D3Targets-2019-nCoV

D3Docking

Job Title:title_221220022944

Job File:acyclovir.sdf

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

Molecular Descriptors:Molecular Weight: 225.09
Lipid-Water partition: -1.33
Number of Hydrogen Bond Acceptors: 7
Number of Hydrogen Bond Donors: 3
Number of Rotatable Bonds: 4
Number of Heavy Atoms: 16
Number of Aliphatic Rings of a Molecular: 0
Number of Aromatic Rings of a Molecular: 2
Topological Polar Suface Area: 119.05
Druglikeness: Excellent

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	RNA-dependent RNA polymerase	+RNA & +Mg	-8.77	QHD43415.1	Pocket6	SARS-CoV-2	PDB	12
2	1-phosphatidylinositol 3-phosphate 5-kinase		-7.95	Q9Y2I7	Pocket2	human	PDB	36
3	Anoctamin-6	Monomer	-7.77	Q4KMQ2	Pocket5	human	Swiss-model	26
4	Anoctamin-6	Dimer	-7.75	Q4KMQ2	Pocket7	human	Swiss-model	11
5	Dihydroorotate dehydrogenase		-7.66	Q02127	Pocket1	human	PDB	47
6	Spike protein	Open	-7.56	QHD43416.1	Pocket11	SARS-CoV-2	PDB	15
7	cGMP-specific 3',5'-cyclic phosphodiesterase		-7.48	O76074	Pocket1	human	PDB	46
8	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-7.42	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	39
9	RNA-dependent RNA polymerase	Only Nsp12 & MD	-7.17	P0DTD1	Pocket3	SARS-CoV-2	Molecular Dynamics	26
10	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-7.16	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	34
11	Complement Component 5	Monomer	-7.1	P01031	Pocket1	human	PDB	35
12	Complement Component 5	Dimer	-7.02	P01031	Pocket1	human	PDB	33
13	Spike protein	Closed	-7.02	QHD43416.1	Pocket17	SARS-CoV-2	PDB	21
14	RAC-alpha serine/threonine-protein kinase		-6.99	P31749	Pocket1	human	PDB	49
15	Sigma-1 receptor		-6.97	Q99720	Pocket2	human	PDB	57
16	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-6.96	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	18
17	Eukaryotic initiation factor 4A-I		-6.93	P60842	Pocket3	human	PDB	28
18	Non-structural protein 4		-6.89	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	42
19	Elongation factor 1-alpha 1		-6.89	P68104	Pocket1	human	PDB	34
20	Furin		-6.88	P09958	Pocket1	human	PDB	26
21	ORF1ab 5325-5925 Helicase	Dimer	-6.77	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	34
22	Non-structural protein 2		-6.77	QHD43415.1	Pocket3	SARS-CoV-2	Robetta	49
23	Complement Component 3		-6.76	P01024	Pocket15	human	PDB	11
24	Nucleocapsid phosphoprotein	N terminal & Tetramer	-6.73	QHD43423.2	Pocket2	SARS-CoV-2	PDB	40
25	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-6.71	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	32
26	Papain-like proteinase	Trimer	-6.61	QHD43415.1	Pocket3	SARS-CoV-2	PDB	39
27	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-6.61	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	31
28	3C-like proteinase	MD	-6.6	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	19
29	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-6.59	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	51
30	ADP ribose phosphatase	Dimer	-6.59	QHD43415.1	Pocket2	SARS-CoV-2	PDB	55
31	ADP ribose phosphatase	Monomer	-6.58	QHD43415.1	Pocket1	SARS-CoV-2	PDB	55
32	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-6.56	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	35
33	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-6.56	P53779	Pocket1	human	PDB	43
34	Envelope protein	Pentamer	-6.46	P0DTC4	Pocket1	SARS-CoV-2	PDB	50
35	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-6.44	P45983	Pocket1	human	Swiss-model	47
36	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-6.42	P45984	Pocket1	human	Swiss-model	57
37	Plasminogen activator inhibitor 1	Monomer	-6.41	P05121	Pocket2	human	PDB	22
38	Transmembrane protease serine 2		-6.4	O15393	Pocket4	human	Robetta	22
39	3C-like proteinase	Dimer	-6.4	QHD43415.1	Pocket1	SARS-CoV-2	PDB	37
40	Caveolin-2		-6.38	P51636	Pocket1	human	Robetta	48
41	Spike protein	Closed	-6.38	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	35
42	Uridylate-specific endoribonuclease	Dimer	-6.35	QHD43415.1	Pocket2	SARS-CoV-2	PDB	50
43	Calnexin	+Ca	-6.34	P27823	Pocket4	human		29
44	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-6.33	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	34
45	Uridylate-specific endoribonuclease	Monomer	-6.32	QHD43415.1	Pocket1	SARS-CoV-2	PDB	52
46	Non-structural protein 7 + Non-structural protein 8	Complex	-6.31	P0DTC1	Pocket1	SARS-CoV-2	PDB	31
