D3Targets-2019-nCoV

D3Docking

Job Title:tri1

Job File:tipr.mol2

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

Molecular Descriptors:Molecular Weight: 602.21
Lipid-Water partition: 7.33
Number of Hydrogen Bond Acceptors: 6
Number of Hydrogen Bond Donors: 2
Number of Rotatable Bonds: 11
Number of Heavy Atoms: 42
Number of Aliphatic Rings of a Molecular: 1
Number of Aromatic Rings of a Molecular: 3
Topological Polar Suface Area: 105.59
Druglikeness: Maybe bad

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	1-phosphatidylinositol 3-phosphate 5-kinase		-12.09	Q9Y2I7	Pocket2	human	PDB	1
2	Anoctamin-6	Dimer	-11.9	Q4KMQ2	Pocket1	human	Swiss-model	1
3	cGMP-specific 3',5'-cyclic phosphodiesterase		-11.84	O76074	Pocket1	human	PDB	1
4	Anoctamin-6	Monomer	-11.64	Q4KMQ2	Pocket7	human	Swiss-model	1
5	Dihydroorotate dehydrogenase		-11.45	Q02127	Pocket1	human	PDB	2
6	RAC-alpha serine/threonine-protein kinase		-11.16	P31749	Pocket1	human	PDB	2
7	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-10.68	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
8	Envelope protein	Pentamer	-10.63	P0DTC4	Pocket1	SARS-CoV-2	PDB	3
9	Non-structural protein 4		-10.58	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	1
10	ADP ribose phosphatase	Monomer	-10.5	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
11	Elongation factor 1-alpha 1		-10.36	P68104	Pocket1	human	PDB	1
12	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-10.34	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
13	Nucleocapsid phosphoprotein	N terminal	-10.31	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	1
14	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-10.3	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
15	ADP ribose phosphatase	Dimer	-10.29	QHD43415.1	Pocket2	SARS-CoV-2	PDB	2
16	ORF1ab 5325-5925 Helicase	Dimer	-10.23	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model	1
17	Complement Component 5	Dimer	-10.17	P01031	Pocket1	human	PDB	1
18	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-10.15	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
19	Spike protein	Open	-10.1	QHD43416.1	Pocket2	SARS-CoV-2	PDB	2
20	Eukaryotic initiation factor 4A-I		-10.08	P60842	Pocket2	human	PDB	1
21	Tyrosine-protein kinase ABL2		-10.07	P42684	Pocket1	human	PDB	1
22	Envelope protein	Pentamer	-9.99	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	1
23	Endoplasmic reticulum chaperone BiP	Dimer	-9.98	P11021	Pocket2	human	PDB	1
24	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-9.97	P78536	Pocket1	human		1
25	Endoplasmic reticulum chaperone BiP	Monomer	-9.95	P11021	Pocket1	human	PDB	1
26	Disintegrin and metalloproteinase domain-containing protein 17		-9.87	P78536	Pocket1	human	Swiss-model	1
27	RAC-beta serine/threonine-protein kinase		-9.78	P31751	Pocket1	human	PDB	2
28	Glycogen synthase kinase-3 beta		-9.76	P49841	Pocket1	human	PDB	2
29	Non-structural protein 2		-9.73	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	1
30	2'-O-Methyltransferase		-9.72	P0DTD1	Pocket1	SARS-CoV-2	PDB	1
31	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-9.72	/	Pocket1	human	PDB	2
32	Complement Component 5	Monomer	-9.66	P01031	Pocket1	human	PDB	2
33	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-9.66	P53779	Pocket1	human	PDB	2
34	3C-like proteinase	Dimer	-9.63	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
35	Papain-like proteinase	Trimer	-9.45	QHD43415.1	Pocket9	SARS-CoV-2	PDB	1
36	Spike protein	Closed	-9.36	QHD43416.1	Pocket2	SARS-CoV-2	PDB	3
37	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-9.34	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	2
38	Heat shock protein 90		-9.31	P07900	Pocket3	human	PDB	1
39	Cyclophilin A		-9.3	P62937	Pocket1	human	PDB	2
40	Nucleocapsid phosphoprotein	N terminal & Tetramer	-9.3	QHD43423.2	Pocket2	SARS-CoV-2	PDB	2
41	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-9.27	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
42	Citrate lyase subunit beta-like protein, mitochondrial		-9.24	Q8N0X4	Pocket3	human	PDB	1
43	3C-like proteinase	MD	-9.21	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
44	Nucleocapsid phosphoprotein	C terminal	-9.19	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	2
45	RNA-dependent RNA polymerase	+RNA & +Mg	-9.17	QHD43415.1	Pocket6	SARS-CoV-2	PDB	7
46	Furin		-9.12	P09958	Pocket1	human	PDB	1
47	Caveolin-2		-9.1	P51636	Pocket1	human	Robetta	8
48	Angiotensin converting enzyme 2		-9.08	P59594	Pocket1	human	PDB	3
49	Nucleocapsid phosphoprotein	C terminal & Monomer	-9.08	P0DTC9	Pocket1	SARS-CoV-2	PDB	2
