D3Targets-2019-nCoV

D3Docking

Job Title:title_210924165552

Job File:yanHUAHEIWUⅥ.sdf

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

Molecular Descriptors:Molecular Weight: 592.17
Lipid-Water partition: 2.68
Number of Hydrogen Bond Acceptors: 10
Number of Hydrogen Bond Donors: 0
Number of Rotatable Bonds: 11
Number of Heavy Atoms: 40
Number of Aliphatic Rings of a Molecular: 3
Number of Aromatic Rings of a Molecular: 0
Topological Polar Suface Area: 131.5
Druglikeness: Maybe bad

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	RNA-dependent RNA polymerase	+RNA & +Mg	-9.94	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
2	1-phosphatidylinositol 3-phosphate 5-kinase		-9.68	Q9Y2I7	Pocket2	human	PDB	9
3	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-9.18	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	9
4	Non-structural protein 4		-9.06	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	6
5	ADP ribose phosphatase	Monomer	-8.93	QHD43415.1	Pocket1	SARS-CoV-2	PDB	6
6	Eukaryotic initiation factor 4A-I		-8.87	P60842	Pocket2	human	PDB	9
7	Spike protein	Open	-8.85	QHD43416.1	Pocket2	SARS-CoV-2	PDB	4
8	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-8.82	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	8
9	Caveolin-2		-8.79	P51636	Pocket1	human	Robetta	11
10	Complement Component 5	Dimer	-8.77	P01031	Pocket1	human	PDB	6
11	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-8.72	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
12	Uridylate-specific endoribonuclease	Dimer	-8.72	QHD43415.1	Pocket2	SARS-CoV-2	PDB	3
13	Elongation factor 1-alpha 1		-8.68	P68104	Pocket3	human	PDB	3
14	ADP ribose phosphatase	Dimer	-8.64	QHD43415.1	Pocket2	SARS-CoV-2	PDB	9
15	Nucleocapsid phosphoprotein	N terminal	-8.64	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	11
16	Envelope protein	Pentamer	-8.63	P0DTC4	Pocket1	SARS-CoV-2	PDB	8
17	Dihydroorotate dehydrogenase		-8.6	Q02127	Pocket1	human	PDB	28
18	RNA-dependent RNA polymerase		-8.56	QHD43415.1	Pocket4	SARS-CoV-2	PDB	3
19	ORF1ab 5325-5925 Helicase	Dimer	-8.54	QHD43415.1	Pocket5	SARS-CoV-2	Swiss-model	9
20	Glycogen synthase kinase-3 beta		-8.53	P49841	Pocket1	human	PDB	7
21	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-8.52	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	8
22	Papain-like proteinase	Trimer	-8.51	QHD43415.1	Pocket1	SARS-CoV-2	PDB	7
23	Anoctamin-6	Monomer	-8.48	Q4KMQ2	Pocket7	human	Swiss-model	13
24	3C-like proteinase	Dimer	-8.43	QHD43415.1	Pocket1	SARS-CoV-2	PDB	6
25	Non-structural protein 2		-8.41	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	12
26	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-8.41	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	6
27	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-8.41	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	6
28	Uridylate-specific endoribonuclease	Monomer	-8.4	QHD43415.1	Pocket1	SARS-CoV-2	PDB	8
29	cGMP-specific 3',5'-cyclic phosphodiesterase		-8.37	O76074	Pocket1	human	PDB	33
30	Angiotensin converting enzyme 2		-8.34	P59594	Pocket1	human	PDB	5
31	RNA-dependent RNA polymerase	Only Nsp12 & MD	-8.32	P0DTD1	Pocket4	SARS-CoV-2	Molecular Dynamics	2
32	Complement Component 5	Monomer	-8.25	P01031	Pocket1	human	PDB	13
33	Spike protein	Closed	-8.24	QHD43416.1	Pocket1	SARS-CoV-2	PDB	9
34	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-8.2	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
35	Transmembrane protease serine 2		-8.17	O15393	Pocket1	human	Robetta	8
36	Sigma-1 receptor		-8.14	Q99720	Pocket2	human	PDB	35
37	Anoctamin-6	Dimer	-8.14	Q4KMQ2	Pocket5	human	Swiss-model	8
38	Tyrosine-protein kinase ABL2		-8.12	P42684	Pocket1	human	PDB	17
39	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-8.12	P45983	Pocket1	human	Swiss-model	19
40	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-8.12	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	19
41	Nucleocapsid phosphoprotein	C terminal & Monomer	-8.06	P0DTC9	Pocket1	SARS-CoV-2	PDB	15
42	Furin		-7.97	P09958	Pocket1	human	PDB	9
43	Heterogeneous nuclear ribonucleoprotein A1		-7.95	P09651	Pocket1	human	PDB	15
44	3C-like proteinase	MD	-7.92	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	7
45	Nucleocapsid phosphoprotein	C terminal	-7.9	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	6
46	2'-O-Methyltransferase		-7.82	P0DTD1	Pocket1	SARS-CoV-2	PDB	7
