D3Targets-2019-nCoV

D3Docking

Job Title:title_210924163009

Job File:HUAHEWUⅢ.sdf

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

Molecular Descriptors:Molecular Weight: 586.03
Lipid-Water partition: 0.85
Number of Hydrogen Bond Acceptors: 11
Number of Hydrogen Bond Donors: 1
Number of Rotatable Bonds: 9
Number of Heavy Atoms: 35
Number of Aliphatic Rings of a Molecular: 3
Number of Aromatic Rings of a Molecular: 0
Topological Polar Suface Area: 151.73
Druglikeness: Maybe bad

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	Eukaryotic initiation factor 4A-I		-10.16	P60842	Pocket2	human	PDB	1
2	Anoctamin-6	Monomer	-10.13	Q4KMQ2	Pocket5	human	Swiss-model	2
3	Anoctamin-6	Dimer	-10.12	Q4KMQ2	Pocket3	human	Swiss-model	1
4	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-9.59	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
5	cGMP-specific 3',5'-cyclic phosphodiesterase		-9.49	O76074	Pocket1	human	PDB	19
6	RAC-alpha serine/threonine-protein kinase		-9.38	P31749	Pocket1	human	PDB	11
7	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-9.27	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	7
8	Spike protein	Closed	-9.15	QHD43416.1	Pocket2	SARS-CoV-2	PDB	3
9	Spike protein	Open	-9.06	QHD43416.1	Pocket2	SARS-CoV-2	PDB	4
10	Transmembrane protease serine 2		-8.91	O15393	Pocket1	human	Robetta	2
11	1-phosphatidylinositol 3-phosphate 5-kinase		-8.88	Q9Y2I7	Pocket1	human	PDB	4
12	Complement Component 3		-8.85	P01024	Pocket4	human	PDB	1
13	Nucleocapsid phosphoprotein	N terminal	-8.83	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	8
14	RNA-dependent RNA polymerase	+RNA & +Mg	-8.74	QHD43415.1	Pocket1	SARS-CoV-2	PDB	4
15	Non-structural protein 2		-8.74	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	7
16	Caveolin-2		-8.71	P51636	Pocket1	human	Robetta	13
17	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-8.68	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	9
18	Furin		-8.68	P09958	Pocket1	human	PDB	2
19	Non-structural protein 4		-8.6	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	9
20	Complement Component 5	Dimer	-8.6	P01031	Pocket1	human	PDB	6
21	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-8.59	/	Pocket1	human	PDB	4
22	Angiotensin converting enzyme 2		-8.52	P59594	Pocket1	human	PDB	3
23	Complement Component 5	Monomer	-8.5	P01031	Pocket1	human	PDB	8
24	3C-like proteinase	Dimer	-8.5	QHD43415.1	Pocket1	SARS-CoV-2	PDB	6
25	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-8.47	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
26	Elongation factor 1-alpha 1		-8.46	P68104	Pocket2	human	PDB	2
27	RNA-dependent RNA polymerase	Only Nsp12 & MD	-8.46	P0DTD1	Pocket2	SARS-CoV-2	Molecular Dynamics	3
28	Glycogen synthase kinase-3 beta		-8.46	P49841	Pocket1	human	PDB	8
29	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-8.45	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
30	RNA-dependent RNA polymerase		-8.41	QHD43415.1	Pocket4	SARS-CoV-2	PDB	3
31	ORF1ab 5325-5925 Helicase	Dimer	-8.3	QHD43415.1	Pocket5	SARS-CoV-2	Swiss-model	10
32	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-8.23	P45983	Pocket1	human	Swiss-model	19
33	Heterogeneous nuclear ribonucleoprotein A1		-8.18	P09651	Pocket1	human	PDB	11
34	Nucleocapsid phosphoprotein	C terminal & Monomer	-8.16	P0DTC9	Pocket1	SARS-CoV-2	PDB	14
35	Nonstructural protein NS8	Dimer	-8.15	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	7
36	RAC-beta serine/threonine-protein kinase		-8.15	P31751	Pocket1	human	PDB	9
37	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-8.13	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	7
38	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-8.1	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	14
39	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-8.1	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
40	3C-like proteinase	MD	-8.07	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
41	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-8.05	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	17
42	Tyrosine-protein kinase ABL2		-8	P42684	Pocket1	human	PDB	19
43	3C-like proteinase	Monomer	-7.99	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
44	Plasminogen activator inhibitor 1	Monomer	-7.93	P05121	Pocket2	human	PDB	2
45	Spike protein S2 subunit		-7.93	/	Pocket1	SARS-CoV-2	PDB	5
46	Nucleocapsid phosphoprotein	C terminal & Dimer	-7.89	P0DTC9	Pocket1	SARS-CoV-2	PDB	3
