D3Targets-2019-nCoV

D3Docking

Job Title:title_210924-6C

Job File:6C.mol2

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

Molecular Descriptors:Molecular Weight: 402.13
Lipid-Water partition: 0.25
Number of Hydrogen Bond Acceptors: 9
Number of Hydrogen Bond Donors: 5
Number of Rotatable Bonds: 5
Number of Heavy Atoms: 27
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	Closed	-9.41	QHD43416.1	Pocket1	SARS-CoV-2	PDB	2
2	Eukaryotic initiation factor 4A-I		-9.35	P60842	Pocket3	human	PDB	1
3	Spike protein	Open	-9.32	QHD43416.1	Pocket8	SARS-CoV-2	PDB	2
4	RAC-alpha serine/threonine-protein kinase		-9.28	P31749	Pocket1	human	PDB	12
5	cGMP-specific 3',5'-cyclic phosphodiesterase		-8.97	O76074	Pocket1	human	PDB	23
6	RNA-dependent RNA polymerase	+RNA & +Mg	-8.95	QHD43415.1	Pocket6	SARS-CoV-2	PDB	9
7	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-8.86	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	11
8	1-phosphatidylinositol 3-phosphate 5-kinase		-8.55	Q9Y2I7	Pocket2	human	PDB	25
9	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-8.49	P45984	Pocket1	human	Swiss-model	13
10	Nucleocapsid phosphoprotein	N terminal	-8.47	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	12
11	Anoctamin-6	Dimer	-8.4	Q4KMQ2	Pocket1	human	Swiss-model	14
12	Anoctamin-6	Monomer	-8.38	Q4KMQ2	Pocket1	human	Swiss-model	4
13	Heterogeneous nuclear ribonucleoprotein A1		-8.37	P09651	Pocket1	human	PDB	10
14	Caveolin-2		-8.33	P51636	Pocket1	human	Robetta	19
15	Complement Component 5	Monomer	-8.31	P01031	Pocket1	human	PDB	10
16	ORF1ab 5325-5925 Helicase	Dimer	-8.27	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	10
17	Dihydroorotate dehydrogenase		-8.26	Q02127	Pocket1	human	PDB	34
18	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-8.26	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	10
19	Non-structural protein 2		-8.23	QHD43415.1	Pocket3	SARS-CoV-2	Robetta	12
20	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-8.21	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	7
21	Nucleocapsid phosphoprotein	N terminal & Tetramer	-8.17	QHD43423.2	Pocket1	SARS-CoV-2	PDB	11
22	Papain-like proteinase	Trimer	-8.13	QHD43415.1	Pocket1	SARS-CoV-2	PDB	11
23	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-8	P45983	Pocket1	human	Swiss-model	20
24	Spike protein S2 subunit		-7.98	/	Pocket1	SARS-CoV-2	PDB	4
25	Glycogen synthase kinase-3 beta		-7.97	P49841	Pocket1	human	PDB	13
26	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-7.95	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	25
27	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-7.91	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	17
28	Non-structural protein 4		-7.86	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	21
29	RNA-dependent RNA polymerase	Only Nsp12 & MD	-7.84	P0DTD1	Pocket10	SARS-CoV-2	Molecular Dynamics	2
30	Sigma-1 receptor		-7.8	Q99720	Pocket2	human	PDB	40
31	Furin		-7.79	P09958	Pocket1	human	PDB	10
32	3C-like proteinase	Dimer	-7.78	QHD43415.1	Pocket1	SARS-CoV-2	PDB	15
33	Elongation factor 1-alpha 1		-7.78	P68104	Pocket3	human	PDB	11
34	ADP ribose phosphatase	Dimer	-7.77	QHD43415.1	Pocket3	SARS-CoV-2	PDB	20
35	3C-like proteinase	MD	-7.74	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
36	Transmembrane protease serine 2		-7.7	O15393	Pocket2	human	Robetta	9
37	Nonstructural protein NS8	Dimer	-7.68	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	15
38	2'-O-Methyltransferase		-7.67	P0DTD1	Pocket1	SARS-CoV-2	PDB	8
39	Spike protein	Closed	-7.66	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	11
40	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-7.65	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	6
41	RAC-beta serine/threonine-protein kinase		-7.64	P31751	Pocket1	human	PDB	17
42	AP2-associated protein kinase 1		-7.58	Q2M2I8	Pocket1	human	PDB	10
43	Uridylate-specific endoribonuclease	Dimer	-7.55	QHD43415.1	Pocket3	SARS-CoV-2	PDB	13
44	RNA-dependent RNA polymerase		-7.54	QHD43415.1	Pocket4	SARS-CoV-2	PDB	10
45	Complement Component 5	Dimer	-7.51	P01031	Pocket1	human	PDB	21
46	Uridylate-specific endoribonuclease	Monomer	-7.48	QHD43415.1	Pocket1	SARS-CoV-2	PDB	18
47	Spike protein	Open	-7.47	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	24
48	Tyrosine-protein kinase receptor UFO		-7.41	P30530	Pocket1	human	PDB	11
