D3Targets-2019-nCoV

D3Docking

Job Title:title_210926-20B-DT

Job File:20B.mol2

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

Molecular Descriptors:Molecular Weight: 388.12
Lipid-Water partition: -0
Number of Hydrogen Bond Acceptors: 9
Number of Hydrogen Bond Donors: 5
Number of Rotatable Bonds: 4
Number of Heavy Atoms: 26
Number of Aliphatic Rings of a Molecular: 1
Number of Aromatic Rings of a Molecular: 1
Topological Polar Suface Area: 136.68
Druglikeness: Excellent

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	Spike protein	Open	-9.53	QHD43416.1	Pocket8	SARS-CoV-2	PDB	1
2	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-9.41	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	3
3	Spike protein	Closed	-9.32	QHD43416.1	Pocket17	SARS-CoV-2	PDB	1
4	RAC-alpha serine/threonine-protein kinase		-9.31	P31749	Pocket1	human	PDB	12
5	RNA-dependent RNA polymerase	+RNA & +Mg	-9.27	QHD43415.1	Pocket6	SARS-CoV-2	PDB	7
6	cGMP-specific 3',5'-cyclic phosphodiesterase		-9.02	O76074	Pocket1	human	PDB	23
7	Anoctamin-6	Dimer	-8.98	Q4KMQ2	Pocket3	human	Swiss-model	3
8	Anoctamin-6	Monomer	-8.97	Q4KMQ2	Pocket5	human	Swiss-model	6
9	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-8.89	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	11
10	Papain-like proteinase	Trimer	-8.57	QHD43415.1	Pocket1	SARS-CoV-2	PDB	6
11	Sigma-1 receptor		-8.57	Q99720	Pocket2	human	PDB	26
12	Uridylate-specific endoribonuclease	Dimer	-8.55	QHD43415.1	Pocket2	SARS-CoV-2	PDB	7
13	Uridylate-specific endoribonuclease	Monomer	-8.54	QHD43415.1	Pocket1	SARS-CoV-2	PDB	7
14	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-8.43	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	7
15	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-8.37	P45983	Pocket1	human	Swiss-model	12
16	Caveolin-2		-8.36	P51636	Pocket1	human	Robetta	18
17	Complement Component 5	Dimer	-8.36	P01031	Pocket1	human	PDB	8
18	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-8.34	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	9
19	ORF1ab 5325-5925 Helicase	Dimer	-8.34	QHD43415.1	Pocket5	SARS-CoV-2	Swiss-model	10
20	3C-like proteinase	Dimer	-8.23	QHD43415.1	Pocket2	SARS-CoV-2	PDB	5
21	1-phosphatidylinositol 3-phosphate 5-kinase		-8.21	Q9Y2I7	Pocket4	human	PDB	26
22	Spike protein S2 subunit		-8.2	/	Pocket1	SARS-CoV-2	PDB	4
23	Non-structural protein 2		-8.17	QHD43415.1	Pocket4	SARS-CoV-2	Robetta	23
24	Nonstructural protein NS8	Dimer	-8.14	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	7
25	Heterogeneous nuclear ribonucleoprotein A1		-8.14	P09651	Pocket1	human	PDB	12
26	Nucleocapsid phosphoprotein	N terminal & Tetramer	-8.12	QHD43423.2	Pocket1	SARS-CoV-2	PDB	12
27	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-8.1	P45984	Pocket1	human	Swiss-model	20
28	Nucleocapsid phosphoprotein	N terminal	-8.08	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	16
29	Dihydroorotate dehydrogenase		-8.02	Q02127	Pocket2	human	PDB	17
30	RNA-dependent RNA polymerase		-8.02	QHD43415.1	Pocket4	SARS-CoV-2	PDB	3
31	Eukaryotic initiation factor 4A-I		-8.01	P60842	Pocket2	human	PDB	22
32	Glycogen synthase kinase-3 beta		-7.97	P49841	Pocket1	human	PDB	13
33	Non-structural protein 4		-7.96	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	19
34	ADP ribose phosphatase	Dimer	-7.96	QHD43415.1	Pocket3	SARS-CoV-2	PDB	17
35	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-7.95	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	17
36	Elongation factor 1-alpha 1		-7.91	P68104	Pocket3	human	PDB	11
37	Transmembrane protease serine 2		-7.9	O15393	Pocket3	human	Robetta	5
38	RAC-beta serine/threonine-protein kinase		-7.88	P31751	Pocket1	human	PDB	13
39	Angiotensin converting enzyme 2		-7.87	P59594	Pocket1	human	PDB	11
40	Furin		-7.87	P09958	Pocket1	human	PDB	9
41	Complement Component 5	Monomer	-7.83	P01031	Pocket1	human	PDB	21
42	3C-like proteinase	MD	-7.82	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
43	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-7.81	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	5
44	Complement Component 3		-7.78	P01024	Pocket1	human	PDB	6
45	2'-O-Methyltransferase		-7.71	P0DTD1	Pocket1	SARS-CoV-2	PDB	8
46	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-7.71	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	6
47	ADP ribose phosphatase	Monomer	-7.69	QHD43415.1	Pocket1	SARS-CoV-2	PDB	27
