D3Targets-2019-nCoV

D3Docking

Job Title:Indomethacin

Job File:Indomethacin.sdf

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

Molecular Descriptors:Molecular Weight: 357.08
Lipid-Water partition: 3.93
Number of Hydrogen Bond Acceptors: 4
Number of Hydrogen Bond Donors: 1
Number of Rotatable Bonds: 4
Number of Heavy Atoms: 25
Number of Aliphatic Rings of a Molecular: 0
Number of Aromatic Rings of a Molecular: 3
Topological Polar Suface Area: 68.53
Druglikeness: Excellent

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	Dihydroorotate dehydrogenase		-9.93	Q02127	Pocket1	human	PDB	11
2	cGMP-specific 3',5'-cyclic phosphodiesterase		-9.72	O76074	Pocket1	human	PDB	17
3	1-phosphatidylinositol 3-phosphate 5-kinase		-9.65	Q9Y2I7	Pocket2	human	PDB	9
4	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-9.36	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	5
5	RAC-alpha serine/threonine-protein kinase		-9.33	P31749	Pocket1	human	PDB	12
6	Non-structural protein 2		-9	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	4
7	Spike protein	Open	-8.85	QHD43416.1	Pocket8	SARS-CoV-2	PDB	3
8	Papain-like proteinase	Trimer	-8.78	QHD43415.1	Pocket1	SARS-CoV-2	PDB	4
9	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-8.78	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	11
10	Nucleocapsid phosphoprotein	N terminal	-8.67	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	10
11	Caveolin-2		-8.64	P51636	Pocket1	human	Robetta	14
12	Non-structural protein 4		-8.54	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	9
13	ADP ribose phosphatase	Monomer	-8.49	QHD43415.1	Pocket1	SARS-CoV-2	PDB	11
14	ADP ribose phosphatase	Dimer	-8.48	QHD43415.1	Pocket2	SARS-CoV-2	PDB	11
15	ORF1ab 5325-5925 Helicase	Dimer	-8.39	QHD43415.1	Pocket5	SARS-CoV-2	Swiss-model	9
16	Eukaryotic initiation factor 4A-I		-8.38	P60842	Pocket2	human	PDB	12
17	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-8.38	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	7
18	Anoctamin-6	Monomer	-8.33	Q4KMQ2	Pocket5	human	Swiss-model	15
19	Sigma-1 receptor		-8.33	Q99720	Pocket2	human	PDB	32
20	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-8.32	/	Pocket1	human	PDB	5
21	Heterogeneous nuclear ribonucleoprotein A1		-8.32	P09651	Pocket1	human	PDB	10
22	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-8.32	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	10
23	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-8.21	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	12
24	Complement Component 5	Dimer	-8.2	P01031	Pocket8	human	PDB	12
25	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-8.15	P45983	Pocket1	human	Swiss-model	19
26	Glycogen synthase kinase-3 beta		-8.13	P49841	Pocket1	human	PDB	11
27	Spike protein	Closed	-8.12	QHD43416.1	Pocket2	SARS-CoV-2	PDB	15
28	3C-like proteinase	Dimer	-8.07	QHD43415.1	Pocket2	SARS-CoV-2	PDB	7
29	Nonstructural protein NS8	Dimer	-8.01	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	9
30	AP2-associated protein kinase 1		-8.01	Q2M2I8	Pocket1	human	PDB	6
31	Anoctamin-6	Dimer	-8.01	Q4KMQ2	Pocket1	human	Swiss-model	22
32	Elongation factor 1-alpha 1		-8	P68104	Pocket1	human	PDB	13
33	RNA-dependent RNA polymerase	+RNA & +Mg	-7.99	QHD43415.1	Pocket6	SARS-CoV-2	PDB	36
34	Uridylate-specific endoribonuclease	Dimer	-7.98	QHD43415.1	Pocket3	SARS-CoV-2	PDB	10
35	Transmembrane protease serine 2		-7.96	O15393	Pocket1	human	Robetta	9
36	RNA-dependent RNA polymerase	Only Nsp12 & MD	-7.88	P0DTD1	Pocket2	SARS-CoV-2	Molecular Dynamics	6
37	Spike protein	Open	-7.87	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	16
38	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-7.85	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	10
39	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-7.85	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	10
40	Nucleocapsid phosphoprotein	C terminal & Monomer	-7.84	P0DTC9	Pocket1	SARS-CoV-2	PDB	17
41	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-7.82	P78536	Pocket1	human		10
42	Disintegrin and metalloproteinase domain-containing protein 17		-7.82	P78536	Pocket1	human	Swiss-model	10
43	Furin		-7.78	P09958	Pocket1	human	PDB	10
44	Uridylate-specific endoribonuclease	Monomer	-7.77	QHD43415.1	Pocket1	SARS-CoV-2	PDB	12
45	Angiotensin converting enzyme 2		-7.7	P59594	Pocket1	human	PDB	12
46	RAC-beta serine/threonine-protein kinase		-7.66	P31751	Pocket1	human	PDB	17