50	Transmembrane protease serine 2		-9.03	O15393	Pocket7	human	Robetta	1
51	Bromodomain-containing protein 2	Dimer	-9.02	P25440	Pocket1	human	PDB	1
52	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-9	P45983	Pocket1	human	Swiss-model	4
53	Sigma-1 receptor		-8.99	Q99720	Pocket2	human	PDB	17
54	Spike protein	Open	-8.94	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	3
55	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-8.89	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	2
56	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-8.89	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	2
57	Non-structural protein 7 + Non-structural protein 8	Complex	-8.84	P0DTC1	Pocket1	SARS-CoV-2	PDB	1
58	Cathepsin L		-8.81	P07711	Pocket4	human	PDB	1
59	RNA-dependent RNA polymerase		-8.73	QHD43415.1	Pocket4	SARS-CoV-2	PDB	3
60	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-8.62	P45984	Pocket1	human	Swiss-model	11
61	RNA-dependent RNA polymerase	Only Nsp12 & MD	-8.62	P0DTD1	Pocket2	SARS-CoV-2	Molecular Dynamics	2
62	3C-like proteinase	MD	-8.61	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	3
63	Plasminogen activator inhibitor 1	Monomer	-8.61	P05121	Pocket3	human	PDB	1
64	Complement Component 3		-8.58	P01024	Pocket3	human	PDB	3
65	Nonstructural protein NS8	Dimer	-8.58	A0A6C0N6C6	Pocket4	SARS-CoV-2	PDB	2
66	Spike protein	Closed	-8.57	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	3
67	Spike protein-heptad repeat 1		-8.56	QHD43416.1	Pocket9	SARS-CoV-2	Swiss-model	1
68	Tyrosine-protein kinase receptor UFO		-8.55	P30530	Pocket1	human	PDB	1
69	AP2-associated protein kinase 1		-8.52	Q2M2I8	Pocket8	human	PDB	2
70	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-8.52	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
71	Heterogeneous nuclear ribonucleoprotein A1		-8.45	P09651	Pocket1	human	PDB	9
72	Uridylate-specific endoribonuclease	Dimer	-8.45	QHD43415.1	Pocket3	SARS-CoV-2	PDB	7
73	3C-like proteinase	MD	-8.44	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	1
74	3C-like proteinase	Monomer	-8.39	QHD43415.1	Pocket2	SARS-CoV-2	PDB	2
75	Guanylate kinase		-8.35	Q16774	Pocket1	human	PDB	1
76	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-8.31	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
77	Nonstructural protein NS8	Monomer	-8.29	A0A6C0N6C6	Pocket2	SARS-CoV-2	PDB	4
78	Uridylate-specific endoribonuclease	Monomer	-8.28	QHD43415.1	Pocket3	SARS-CoV-2	PDB	1
79	Non-structural protein 10		-8.2	P0DTC1	Pocket1	SARS-CoV-2	PDB	3
80	Spike protein S2 subunit		-8.14	/	Pocket2	SARS-CoV-2	PDB	1
81	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-8.11	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	10
82	Calnexin	+Ca	-8.1	P27823	Pocket1	human		2
83	Calnexin		-7.98	P27824	Pocket1	human	Swiss-model	2
84	3C-like proteinase	MD	-7.94	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
85	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-7.92	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
86	Nucleocapsid phosphoprotein	C terminal & Dimer	-7.91	P0DTC9	Pocket5	SARS-CoV-2	PDB	3
87	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-7.91	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	3
88	Cathepsin L		-7.72	P07711	Pocket2	human	PDB	4
89	Bromodomain-containing protein 2	Monomer	-7.69	P25440	Pocket1	human	PDB	1
90	Nucleocapsid phosphoprotein	N terminal & Monomer	-7.62	QHD43423.2	Pocket3	SARS-CoV-2	PDB	1
91	Non-structural protein 9	Dimer	-7.62	QHD43415.1	Pocket2	SARS-CoV-2	PDB	2
92	Non-structural protein 6		-7.62	QHD43415.1	Pocket2	SARS-CoV-2	Robetta	4
93	Basigin		-7.56	P35613	Pocket1	human	PDB	1
94	Envelope protein	Monomer	-7.54	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	1
95	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-7.5	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	1
96	RAC-gamma serine/threonine-protein kinase		-7.47	Q9Y243	Pocket3	human	PDB	1
97	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-7.37	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	1
98	Non-structural protein 9	Monomer	-7.3	QHD43415.1	Pocket1	SARS-CoV-2	PDB	3
99	C type lectin domain family 4 member M		-7.22	Q9H2X3	Pocket1	human	PDB	2
100	Papain-like protease	Monomer	-6.93	QHD43415.1	Pocket5	SARS-CoV-2	PDB	11
101	ORF7a protein		-5.88	P0DTC7	Pocket1	SARS-CoV-2	PDB	16
102	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-5.64	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	26
103	ORF7a protein		-5.41	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	16

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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