D3Targets-2019-nCoV

D3Docking

Job Title:AT-511

Job File:AT-511.sdf

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

Molecular Descriptors:Molecular Weight: 581.22
Lipid-Water partition: 2.57
Number of Hydrogen Bond Acceptors: 13
Number of Hydrogen Bond Donors: 4
Number of Rotatable Bonds: 11
Number of Heavy Atoms: 40
Number of Aliphatic Rings of a Molecular: 1
Number of Aromatic Rings of a Molecular: 3
Topological Polar Suface Area: 184.97
Druglikeness: Maybe bad

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	RAC-alpha serine/threonine-protein kinase		-10.96	P31749	Pocket1	human	PDB	3
2	1-phosphatidylinositol 3-phosphate 5-kinase		-10.78	Q9Y2I7	Pocket2	human	PDB	4
3	Non-structural protein 4		-9.82	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	1
4	RNA-dependent RNA polymerase	+RNA & +Mg	-9.72	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
5	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-9.66	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
6	Sigma-1 receptor		-9.6	Q99720	Pocket2	human	PDB	8
7	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-9.57	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
8	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-9.49	P53779	Pocket1	human	PDB	3
9	Spike protein	Open	-9.44	QHD43416.1	Pocket1	SARS-CoV-2	PDB	1
10	3C-like proteinase	Dimer	-9.4	QHD43415.1	Pocket2	SARS-CoV-2	PDB	2
11	Dihydroorotate dehydrogenase		-9.35	Q02127	Pocket1	human	PDB	17
12	Uridylate-specific endoribonuclease	Dimer	-9.17	QHD43415.1	Pocket2	SARS-CoV-2	PDB	2
13	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-9.16	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	9
14	Eukaryotic initiation factor 4A-I		-9.13	P60842	Pocket2	human	PDB	6
15	Non-structural protein 2		-9.1	QHD43415.1	Pocket4	SARS-CoV-2	Robetta	10
16	Elongation factor 1-alpha 1		-9.01	P68104	Pocket1	human	PDB	4
17	ADP ribose phosphatase	Dimer	-8.99	QHD43415.1	Pocket3	SARS-CoV-2	PDB	7
18	Glycogen synthase kinase-3 beta		-8.96	P49841	Pocket1	human	PDB	4
19	Heterogeneous nuclear ribonucleoprotein A1		-8.9	P09651	Pocket1	human	PDB	4
20	Uridylate-specific endoribonuclease	Monomer	-8.86	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
21	Spike protein	Closed	-8.85	QHD43416.1	Pocket2	SARS-CoV-2	PDB	6
22	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-8.84	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	6
23	Anoctamin-6	Dimer	-8.83	Q4KMQ2	Pocket1	human	Swiss-model	7
24	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-8.79	/	Pocket1	human	PDB	2
25	RNA-dependent RNA polymerase	Only Nsp12 & MD	-8.78	P0DTD1	Pocket4	SARS-CoV-2	Molecular Dynamics	2
26	3C-like proteinase	MD	-8.76	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	2
27	Nucleocapsid phosphoprotein	N terminal & Tetramer	-8.71	QHD43423.2	Pocket2	SARS-CoV-2	PDB	2
28	Complement Component 5	Dimer	-8.69	P01031	Pocket8	human	PDB	7
29	Anoctamin-6	Monomer	-8.68	Q4KMQ2	Pocket2	human	Swiss-model	7
30	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-8.68	P45984	Pocket1	human	Swiss-model	11
31	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-8.67	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
32	Nucleocapsid phosphoprotein	N terminal	-8.64	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	11
33	Non-structural protein 6		-8.59	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	1
34	Complement Component 5	Monomer	-8.57	P01031	Pocket3	human	PDB	3
35	ADP ribose phosphatase	Monomer	-8.55	QHD43415.1	Pocket1	SARS-CoV-2	PDB	11
36	Angiotensin converting enzyme 2		-8.55	P59594	Pocket1	human	PDB	3
37	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-8.54	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	3
38	Transmembrane protease serine 2		-8.53	O15393	Pocket1	human	Robetta	3
39	Caveolin-2		-8.51	P51636	Pocket1	human	Robetta	16
40	ORF1ab 5325-5925 Helicase	Dimer	-8.49	QHD43415.1	Pocket5	SARS-CoV-2	Swiss-model	9
41	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-8.44	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
42	Envelope protein	Pentamer	-8.43	P0DTC4	Pocket1	SARS-CoV-2	PDB	8
43	RNA-dependent RNA polymerase		-8.38	QHD43415.1	Pocket4	SARS-CoV-2	PDB	3
44	2'-O-Methyltransferase		-8.3	P0DTD1	Pocket1	SARS-CoV-2	PDB	3
45	Heat shock protein 90		-8.26	P07900	Pocket3	human	PDB	3
46	Papain-like proteinase	Trimer	-8.26	QHD43415.1	Pocket1	SARS-CoV-2	PDB	9
