D3Targets-2019-nCoV

D3Docking

Job Title:ZSN50-22

Job File:ZSN50-22.mol2

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

Molecular Descriptors:Molecular Weight: 222.1
Lipid-Water partition: 2.03
Number of Hydrogen Bond Acceptors: 6
Number of Hydrogen Bond Donors: 2
Number of Rotatable Bonds: 9
Number of Heavy Atoms: 14
Number of Aliphatic Rings of a Molecular: 0
Number of Aromatic Rings of a Molecular: 0
Topological Polar Suface Area: 74.9
Druglikeness: Excellent

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	1-phosphatidylinositol 3-phosphate 5-kinase		-6.5	Q9Y2I7	Pocket3	human	PDB	68
2	Anoctamin-6	Dimer	-5.92	Q4KMQ2	Pocket6	human	Swiss-model	62
3	RNA-dependent RNA polymerase	Only Nsp12 & MD	-5.91	P0DTD1	Pocket10	SARS-CoV-2	Molecular Dynamics	47
4	RNA-dependent RNA polymerase	+RNA & +Mg	-5.91	QHD43415.1	Pocket6	SARS-CoV-2	PDB	81
5	Anoctamin-6	Monomer	-5.88	Q4KMQ2	Pocket6	human	Swiss-model	64
6	Complement Component 3		-5.87	P01024	Pocket15	human	PDB	40
7	Eukaryotic initiation factor 4A-I		-5.75	P60842	Pocket3	human	PDB	64
8	Dihydroorotate dehydrogenase		-5.71	Q02127	Pocket1	human	PDB	82
9	ADP ribose phosphatase	Monomer	-5.71	QHD43415.1	Pocket1	SARS-CoV-2	PDB	75
10	cGMP-specific 3',5'-cyclic phosphodiesterase		-5.69	O76074	Pocket1	human	PDB	80
11	Spike protein	Open	-5.69	QHD43416.1	Pocket5	SARS-CoV-2	Swiss-model	52
12	Endoplasmic reticulum chaperone BiP	Dimer	-5.63	P11021	Pocket2	human	PDB	1
13	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-5.53	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	66
14	Spike protein	Open	-5.53	QHD43416.1	Pocket11	SARS-CoV-2	PDB	73
15	Uridylate-specific endoribonuclease	Dimer	-5.51	QHD43415.1	Pocket10	SARS-CoV-2	PDB	13
16	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-5.48	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	79
17	ORF1ab 5325-5925 Helicase	Dimer	-5.43	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	49
18	Bromodomain-containing protein 2	Dimer	-5.41	P25440	Pocket1	human	PDB	1
19	ADP ribose phosphatase	Dimer	-5.41	QHD43415.1	Pocket2	SARS-CoV-2	PDB	81
20	2'-O-Methyltransferase		-5.41	P0DTD1	Pocket1	SARS-CoV-2	PDB	65
21	Cyclophilin A		-5.39	P62937	Pocket1	human	PDB	67
22	Complement Component 5	Monomer	-5.37	P01031	Pocket5	human	PDB	57
23	Endoplasmic reticulum chaperone BiP	Monomer	-5.34	P11021	Pocket1	human	PDB	1
24	Nonstructural protein NS8	Dimer	-5.26	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	72
25	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-5.22	QHD43415.1	Pocket5	SARS-CoV-2	Swiss-model	40
26	Complement Component 5	Dimer	-5.22	P01031	Pocket42	human	PDB	26
27	Non-structural protein 7 + Non-structural protein 8	Complex	-5.2	P0DTC1	Pocket7	SARS-CoV-2	PDB	32
28	Non-structural protein 2		-5.19	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	82
29	Elongation factor 1-alpha 1		-5.18	P68104	Pocket3	human	PDB	77
30	Sigma-1 receptor		-5.17	Q99720	Pocket2	human	PDB	84
31	RNA-dependent RNA polymerase		-5.17	QHD43415.1	Pocket2	SARS-CoV-2	PDB	60
32	Spike protein	Closed	-5.16	QHD43416.1	Pocket23	SARS-CoV-2	PDB	64
33	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-5.15	P45984	Pocket1	human	Swiss-model	81
34	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-5.14	QHD43415.1	Pocket5	SARS-CoV-2	Swiss-model	73
35	RAC-alpha serine/threonine-protein kinase		-5.11	P31749	Pocket1	human	PDB	83
36	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-5.11	P78536	Pocket3	human		22
37	Nucleocapsid phosphoprotein	N terminal & Tetramer	-5.07	QHD43423.2	Pocket2	SARS-CoV-2	PDB	83
38	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-5.07	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	69
39	Heat shock protein 90		-5.04	P07900	Pocket3	human	PDB	76
40	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-4.97	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model	69
41	Disintegrin and metalloproteinase domain-containing protein 17		-4.96	P78536	Pocket3	human	Swiss-model	24
42	Plasminogen activator inhibitor 1	Monomer	-4.96	P05121	Pocket7	human	PDB	67
43	Spike protein-heptad repeat 1		-4.95	QHD43416.1	Pocket8	SARS-CoV-2	Swiss-model	24
44	Spike protein	Closed	-4.93	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	75
45	AP2-associated protein kinase 1		-4.91	Q2M2I8	Pocket8	human	PDB	68
46	Uridylate-specific endoribonuclease	Monomer	-4.9	QHD43415.1	Pocket5	SARS-CoV-2	PDB	67
47	Tyrosine-protein kinase ABL2		-4.89	P42684	Pocket2	human	PDB	77
48	Papain-like protease	Monomer	-4.89	QHD43415.1	Pocket7	SARS-CoV-2	PDB	57
49	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-4.87	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	84
