D3Targets-2019-nCoV

D3Docking

Job Title:title_210926-5C-DT

Job File:5C.mol2

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

Molecular Descriptors:Molecular Weight: 410.23
Lipid-Water partition: 4.06
Number of Hydrogen Bond Acceptors: 7
Number of Hydrogen Bond Donors: 0
Number of Rotatable Bonds: 7
Number of Heavy Atoms: 29
Number of Aliphatic Rings of a Molecular: 1
Number of Aromatic Rings of a Molecular: 0
Topological Polar Suface Area: 88.13
Druglikeness: Excellent

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	cGMP-specific 3',5'-cyclic phosphodiesterase		-8.85	O76074	Pocket1	human	PDB	24
2	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-8.75	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	11
3	Dihydroorotate dehydrogenase		-8.7	Q02127	Pocket1	human	PDB	27
4	Caveolin-2		-8.01	P51636	Pocket1	human	Robetta	23
5	1-phosphatidylinositol 3-phosphate 5-kinase		-7.96	Q9Y2I7	Pocket2	human	PDB	36
6	ORF1ab 5325-5925 Helicase	Dimer	-7.84	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	19
7	RAC-alpha serine/threonine-protein kinase		-7.82	P31749	Pocket1	human	PDB	39
8	RNA-dependent RNA polymerase	+RNA & +Mg	-7.8	QHD43415.1	Pocket1	SARS-CoV-2	PDB	25
9	Spike protein	Open	-7.79	QHD43416.1	Pocket8	SARS-CoV-2	PDB	11
10	Anoctamin-6	Monomer	-7.72	Q4KMQ2	Pocket7	human	Swiss-model	24
11	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-7.64	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	29
12	Anoctamin-6	Dimer	-7.61	Q4KMQ2	Pocket2	human	Swiss-model	13
13	ADP ribose phosphatase	Monomer	-7.57	QHD43415.1	Pocket1	SARS-CoV-2	PDB	28
14	ADP ribose phosphatase	Dimer	-7.54	QHD43415.1	Pocket2	SARS-CoV-2	PDB	29
15	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-7.52	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	26
16	3C-like proteinase	Dimer	-7.51	QHD43415.1	Pocket1	SARS-CoV-2	PDB	18
17	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-7.47	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	9
18	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-7.47	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	6
19	Spike protein	Closed	-7.45	QHD43416.1	Pocket2	SARS-CoV-2	PDB	27
20	Sigma-1 receptor		-7.44	Q99720	Pocket2	human	PDB	47
21	Non-structural protein 6		-7.41	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	16
22	Nucleocapsid phosphoprotein	N terminal	-7.38	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	25
23	Non-structural protein 2		-7.38	QHD43415.1	Pocket4	SARS-CoV-2	Robetta	35
24	RAC-beta serine/threonine-protein kinase		-7.37	P31751	Pocket1	human	PDB	27
25	Spike protein S2 subunit		-7.33	/	Pocket1	SARS-CoV-2	PDB	11
26	Transmembrane protease serine 2		-7.32	O15393	Pocket2	human	Robetta	20
27	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-7.31	P45984	Pocket1	human	Swiss-model	34
28	RNA-dependent RNA polymerase	Only Nsp12 & MD	-7.26	P0DTD1	Pocket2	SARS-CoV-2	Molecular Dynamics	20
29	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-7.23	QHD43415.1	Pocket5	SARS-CoV-2	Swiss-model	19
30	Spike protein	Open	-7.22	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	28
31	Papain-like proteinase	Trimer	-7.21	QHD43415.1	Pocket1	SARS-CoV-2	PDB	21
32	Nucleocapsid phosphoprotein	N terminal & Tetramer	-7.19	QHD43423.2	Pocket1	SARS-CoV-2	PDB	28
33	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-7.18	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	33
34	Elongation factor 1-alpha 1		-7.09	P68104	Pocket3	human	PDB	22
35	Nonstructural protein NS8	Dimer	-7.04	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	29
36	Non-structural protein 4		-7.03	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	37
37	Complement Component 5	Monomer	-6.98	P01031	Pocket1	human	PDB	38
38	Angiotensin converting enzyme 2		-6.97	P59594	Pocket1	human	PDB	25
39	Envelope protein	Pentamer	-6.96	P0DTC4	Pocket1	SARS-CoV-2	PDB	38
40	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-6.95	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	33
41	Nucleocapsid phosphoprotein	C terminal & Monomer	-6.93	P0DTC9	Pocket1	SARS-CoV-2	PDB	28
42	Complement Component 5	Dimer	-6.93	P01031	Pocket1	human	PDB	34
43	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-6.87	P45983	Pocket1	human	Swiss-model	40
44	Envelope protein	Pentamer	-6.8	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	27
45	RNA-dependent RNA polymerase		-6.8	QHD43415.1	Pocket19	SARS-CoV-2	PDB	14