49	ADP ribose phosphatase	Monomer	-7.39	QHD43415.1	Pocket1	SARS-CoV-2	PDB	33
50	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-7.32	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	9
51	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-7.25	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	7
52	3C-like proteinase	MD	-7.23	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	13
53	Complement Component 3		-7.23	P01024	Pocket1	human	PDB	14
54	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-7.16	P53779	Pocket1	human	PDB	28
55	Nucleocapsid phosphoprotein	C terminal & Monomer	-7.1	P0DTC9	Pocket1	SARS-CoV-2	PDB	27
56	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-7.06	/	Pocket1	human	PDB	24
57	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-7.02	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	21
58	3C-like proteinase	MD	-7	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	11
59	Calnexin		-6.99	P27824	Pocket4	human	Swiss-model	11
60	Angiotensin converting enzyme 2		-6.98	P59594	Pocket1	human	PDB	25
61	Heat shock protein 90		-6.97	P07900	Pocket3	human	PDB	23
62	Non-structural protein 6		-6.96	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	25
63	Calnexin	+Ca	-6.96	P27823	Pocket4	human		11
64	Non-structural protein 7 + Non-structural protein 8	Complex	-6.88	P0DTC1	Pocket1	SARS-CoV-2	PDB	16
65	Nucleocapsid phosphoprotein	C terminal & Dimer	-6.87	P0DTC9	Pocket3	SARS-CoV-2	PDB	10
66	Plasminogen activator inhibitor 1	Monomer	-6.87	P05121	Pocket2	human	PDB	13
67	Nucleocapsid phosphoprotein	N terminal & Monomer	-6.84	QHD43423.2	Pocket1	SARS-CoV-2	PDB	6
68	Cyclophilin A		-6.83	P62937	Pocket1	human	PDB	14
69	Tyrosine-protein kinase ABL2		-6.81	P42684	Pocket1	human	PDB	47
70	Envelope protein	Pentamer	-6.78	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	28
71	Nucleocapsid phosphoprotein	C terminal	-6.73	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	28
72	Nonstructural protein NS8	Monomer	-6.71	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	10
73	3C-like proteinase	MD	-6.7	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	19
74	3C-like proteinase	Monomer	-6.69	QHD43415.1	Pocket5	SARS-CoV-2	PDB	14
75	Cathepsin L		-6.68	P07711	Pocket2	human	PDB	18
76	Envelope protein	Pentamer	-6.66	P0DTC4	Pocket1	SARS-CoV-2	PDB	42
77	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-6.59	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	15
78	Disintegrin and metalloproteinase domain-containing protein 17		-6.56	P78536	Pocket1	human	Swiss-model	41
79	Non-structural protein 10		-6.53	P0DTC1	Pocket1	SARS-CoV-2	PDB	25
80	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-6.53	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	35
81	Papain-like protease	Monomer	-6.45	QHD43415.1	Pocket5	SARS-CoV-2	PDB	21
82	Guanylate kinase		-6.39	Q16774	Pocket2	human	PDB	6
83	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-6.38	P78536	Pocket1	human		45
84	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-6.24	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	28
85	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-6.21	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
86	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-6.19	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	17
87	C type lectin domain family 4 member M		-6.07	Q9H2X3	Pocket1	human	PDB	14
88	Spike protein-heptad repeat 1		-6.04	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	20
89	RAC-gamma serine/threonine-protein kinase		-6	Q9Y243	Pocket4	human	PDB	6
90	Non-structural protein 9	Dimer	-5.98	QHD43415.1	Pocket3	SARS-CoV-2	PDB	31
91	Non-structural protein 9	Monomer	-5.97	QHD43415.1	Pocket1	SARS-CoV-2	PDB	28
92	ORF7a protein		-5.97	P0DTC7	Pocket1	SARS-CoV-2	PDB	15
93	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-5.95	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	19
94	Basigin		-5.92	P35613	Pocket1	human	PDB	13
95	Envelope protein	Monomer	-5.69	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	13
96	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-5.59	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	27
97	ORF7a protein		-5.39	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	17

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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