47	3C-like proteinase	Monomer	-6.31	QHD43415.1	Pocket2	SARS-CoV-2	PDB	35
48	RAC-gamma serine/threonine-protein kinase		-6.29	Q9Y243	Pocket1	human	PDB	19
49	Nucleocapsid phosphoprotein	C terminal & Dimer	-6.28	P0DTC9	Pocket1	SARS-CoV-2	PDB	34
50	Angiotensin converting enzyme 2		-6.28	P59594	Pocket1	human	PDB	43
51	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-6.27	P78536	Pocket1	human		47
52	Heat shock protein 90		-6.25	P07900	Pocket3	human	PDB	40
53	RNA-dependent RNA polymerase		-6.25	QHD43415.1	Pocket3	SARS-CoV-2	PDB	31
54	2'-O-Methyltransferase		-6.25	P0DTD1	Pocket8	SARS-CoV-2	PDB	23
55	Nonstructural protein NS8	Dimer	-6.25	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	50
56	3C-like proteinase	MD	-6.23	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	19
57	3C-like proteinase	MD	-6.19	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	35
58	Disintegrin and metalloproteinase domain-containing protein 17		-6.16	P78536	Pocket1	human	Swiss-model	51
59	Calnexin		-6.14	P27824	Pocket4	human	Swiss-model	43
60	Glycogen synthase kinase-3 beta		-6.1	P49841	Pocket1	human	PDB	49
61	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-6.1	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	31
62	RAC-beta serine/threonine-protein kinase		-6.09	P31751	Pocket1	human	PDB	55
63	Cyclophilin A		-6.08	P62937	Pocket1	human	PDB	42
64	Nucleocapsid phosphoprotein	N terminal	-6.06	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	52
65	Non-structural protein 6		-6.04	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	46
66	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-6.02	/	Pocket1	human	PDB	53
67	3C-like proteinase	MD	-5.97	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	36
68	Nucleocapsid phosphoprotein	N terminal & Monomer	-5.89	QHD43423.2	Pocket1	SARS-CoV-2	PDB	26
69	Spike protein S2 subunit		-5.89	/	Pocket2	SARS-CoV-2	PDB	41
70	Spike protein	Open	-5.89	QHD43416.1	Pocket11	SARS-CoV-2	Swiss-model	18
71	Tyrosine-protein kinase ABL2		-5.89	P42684	Pocket1	human	PDB	67
72	Heterogeneous nuclear ribonucleoprotein A1		-5.87	P09651	Pocket2	human	PDB	62
73	Papain-like protease	Monomer	-5.87	QHD43415.1	Pocket1	SARS-CoV-2	PDB	31
74	Nucleocapsid phosphoprotein	C terminal & Monomer	-5.86	P0DTC9	Pocket2	SARS-CoV-2	PDB	31
75	Tyrosine-protein kinase receptor UFO		-5.82	P30530	Pocket1	human	PDB	44
76	Spike protein-heptad repeat 1		-5.82	QHD43416.1	Pocket8	SARS-CoV-2	Swiss-model	10
77	AP2-associated protein kinase 1		-5.8	Q2M2I8	Pocket1	human	PDB	47
78	Nonstructural protein NS8	Monomer	-5.76	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	26
79	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-5.74	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	51
80	Basigin		-5.7	P35613	Pocket1	human	PDB	22
81	Non-structural protein 10		-5.7	P0DTC1	Pocket1	SARS-CoV-2	PDB	47
82	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-5.65	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	18
83	Cathepsin L		-5.65	P07711	Pocket2	human	PDB	46
84	Guanylate kinase		-5.64	Q16774	Pocket3	human	PDB	10
85	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-5.52	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	31
86	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-5.41	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	29
87	C type lectin domain family 4 member M		-5.39	Q9H2X3	Pocket2	human	PDB	21
88	Non-structural protein 9	Dimer	-5.35	QHD43415.1	Pocket3	SARS-CoV-2	PDB	49
89	ORF7a protein		-5.31	P0DTC7	Pocket1	SARS-CoV-2	PDB	33
90	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-5.2	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	60
91	ORF7a protein		-5.19	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	23
92	Nucleocapsid phosphoprotein	C terminal	-5.1	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	67
93	Envelope protein	Pentamer	-5.08	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	71
94	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-5.05	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	49
95	Non-structural protein 9	Monomer	-4.83	QHD43415.1	Pocket1	SARS-CoV-2	PDB	68
96	Envelope protein	Monomer	-4.57	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	42
97	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-4.26	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	67

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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