47	Envelope protein	Pentamer	-7.65	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	16
48	3C-like proteinase	MD	-7.61	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	12
49	RNA-dependent RNA polymerase		-7.52	QHD43415.1	Pocket4	SARS-CoV-2	PDB	10
50	Complement Component 5	Monomer	-7.5	P01031	Pocket1	human	PDB	27
51	Spike protein S2 subunit		-7.49	/	Pocket1	SARS-CoV-2	PDB	9
52	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-7.46	P45984	Pocket1	human	Swiss-model	32
53	Plasminogen activator inhibitor 1	Monomer	-7.46	P05121	Pocket5	human	PDB	5
54	Heat shock protein 90		-7.45	P07900	Pocket3	human	PDB	16
55	Nucleocapsid phosphoprotein	C terminal	-7.44	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	13
56	3C-like proteinase	MD	-7.42	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	6
57	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-7.4	P53779	Pocket1	human	PDB	21
58	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-7.4	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	2
59	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-7.4	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	11
60	2'-O-Methyltransferase		-7.36	P0DTD1	Pocket3	SARS-CoV-2	PDB	3
61	Nucleocapsid phosphoprotein	N terminal & Tetramer	-7.26	QHD43423.2	Pocket1	SARS-CoV-2	PDB	24
62	Spike protein-heptad repeat 1		-7.23	QHD43416.1	Pocket3	SARS-CoV-2	Swiss-model	9
63	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-7.22	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	15
64	Nonstructural protein NS8	Monomer	-7.22	A0A6C0N6C6	Pocket2	SARS-CoV-2	PDB	14
65	Tyrosine-protein kinase ABL2		-7.22	P42684	Pocket1	human	PDB	35
66	Tyrosine-protein kinase receptor UFO		-7.21	P30530	Pocket1	human	PDB	14
67	Non-structural protein 7 + Non-structural protein 8	Complex	-7.2	P0DTC1	Pocket1	SARS-CoV-2	PDB	10
68	Papain-like protease	Monomer	-7.19	QHD43415.1	Pocket5	SARS-CoV-2	PDB	8
69	Cyclophilin A		-7.16	P62937	Pocket1	human	PDB	7
70	Non-structural protein 10		-7.15	P0DTC1	Pocket1	SARS-CoV-2	PDB	11
71	Nucleocapsid phosphoprotein	C terminal & Dimer	-7.15	P0DTC9	Pocket1	SARS-CoV-2	PDB	13
72	Complement Component 3		-7.14	P01024	Pocket4	human	PDB	12
73	RAC-gamma serine/threonine-protein kinase		-7.07	Q9Y243	Pocket5	human	PDB	1
74	3C-like proteinase	MD	-7.06	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	11
75	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-6.99	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	8
76	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-6.97	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	9
77	3C-like proteinase	MD	-6.95	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	12
78	Non-structural protein 6		-6.95	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	25
79	3C-like proteinase	Monomer	-6.87	QHD43415.1	Pocket5	SARS-CoV-2	PDB	9
80	Spike protein	Closed	-6.86	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	26
81	Envelope protein	Pentamer	-6.82	P0DTC4	Pocket1	SARS-CoV-2	PDB	40
82	Non-structural protein 9	Dimer	-6.66	QHD43415.1	Pocket2	SARS-CoV-2	PDB	17
83	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-6.65	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	21
84	Non-structural protein 9	Monomer	-6.52	QHD43415.1	Pocket1	SARS-CoV-2	PDB	13
85	Guanylate kinase		-6.48	Q16774	Pocket1	human	PDB	11
86	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-6.43	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	11
87	Cathepsin L		-6.38	P07711	Pocket1	human	PDB	19
88	Calnexin		-6.37	P27824	Pocket3	human	Swiss-model	3
89	Nucleocapsid phosphoprotein	N terminal & Monomer	-6.32	QHD43423.2	Pocket3	SARS-CoV-2	PDB	16
90	Basigin		-6.16	P35613	Pocket2	human	PDB	8
91	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-6.15	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	16
92	Calnexin	+Ca	-6.08	P27823	Pocket5	human		12
93	C type lectin domain family 4 member M		-5.85	Q9H2X3	Pocket1	human	PDB	17
94	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-5.81	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	12
95	ORF7a protein		-5.72	P0DTC7	Pocket1	SARS-CoV-2	PDB	21
96	ORF7a protein		-5.39	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	17
97	Envelope protein	Monomer	-5.36	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	24

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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