47	RAC-beta serine/threonine-protein kinase		-8.24	P31751	Pocket1	human	PDB	8
48	Plasminogen activator inhibitor 1	Monomer	-8.22	P05121	Pocket3	human	PDB	3
49	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-8.19	P45983	Pocket1	human	Swiss-model	19
50	3C-like proteinase	MD	-8.11	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
51	Complement Component 3		-8.07	P01024	Pocket2	human	PDB	3
52	Spike protein	Closed	-8.05	QHD43416.1	Pocket5	SARS-CoV-2	Swiss-model	3
53	Spike protein	Open	-7.94	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	15
54	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-7.92	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	5
55	Nucleocapsid phosphoprotein	C terminal & Monomer	-7.92	P0DTC9	Pocket1	SARS-CoV-2	PDB	16
56	Spike protein S2 subunit		-7.88	/	Pocket1	SARS-CoV-2	PDB	5
57	3C-like proteinase	MD	-7.87	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	3
58	Cathepsin L		-7.85	P07711	Pocket1	human	PDB	2
59	AP2-associated protein kinase 1		-7.81	Q2M2I8	Pocket5	human	PDB	2
60	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-7.78	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	7
61	Furin		-7.77	P09958	Pocket1	human	PDB	10
62	Nonstructural protein NS8	Dimer	-7.77	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	12
63	Envelope protein	Pentamer	-7.76	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	14
64	Tyrosine-protein kinase ABL2		-7.75	P42684	Pocket1	human	PDB	26
65	Nonstructural protein NS8	Monomer	-7.59	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	2
66	Nucleocapsid phosphoprotein	C terminal	-7.59	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	12
67	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-7.56	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	2
68	Papain-like protease	Monomer	-7.52	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
69	Cyclophilin A		-7.51	P62937	Pocket1	human	PDB	6
70	Nucleocapsid phosphoprotein	C terminal & Dimer	-7.5	P0DTC9	Pocket1	SARS-CoV-2	PDB	8
71	3C-like proteinase	MD	-7.49	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	2
72	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-7.46	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
73	Non-structural protein 9	Monomer	-7.39	QHD43415.1	Pocket1	SARS-CoV-2	PDB	3
74	3C-like proteinase	Monomer	-7.38	QHD43415.1	Pocket1	SARS-CoV-2	PDB	4
75	Tyrosine-protein kinase receptor UFO		-7.33	P30530	Pocket1	human	PDB	12
76	Disintegrin and metalloproteinase domain-containing protein 17		-7.28	P78536	Pocket1	human	Swiss-model	20
77	RAC-gamma serine/threonine-protein kinase		-7.26	Q9Y243	Pocket1	human	PDB	5
78	cGMP-specific 3',5'-cyclic phosphodiesterase		-7.26	O76074	Pocket1	human	PDB	52
79	C type lectin domain family 4 member M		-7.23	Q9H2X3	Pocket1	human	PDB	2
80	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-7.22	P78536	Pocket1	human		21
81	Non-structural protein 7 + Non-structural protein 8	Complex	-7.17	P0DTC1	Pocket1	SARS-CoV-2	PDB	10
82	Guanylate kinase		-7.05	Q16774	Pocket1	human	PDB	4
83	Calnexin		-7.03	P27824	Pocket5	human	Swiss-model	4
84	Spike protein-heptad repeat 1		-6.99	QHD43416.1	Pocket9	SARS-CoV-2	Swiss-model	5
85	Non-structural protein 10		-6.93	P0DTC1	Pocket1	SARS-CoV-2	PDB	14
86	Non-structural protein 9	Dimer	-6.91	QHD43415.1	Pocket1	SARS-CoV-2	PDB	7
87	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-6.86	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	12
88	Calnexin	+Ca	-6.82	P27823	Pocket5	human		2
89	Nucleocapsid phosphoprotein	N terminal & Monomer	-6.66	QHD43423.2	Pocket1	SARS-CoV-2	PDB	8
90	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-6.61	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	15
91	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-6.41	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	24
92	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-6.21	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	9
93	ORF7a protein		-6.03	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	5
94	Basigin		-6	P35613	Pocket2	human	PDB	14
95	Envelope protein	Monomer	-5.95	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	9
96	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-5.68	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	25
97	ORF7a protein		-5.31	P0DTC7	Pocket1	SARS-CoV-2	PDB	32

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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