48	Spike protein	Open	-7.62	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	21
49	3C-like proteinase	MD	-7.62	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	5
50	Papain-like protease	Monomer	-7.59	QHD43415.1	Pocket5	SARS-CoV-2	PDB	3
51	RNA-dependent RNA polymerase	Only Nsp12 & MD	-7.57	P0DTD1	Pocket1	SARS-CoV-2	Molecular Dynamics	11
52	Spike protein	Closed	-7.54	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	11
53	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-7.52	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	16
54	Tyrosine-protein kinase receptor UFO		-7.41	P30530	Pocket1	human	PDB	12
55	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-7.4	P53779	Pocket1	human	PDB	21
56	Heat shock protein 90		-7.38	P07900	Pocket3	human	PDB	16
57	3C-like proteinase	MD	-7.38	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	6
58	Non-structural protein 7 + Non-structural protein 8	Complex	-7.23	P0DTC1	Pocket1	SARS-CoV-2	PDB	10
59	Nucleocapsid phosphoprotein	C terminal & Dimer	-7.23	P0DTC9	Pocket5	SARS-CoV-2	PDB	6
60	Calnexin	+Ca	-7.22	P27823	Pocket4	human		6
61	Calnexin		-7.22	P27824	Pocket4	human	Swiss-model	7
62	AP2-associated protein kinase 1		-7.2	Q2M2I8	Pocket4	human	PDB	3
63	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-7.14	P78536	Pocket1	human		25
64	Plasminogen activator inhibitor 1	Monomer	-7.11	P05121	Pocket3	human	PDB	7
65	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-7.11	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	2
66	Nucleocapsid phosphoprotein	N terminal & Monomer	-7.11	QHD43423.2	Pocket1	SARS-CoV-2	PDB	4
67	Nucleocapsid phosphoprotein	C terminal & Monomer	-7.09	P0DTC9	Pocket1	SARS-CoV-2	PDB	27
68	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-7.07	/	Pocket5	human	PDB	5
69	Cyclophilin A		-7.07	P62937	Pocket1	human	PDB	7
70	3C-like proteinase	Monomer	-7.03	QHD43415.1	Pocket5	SARS-CoV-2	PDB	8
71	3C-like proteinase	MD	-7.02	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	17
72	Nonstructural protein NS8	Monomer	-7	A0A6C0N6C6	Pocket2	SARS-CoV-2	PDB	20
73	Tyrosine-protein kinase ABL2		-6.84	P42684	Pocket1	human	PDB	47
74	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-6.8	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	27
75	Cathepsin L		-6.75	P07711	Pocket2	human	PDB	17
76	Non-structural protein 6		-6.74	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	28
77	Envelope protein	Pentamer	-6.68	P0DTC4	Pocket1	SARS-CoV-2	PDB	42
78	Disintegrin and metalloproteinase domain-containing protein 17		-6.67	P78536	Pocket1	human	Swiss-model	40
79	RAC-gamma serine/threonine-protein kinase		-6.54	Q9Y243	Pocket1	human	PDB	16
80	Envelope protein	Pentamer	-6.51	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	35
81	Nucleocapsid phosphoprotein	C terminal	-6.45	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	31
82	Spike protein-heptad repeat 1		-6.43	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	10
83	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-6.38	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	4
84	Non-structural protein 9	Dimer	-6.38	QHD43415.1	Pocket2	SARS-CoV-2	PDB	21
85	ORF7a protein		-6.37	P0DTC7	Pocket1	SARS-CoV-2	PDB	8
86	Non-structural protein 10		-6.36	P0DTC1	Pocket1	SARS-CoV-2	PDB	29
87	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-6.34	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
88	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-6.28	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	7
89	Guanylate kinase		-6.27	Q16774	Pocket1	human	PDB	18
90	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-6.25	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	3
91	C type lectin domain family 4 member M		-6.21	Q9H2X3	Pocket1	human	PDB	8
92	Non-structural protein 9	Monomer	-6.18	QHD43415.1	Pocket1	SARS-CoV-2	PDB	20
93	Basigin		-6.15	P35613	Pocket1	human	PDB	7
94	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-6.15	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	23
95	Envelope protein	Monomer	-5.88	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	9
96	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-5.64	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	26
97	ORF7a protein		-5.43	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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