50	Papain-like proteinase	Trimer	-4.86	QHD43415.1	Pocket5	SARS-CoV-2	PDB	56
51	3C-like proteinase	Dimer	-4.85	QHD43415.1	Pocket6	SARS-CoV-2	PDB	58
52	Angiotensin converting enzyme 2		-4.83	P59594	Pocket5	human	PDB	33
53	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-4.78	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	85
54	Citrate lyase subunit beta-like protein, mitochondrial		-4.77	Q8N0X4	Pocket2	human	PDB	1
55	Glycogen synthase kinase-3 beta		-4.74	P49841	Pocket2	human	PDB	70
56	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-4.74	P53779	Pocket1	human	PDB	81
57	3C-like proteinase	MD	-4.71	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	71
58	Calnexin		-4.7	P27824	Pocket4	human	Swiss-model	82
59	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-4.7	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	81
60	Non-structural protein 6		-4.69	QHD43415.1	Pocket6	SARS-CoV-2	Robetta	53
61	3C-like proteinase	Monomer	-4.69	QHD43415.1	Pocket2	SARS-CoV-2	PDB	79
62	Calnexin	+Ca	-4.67	P27823	Pocket4	human		80
63	Non-structural protein 9	Dimer	-4.67	QHD43415.1	Pocket4	SARS-CoV-2	PDB	70
64	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-4.61	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	65
65	Cathepsin L		-4.59	P07711	Pocket1	human	PDB	77
66	Nucleocapsid phosphoprotein	N terminal & Monomer	-4.59	QHD43423.2	Pocket1	SARS-CoV-2	PDB	73
67	Nucleocapsid phosphoprotein	C terminal & Dimer	-4.59	P0DTC9	Pocket3	SARS-CoV-2	PDB	72
68	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-4.56	P45983	Pocket11	human	Swiss-model	46
69	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-4.55	/	Pocket7	human	PDB	67
70	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-4.53	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	82
71	Nonstructural protein NS8	Monomer	-4.53	A0A6C0N6C6	Pocket2	SARS-CoV-2	PDB	81
72	3C-like proteinase	MD	-4.53	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	63
73	C type lectin domain family 4 member M		-4.52	Q9H2X3	Pocket1	human	PDB	61
74	3C-like proteinase	MD	-4.52	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	82
75	RAC-beta serine/threonine-protein kinase		-4.46	P31751	Pocket1	human	PDB	89
76	Furin		-4.44	P09958	Pocket3	human	PDB	85
77	Spike protein S2 subunit		-4.4	/	Pocket2	SARS-CoV-2	PDB	82
78	3C-like proteinase	MD	-4.4	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	75
79	Non-structural protein 4		-4.36	QHD43415.1	Pocket7	SARS-CoV-2	Robetta	76
80	Cathepsin L		-4.35	P07711	Pocket4	human	PDB	1
81	Guanylate kinase		-4.35	Q16774	Pocket2	human	PDB	67
82	Envelope protein	Pentamer	-4.34	P0DTC4	Pocket1	SARS-CoV-2	PDB	82
83	Heterogeneous nuclear ribonucleoprotein A1		-4.3	P09651	Pocket1	human	PDB	86
84	Transmembrane protease serine 2		-4.3	O15393	Pocket8	human	Robetta	85
85	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-4.29	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	78
86	Nucleocapsid phosphoprotein	C terminal & Monomer	-4.2	P0DTC9	Pocket2	SARS-CoV-2	PDB	79
87	Caveolin-2		-4.19	P51636	Pocket1	human	Robetta	89
88	ORF7a protein		-4.13	P0DTC7	Pocket1	SARS-CoV-2	PDB	74
89	Basigin		-4.04	P35613	Pocket1	human	PDB	84
90	Bromodomain-containing protein 2	Monomer	-4.04	P25440	Pocket1	human	PDB	1
91	Tyrosine-protein kinase receptor UFO		-4.04	P30530	Pocket2	human	PDB	85
92	RAC-gamma serine/threonine-protein kinase		-4.01	Q9Y243	Pocket1	human	PDB	90
93	Non-structural protein 10		-3.96	P0DTC1	Pocket1	SARS-CoV-2	PDB	87
94	Nucleocapsid phosphoprotein	N terminal	-3.94	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	87
95	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-3.67	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	86
96	Non-structural protein 9	Monomer	-3.62	QHD43415.1	Pocket1	SARS-CoV-2	PDB	93
97	ORF7a protein		-3.56	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	93
98	Envelope protein	Pentamer	-3.56	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	90
99	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-3.46	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	85
100	Envelope protein	Monomer	-3.28	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	87
101	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-3.22	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	94
102	Nucleocapsid phosphoprotein	C terminal	-3.19	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	94
103	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-3.16	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	87

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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