47	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-7.86	P78536	Pocket1	human		10
48	Nucleocapsid phosphoprotein	N terminal & Tetramer	-7.85	QHD43423.2	Pocket2	SARS-CoV-2	PDB	10
49	Heat shock protein 90		-7.79	P07900	Pocket3	human	PDB	9
50	Papain-like proteinase	Trimer	-7.74	QHD43415.1	Pocket1	SARS-CoV-2	PDB	14
51	Uridylate-specific endoribonuclease	Monomer	-7.72	QHD43415.1	Pocket2	SARS-CoV-2	PDB	3
52	Spike protein	Open	-7.71	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	19
53	2'-O-Methyltransferase		-7.67	P0DTD1	Pocket1	SARS-CoV-2	PDB	8
54	Uridylate-specific endoribonuclease	Dimer	-7.61	QHD43415.1	Pocket5	SARS-CoV-2	PDB	3
55	Dihydroorotate dehydrogenase		-7.6	Q02127	Pocket2	human	PDB	28
56	Tyrosine-protein kinase receptor UFO		-7.59	P30530	Pocket1	human	PDB	7
57	Spike protein	Closed	-7.59	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	11
58	3C-like proteinase	MD	-7.57	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	5
59	Disintegrin and metalloproteinase domain-containing protein 17		-7.54	P78536	Pocket1	human	Swiss-model	15
60	Non-structural protein 6		-7.51	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	16
61	ADP ribose phosphatase	Monomer	-7.5	QHD43415.1	Pocket1	SARS-CoV-2	PDB	30
62	Envelope protein	Pentamer	-7.46	P0DTC4	Pocket1	SARS-CoV-2	PDB	26
63	AP2-associated protein kinase 1		-7.43	Q2M2I8	Pocket1	human	PDB	15
64	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-7.41	P45984	Pocket1	human	Swiss-model	32
65	Sigma-1 receptor		-7.41	Q99720	Pocket1	human	PDB	3
66	Non-structural protein 7 + Non-structural protein 8	Complex	-7.41	P0DTC1	Pocket3	SARS-CoV-2	PDB	7
67	ADP ribose phosphatase	Dimer	-7.3	QHD43415.1	Pocket2	SARS-CoV-2	PDB	36
68	3C-like proteinase	MD	-7.29	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	13
69	Non-structural protein 10		-7.27	P0DTC1	Pocket1	SARS-CoV-2	PDB	10
70	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-7.27	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	7
71	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-7.27	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	3
72	3C-like proteinase	MD	-7.2	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	11
73	Papain-like protease	Monomer	-7.19	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
74	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-7.17	P53779	Pocket1	human	PDB	28
75	Cathepsin L		-7.15	P07711	Pocket2	human	PDB	6
76	Envelope protein	Pentamer	-7.04	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	25
77	Guanylate kinase		-7.01	Q16774	Pocket1	human	PDB	5
78	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-6.98	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	9
79	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-6.96	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	1
80	Non-structural protein 9	Dimer	-6.96	QHD43415.1	Pocket1	SARS-CoV-2	PDB	6
81	Nucleocapsid phosphoprotein	C terminal	-6.96	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	23
82	Non-structural protein 9	Monomer	-6.92	QHD43415.1	Pocket3	SARS-CoV-2	PDB	1
83	Nonstructural protein NS8	Monomer	-6.8	A0A6C0N6C6	Pocket3	SARS-CoV-2	PDB	6
84	Spike protein-heptad repeat 1		-6.67	QHD43416.1	Pocket5	SARS-CoV-2	Swiss-model	7
85	Calnexin		-6.61	P27824	Pocket1	human	Swiss-model	5
86	RAC-gamma serine/threonine-protein kinase		-6.6	Q9Y243	Pocket1	human	PDB	14
87	Nucleocapsid phosphoprotein	N terminal & Monomer	-6.54	QHD43423.2	Pocket2	SARS-CoV-2	PDB	2
88	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-6.48	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	24
89	C type lectin domain family 4 member M		-6.47	Q9H2X3	Pocket1	human	PDB	4
90	Cyclophilin A		-6.45	P62937	Pocket1	human	PDB	27
91	Calnexin	+Ca	-6.32	P27823	Pocket2	human		5
92	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-6.29	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	5
93	ORF7a protein		-6.06	P0DTC7	Pocket1	SARS-CoV-2	PDB	13
94	Envelope protein	Monomer	-6.06	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	7
95	Basigin		-6.04	P35613	Pocket1	human	PDB	10
96	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-5.91	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	20
97	ORF7a protein		-5.06	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	33

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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