47	Non-structural protein 6		-7.79	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	8
48	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-7.78	/	Pocket1	human	PDB	10
49	Complement Component 3		-7.75	P01024	Pocket1	human	PDB	7
50	Nucleocapsid phosphoprotein	N terminal & Tetramer	-7.74	QHD43423.2	Pocket1	SARS-CoV-2	PDB	18
51	Plasminogen activator inhibitor 1	Monomer	-7.74	P05121	Pocket3	human	PDB	5
52	Envelope protein	Pentamer	-7.73	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	14
53	AP2-associated protein kinase 1		-7.72	Q2M2I8	Pocket1	human	PDB	9
54	RAC-alpha serine/threonine-protein kinase		-7.65	P31749	Pocket1	human	PDB	40
55	Tyrosine-protein kinase receptor UFO		-7.64	P30530	Pocket1	human	PDB	7
56	Spike protein	Open	-7.63	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	21
57	Non-structural protein 7 + Non-structural protein 8	Complex	-7.61	P0DTC1	Pocket1	SARS-CoV-2	PDB	4
58	RAC-beta serine/threonine-protein kinase		-7.58	P31751	Pocket1	human	PDB	21
59	3C-like proteinase	MD	-7.57	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	5
60	Nonstructural protein NS8	Dimer	-7.56	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	19
61	Heat shock protein 90		-7.56	P07900	Pocket3	human	PDB	11
62	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-7.53	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	4
63	3C-like proteinase	MD	-7.45	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	6
64	3C-like proteinase	Monomer	-7.35	QHD43415.1	Pocket1	SARS-CoV-2	PDB	5
65	Spike protein	Closed	-7.33	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	13
66	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-7.32	P45984	Pocket1	human	Swiss-model	34
67	Spike protein S2 subunit		-7.31	/	Pocket1	SARS-CoV-2	PDB	11
68	Guanylate kinase		-7.31	Q16774	Pocket1	human	PDB	4
69	Nucleocapsid phosphoprotein	C terminal & Dimer	-7.14	P0DTC9	Pocket2	SARS-CoV-2	PDB	5
70	3C-like proteinase	MD	-7.12	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	12
71	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-7	P78536	Pocket1	human		32
72	Non-structural protein 9	Dimer	-6.94	QHD43415.1	Pocket3	SARS-CoV-2	PDB	6
73	Disintegrin and metalloproteinase domain-containing protein 17		-6.91	P78536	Pocket1	human	Swiss-model	30
74	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-6.9	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	2
75	Cathepsin L		-6.89	P07711	Pocket2	human	PDB	12
76	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-6.85	P53779	Pocket1	human	PDB	32
77	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-6.84	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	12
78	Nucleocapsid phosphoprotein	N terminal & Monomer	-6.83	QHD43423.2	Pocket1	SARS-CoV-2	PDB	6
79	Spike protein-heptad repeat 1		-6.83	QHD43416.1	Pocket2	SARS-CoV-2	Swiss-model	5
80	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-6.77	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	8
81	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-6.75	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	16
82	Calnexin		-6.69	P27824	Pocket1	human	Swiss-model	5
83	Cyclophilin A		-6.68	P62937	Pocket1	human	PDB	17
84	Non-structural protein 9	Monomer	-6.66	QHD43415.1	Pocket1	SARS-CoV-2	PDB	10
85	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-6.62	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	15
86	Nonstructural protein NS8	Monomer	-6.62	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	12
87	Calnexin	+Ca	-6.55	P27823	Pocket4	human		21
88	RAC-gamma serine/threonine-protein kinase		-6.52	Q9Y243	Pocket1	human	PDB	16
89	Non-structural protein 10		-6.45	P0DTC1	Pocket1	SARS-CoV-2	PDB	26
90	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-6.45	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	11
91	C type lectin domain family 4 member M		-6.3	Q9H2X3	Pocket1	human	PDB	6
92	Envelope protein	Monomer	-6.17	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	5
93	Papain-like protease	Monomer	-6.12	QHD43415.1	Pocket1	SARS-CoV-2	PDB	19
94	ORF7a protein		-6.04	P0DTC7	Pocket1	SARS-CoV-2	PDB	13
95	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-5.87	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	21
96	Basigin		-5.79	P35613	Pocket1	human	PDB	18
97	ORF7a protein		-5.38	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	17

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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