46	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-6.78	P53779	Pocket1	human	PDB	36
47	Uridylate-specific endoribonuclease	Monomer	-6.77	QHD43415.1	Pocket1	SARS-CoV-2	PDB	35
48	Heat shock protein 90		-6.75	P07900	Pocket3	human	PDB	25
49	Uridylate-specific endoribonuclease	Dimer	-6.75	QHD43415.1	Pocket2	SARS-CoV-2	PDB	38
50	Eukaryotic initiation factor 4A-I		-6.73	P60842	Pocket2	human	PDB	48
51	3C-like proteinase	MD	-6.65	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	28
52	Spike protein	Closed	-6.57	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	31
53	Nucleocapsid phosphoprotein	C terminal & Dimer	-6.54	P0DTC9	Pocket1	SARS-CoV-2	PDB	25
54	Disintegrin and metalloproteinase domain-containing protein 17		-6.52	P78536	Pocket1	human	Swiss-model	42
55	2'-O-Methyltransferase		-6.51	P0DTD1	Pocket7	SARS-CoV-2	PDB	14
56	Non-structural protein 7 + Non-structural protein 8	Complex	-6.49	P0DTC1	Pocket1	SARS-CoV-2	PDB	25
57	Tyrosine-protein kinase receptor UFO		-6.49	P30530	Pocket1	human	PDB	25
58	Glycogen synthase kinase-3 beta		-6.46	P49841	Pocket1	human	PDB	42
59	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-6.43	/	Pocket1	human	PDB	40
60	3C-like proteinase	MD	-6.4	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	26
61	3C-like proteinase	MD	-6.38	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	26
62	Nucleocapsid phosphoprotein	C terminal	-6.36	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	32
63	AP2-associated protein kinase 1		-6.33	Q2M2I8	Pocket1	human	PDB	35
64	Non-structural protein 10		-6.32	P0DTC1	Pocket1	SARS-CoV-2	PDB	30
65	3C-like proteinase	Monomer	-6.32	QHD43415.1	Pocket1	SARS-CoV-2	PDB	22
66	Heterogeneous nuclear ribonucleoprotein A1		-6.3	P09651	Pocket1	human	PDB	52
67	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-6.3	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	22
68	Non-structural protein 9	Dimer	-6.3	QHD43415.1	Pocket2	SARS-CoV-2	PDB	22
69	Calnexin		-6.3	P27824	Pocket4	human	Swiss-model	37
70	Tyrosine-protein kinase ABL2		-6.29	P42684	Pocket1	human	PDB	61
71	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-6.21	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	36
72	Plasminogen activator inhibitor 1	Monomer	-6.2	P05121	Pocket3	human	PDB	28
73	Complement Component 3		-6.2	P01024	Pocket4	human	PDB	33
74	Furin		-6.15	P09958	Pocket2	human	PDB	16
75	Non-structural protein 9	Monomer	-6.14	QHD43415.1	Pocket1	SARS-CoV-2	PDB	23
76	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-6.13	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	43
77	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-6.11	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	32
78	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-6.09	P78536	Pocket2	human		26
79	Calnexin	+Ca	-6.07	P27823	Pocket4	human		40
80	Nucleocapsid phosphoprotein	N terminal & Monomer	-6.04	QHD43423.2	Pocket1	SARS-CoV-2	PDB	24
81	Papain-like protease	Monomer	-6.03	QHD43415.1	Pocket5	SARS-CoV-2	PDB	38
82	Spike protein-heptad repeat 1		-6.02	QHD43416.1	Pocket9	SARS-CoV-2	Swiss-model	23
83	RAC-gamma serine/threonine-protein kinase		-6.01	Q9Y243	Pocket1	human	PDB	27
84	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-5.96	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	32
85	3C-like proteinase	MD	-5.96	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	27
86	Nonstructural protein NS8	Monomer	-5.79	A0A6C0N6C6	Pocket3	SARS-CoV-2	PDB	26
87	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-5.79	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	27
88	Cathepsin L		-5.68	P07711	Pocket1	human	PDB	34
89	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-5.66	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	16
90	Guanylate kinase		-5.66	Q16774	Pocket2	human	PDB	18
91	Cyclophilin A		-5.64	P62937	Pocket1	human	PDB	56
92	Basigin		-5.49	P35613	Pocket1	human	PDB	30
93	Envelope protein	Monomer	-5.48	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	21
94	C type lectin domain family 4 member M		-5.25	Q9H2X3	Pocket1	human	PDB	35
95	ORF7a protein		-5.17	P0DTC7	Pocket1	SARS-CoV-2	PDB	34
96	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-4.94	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	43
97	ORF7a protein		-4.63	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	52

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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