHD43415.1	Pocket1	SARS-CoV-2	PDB	6
24	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-8.65	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	7
25	RAC-beta serine/threonine-protein kinase		-8.64	P31751	Pocket1	human	PDB	5
26	ADP ribose phosphatase	Dimer	-8.63	QHD43415.1	Pocket2	SARS-CoV-2	PDB	9
27	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-8.63	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
28	Heterogeneous nuclear ribonucleoprotein A1		-8.55	P09651	Pocket1	human	PDB	7
29	Furin		-8.55	P09958	Pocket1	human	PDB	3
30	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-8.46	P45983	Pocket1	human	Swiss-model	10
31	Transmembrane protease serine 2		-8.45	O15393	Pocket2	human	Robetta	2
32	3C-like proteinase	MD	-8.44	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
33	ORF1ab 5325-5925 Helicase	Dimer	-8.42	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
34	RNA-dependent RNA polymerase		-8.41	QHD43415.1	Pocket4	SARS-CoV-2	PDB	3
35	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-8.35	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	9
36	AP2-associated protein kinase 1		-8.33	Q2M2I8	Pocket1	human	PDB	5
37	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-8.28	/	Pocket1	human	PDB	5
38	Uridylate-specific endoribonuclease	Monomer	-8.21	QHD43415.1	Pocket1	SARS-CoV-2	PDB	9
39	Uridylate-specific endoribonuclease	Dimer	-8.21	QHD43415.1	Pocket2	SARS-CoV-2	PDB	9
40	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-8.21	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	11
41	Tyrosine-protein kinase ABL2		-8.18	P42684	Pocket1	human	PDB	17
42	Envelope protein	Pentamer	-8.12	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	11
43	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-7.97	P53779	Pocket1	human	PDB	14
44	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-7.96	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	6
45	3C-like proteinase	MD	-7.95	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	6
46	RAC-gamma serine/threonine-protein kinase		-7.94	Q9Y243	Pocket1	human	PDB	1
47	Spike protein	Closed	-7.87	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	6
48	Nucleocapsid phosphoprotein	C terminal	-7.81	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	8
49	Spike protein	Open	-7.79	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	18
50	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-7.76	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	5
51	Non-structural protein 6		-7.69	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	10
52	Spike protein S2 subunit		-7.67	/	Pocket1	SARS-CoV-2	PDB	6
53	Papain-like protease	Monomer	-7.57	QHD43415.1	Pocket5	SARS-CoV-2	PDB	3
54	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-7.55	P78536	Pocket1	human		15
55	3C-like proteinase	MD	-7.54	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
56	3C-like proteinase	Monomer	-7.49	QHD43415.1	Pocket1	SARS-CoV-2	PDB	3
57	Cathepsin L		-7.46	P07711	Pocket2	human	PDB	5
58	3C-like proteinase	MD	-7.43	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	5
59	Nucleocapsid phosphoprotein	N terminal & Monomer	-7.4	QHD43423.2	Pocket1	SARS-CoV-2	PDB	3
60	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-7.38	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	12
61	Disintegrin and metalloproteinase domain-containing protein 17		-7.25	P78536	Pocket1	human	Swiss-model	21
62	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-7.24	P45984	Pocket4	human	Swiss-model	1
63	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-7.23	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	7
64	Spike protein-heptad repeat 1		-7.22	QHD43416.1	Pocket6	SARS-CoV-2	Swiss-model	4
65	Calnexin	+Ca	-7.19	P27823	Pocket4	human		6
66	Calnexin		-7.11	P27824	Pocket4	human	Swiss-model	9
67	Non-structural protein 9	Dimer	-6.99	QHD43415.1	Pocket2	SARS-CoV-2	PDB	11
68	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-6.99	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	8
69	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-6.95	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	5
70	Non-structural protein 9	Monomer	-6.86	QHD43415.1	Pocket1	SARS-CoV-2	PDB	6
71	Cyclophilin A		-6.81	P62937	Pocket1	human	PDB	14
72	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-6.64	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	21
73	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-6.58	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	10
74	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-6.52	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	4
75	C type lectin domain family 4 member M		-6.42	Q9H2X3	Pocket1	human	PDB	4
76	Envelope protein	Monomer	-5.97	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	8
77	ORF7a protein		-5.3	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	20

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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