D3Targets-2019-nCoV

D3Docking

Job Title:ZSN50-21

Job File:ZSN50-21.mol2

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

Molecular Descriptors:Molecular Weight: 236.07
Lipid-Water partition: 2.2
Number of Hydrogen Bond Acceptors: 6
Number of Hydrogen Bond Donors: 1
Number of Rotatable Bonds: 8
Number of Heavy Atoms: 14
Number of Aliphatic Rings of a Molecular: 1
Number of Aromatic Rings of a Molecular: 0
Topological Polar Suface Area: 54.67
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	-6.76	QHD43415.1	Pocket6	SARS-CoV-2	PDB	67
2	1-phosphatidylinositol 3-phosphate 5-kinase		-6.31	Q9Y2I7	Pocket2	human	PDB	71
3	Endoplasmic reticulum chaperone BiP	Monomer	-5.89	P11021	Pocket1	human	PDB	1
4	Dihydroorotate dehydrogenase		-5.88	Q02127	Pocket1	human	PDB	82
5	Anoctamin-6	Monomer	-5.88	Q4KMQ2	Pocket6	human	Swiss-model	64
6	Spike protein	Open	-5.82	QHD43416.1	Pocket5	SARS-CoV-2	Swiss-model	47
7	Endoplasmic reticulum chaperone BiP	Dimer	-5.74	P11021	Pocket2	human	PDB	1
8	RNA-dependent RNA polymerase	Only Nsp12 & MD	-5.72	P0DTD1	Pocket3	SARS-CoV-2	Molecular Dynamics	71
9	Anoctamin-6	Dimer	-5.7	Q4KMQ2	Pocket7	human	Swiss-model	76
10	cGMP-specific 3',5'-cyclic phosphodiesterase		-5.65	O76074	Pocket1	human	PDB	80
11	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-5.63	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	80
12	Spike protein	Closed	-5.42	QHD43416.1	Pocket17	SARS-CoV-2	PDB	68
13	RAC-alpha serine/threonine-protein kinase		-5.36	P31749	Pocket1	human	PDB	80
14	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-5.27	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	83
15	Bromodomain-containing protein 2	Dimer	-5.26	P25440	Pocket1	human	PDB	1
16	Complement Component 5	Monomer	-5.26	P01031	Pocket5	human	PDB	61
17	Complement Component 3		-5.24	P01024	Pocket8	human	PDB	80
18	Spike protein	Open	-5.22	QHD43416.1	Pocket7	SARS-CoV-2	PDB	79
19	Heat shock protein 90		-5.22	P07900	Pocket3	human	PDB	73
20	Nucleocapsid phosphoprotein	N terminal & Tetramer	-5.2	QHD43423.2	Pocket2	SARS-CoV-2	PDB	82
21	2'-O-Methyltransferase		-5.2	P0DTD1	Pocket1	SARS-CoV-2	PDB	70
22	Eukaryotic initiation factor 4A-I		-5.14	P60842	Pocket4	human	PDB	72
23	Sigma-1 receptor		-5.11	Q99720	Pocket2	human	PDB	84
24	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-5.11	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	76
25	ADP ribose phosphatase	Dimer	-5.09	QHD43415.1	Pocket2	SARS-CoV-2	PDB	83
26	Non-structural protein 2		-5.08	QHD43415.1	Pocket4	SARS-CoV-2	Robetta	78
27	RNA-dependent RNA polymerase		-5.07	QHD43415.1	Pocket4	SARS-CoV-2	PDB	65
28	Complement Component 5	Dimer	-5.06	P01031	Pocket15	human	PDB	67
29	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-5.02	P45984	Pocket1	human	Swiss-model	81
30	Elongation factor 1-alpha 1		-5.01	P68104	Pocket3	human	PDB	79
31	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-4.98	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	82
32	Cyclophilin A		-4.96	P62937	Pocket1	human	PDB	81
33	Heterogeneous nuclear ribonucleoprotein A1		-4.96	P09651	Pocket1	human	PDB	82
34	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-4.94	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	76
35	Plasminogen activator inhibitor 1	Monomer	-4.94	P05121	Pocket7	human	PDB	67
36	Calnexin		-4.93	P27824	Pocket4	human	Swiss-model	79
37	Caveolin-2		-4.93	P51636	Pocket1	human	Robetta	77
38	ADP ribose phosphatase	Monomer	-4.92	QHD43415.1	Pocket1	SARS-CoV-2	PDB	86
39	Nonstructural protein NS8	Dimer	-4.9	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	81
40	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-4.88	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	82
41	3C-like proteinase	MD	-4.87	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	76
42	RAC-beta serine/threonine-protein kinase		-4.86	P31751	Pocket1	human	PDB	84
43	ORF1ab 5325-5925 Helicase	Dimer	-4.86	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	69
44	Nucleocapsid phosphoprotein	C terminal & Dimer	-4.85	P0DTC9	Pocket1	SARS-CoV-2	PDB	77
45	Tyrosine-protein kinase ABL2		-4.84	P42684	Pocket1	human	PDB	82
46	Papain-like proteinase	Trimer	-4.84	QHD43415.1	Pocket1	SARS-CoV-2	PDB	82
47	Non-structural protein 6		-4.83	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	79
48	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-4.82	P45983	Pocket1	human	Swiss-model	82
49	3C-like proteinase	Dimer	-4.8	QHD43415.1	Pocket1	SARS-CoV-2	PDB	80
50	Glycogen synthase kinase-3 beta		-4.78	P49841	Pocket8	human	PDB	70
51	Uridylate-specific endoribonuclease	Dimer	-4.77	QHD43415.1	Pocket11	SARS-CoV-2	PDB	54
52	Bromodomain-containing protein 2	Monomer	-4.77	P25440	Pocket1	human	PDB	1
53	Angiotensin converting enzyme 2		-4.75	P59594	Pocket1	human	PDB	82
54	Transmembrane protease serine 2		-4.73	O15393	Pocket1	human	Robetta	87
55	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-4.71	P78536	Pocket1	human		85
56	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-4.7	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model	75
57	Non-structural protein 4		-4.69	QHD43415.1	Pocket6	SARS-CoV-2	Robetta	68
58	Furin		-4.67	P09958	Pocket1	human	PDB	90
59	Cathepsin L		-4.66	P07711	Pocket1	human	PDB	74
60	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-4.66	P53779	Pocket1	human	PDB	82
61	C type lectin domain family 4 member M		-4.66	Q9H2X3	Pocket1	human	PDB	55
62	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-4.65	/	Pocket5	human	PDB	76
63	Uridylate-specific endoribonuclease	Monomer	-4.65	QHD43415.1	Pocket1	SARS-CoV-2	PDB	88
64	Nucleocapsid phosphoprotein	N terminal	-4.64	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	80
65	3C-like proteinase	Monomer	-4.64	QHD43415.1	Pocket2	SARS-CoV-2	PDB	80
66	Citrate lyase subunit beta-like protein, mitochondrial		-4.64	Q8N0X4	Pocket3	human	PDB	1
67	Papain-like protease	Monomer	-4.56	QHD43415.1	Pocket1	SARS-CoV-2	PDB	73
68	Non-structural protein 7 + Non-structural protein 8	Complex	-4.56	P0DTC1	Pocket7	SARS-CoV-2	PDB	54
69	3C-like proteinase	MD	-4.53	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	73
70	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-4.53	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	83
71	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-4.52	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	84
72	Nucleocapsid phosphoprotein	C terminal & Monomer	-4.5	P0DTC9	Pocket2	SARS-CoV-2	PDB	71
73	3C-like proteinase	MD	-4.49	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	86
74	Calnexin	+Ca	-4.48	P27823	Pocket4	human		85
75	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-4.47	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model	83
76	AP2-associated protein kinase 1		-4.46	Q2M2I8	Pocket3	human	PDB	78
77	3C-like proteinase	MD	-4.44	QHD43415.1	Pocket7	SARS-CoV-2	Swiss-model	71
78	Nonstructural protein NS8	Monomer	-4.42	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	72
79	Spike protein S2 subunit		-4.39	/	Pocket1	SARS-CoV-2	PDB	87
80	Disintegrin and metalloproteinase domain-containing protein 17		-4.39	P78536	Pocket1	human	Swiss-model	88
81	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-4.37	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	68
82	Envelope protein	Pentamer	-4.35	P0DTC4	Pocket1	SARS-CoV-2	PDB	82
83	Spike protein	Closed	-4.32	QHD43416.1	Pocket7	SARS-CoV-2	Swiss-model	77
84	Nucleocapsid phosphoprotein	N terminal & Monomer	-4.28	QHD43423.2	Pocket2	SARS-CoV-2	PDB	57
85	Cathepsin L		-4.26	P07711	Pocket6	human	PDB	1
86	Envelope protein	Pentamer	-4.26	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	83
87	Tyrosine-protein kinase receptor UFO		-4.19	P30530	Pocket2	human	PDB	82
88	RAC-gamma serine/threonine-protein kinase		-4.17	Q9Y243	Pocket5	human	PDB	78
89	Non-structural protein 9	Dimer	-4.17	QHD43415.1	Pocket4	SARS-CoV-2	PDB	85
90	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-4.16	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	81
91	Non-structural protein 10		-4.07	P0DTC1	Pocket1	SARS-CoV-2	PDB	86
92	Guanylate kinase		-4.04	Q16774	Pocket3	human	PDB	74
93	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-4.01	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	80
94	Spike protein-heptad repeat 1		-4	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	80
95	Non-structural protein 9	Monomer	-4	QHD43415.1	Pocket1	SARS-CoV-2	PDB	86
96	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-3.94	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	72
97	Basigin		-3.84	P35613	Pocket1	human	PDB	90
98	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-3.79	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	81
99	Nucleocapsid phosphoprotein	C terminal	-3.76	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	86
100	Envelope protein	Monomer	-3.66	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	82
101	ORF7a protein		-3.21	P0DTC7	Pocket1	SARS-CoV-2	PDB	94
102	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-3.13	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	89
103	ORF7a protein		-3.12	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	95

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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