D3Targets-2019-nCoV

D3Docking

Job Title:title_210924173821

Job File:cuanHAHEWUⅧ.sdf

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

Molecular Descriptors:Molecular Weight: 570.19
Lipid-Water partition: 3.14
Number of Hydrogen Bond Acceptors: 9
Number of Hydrogen Bond Donors: 1
Number of Rotatable Bonds: 11
Number of Heavy Atoms: 39
Number of Aliphatic Rings of a Molecular: 3
Number of Aromatic Rings of a Molecular: 0
Topological Polar Suface Area: 142.5
Druglikeness: Maybe bad

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	RAC-alpha serine/threonine-protein kinase		-9.97	P31749	Pocket1	human	PDB	8
2	RNA-dependent RNA polymerase	+RNA & +Mg	-9.39	QHD43415.1	Pocket1	SARS-CoV-2	PDB	3
3	Elongation factor 1-alpha 1		-9.16	P68104	Pocket3	human	PDB	2
4	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-9.1	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	5
5	cGMP-specific 3',5'-cyclic phosphodiesterase		-9.08	O76074	Pocket1	human	PDB	22
6	Nucleocapsid phosphoprotein	N terminal	-9.01	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	8
7	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-8.94	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	11
8	Envelope protein	Pentamer	-8.9	P0DTC4	Pocket1	SARS-CoV-2	PDB	8
9	Anoctamin-6	Dimer	-8.89	Q4KMQ2	Pocket1	human	Swiss-model	7
10	Anoctamin-6	Monomer	-8.88	Q4KMQ2	Pocket2	human	Swiss-model	6
11	Caveolin-2		-8.88	P51636	Pocket1	human	Robetta	11
12	3C-like proteinase	Dimer	-8.7	QHD43415.1	Pocket1	SARS-CoV-2	PDB	3
13	Spike protein	Open	-8.7	QHD43416.1	Pocket2	SARS-CoV-2	PDB	6
14	Non-structural protein 4		-8.69	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	7
15	Transmembrane protease serine 2		-8.65	O15393	Pocket1	human	Robetta	3
16	Spike protein	Closed	-8.63	QHD43416.1	Pocket1	SARS-CoV-2	PDB	5
17	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-8.45	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
18	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-8.39	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	12
19	Furin		-8.39	P09958	Pocket1	human	PDB	3
20	ADP ribose phosphatase	Dimer	-8.38	QHD43415.1	Pocket2	SARS-CoV-2	PDB	12
21	Uridylate-specific endoribonuclease	Dimer	-8.34	QHD43415.1	Pocket2	SARS-CoV-2	PDB	9
22	Dihydroorotate dehydrogenase		-8.33	Q02127	Pocket1	human	PDB	32
23	Nucleocapsid phosphoprotein	C terminal & Monomer	-8.3	P0DTC9	Pocket1	SARS-CoV-2	PDB	10
24	Uridylate-specific endoribonuclease	Monomer	-8.29	QHD43415.1	Pocket1	SARS-CoV-2	PDB	9
25	Complement Component 5	Monomer	-8.25	P01031	Pocket1	human	PDB	13
26	Tyrosine-protein kinase ABL2		-8.21	P42684	Pocket1	human	PDB	17
27	1-phosphatidylinositol 3-phosphate 5-kinase		-8.19	Q9Y2I7	Pocket3	human	PDB	27
28	Papain-like proteinase	Trimer	-8.18	QHD43415.1	Pocket1	SARS-CoV-2	PDB	11
29	RNA-dependent RNA polymerase		-8.16	QHD43415.1	Pocket4	SARS-CoV-2	PDB	3
30	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-8.14	P45983	Pocket1	human	Swiss-model	19
31	Complement Component 5	Dimer	-8.1	P01031	Pocket1	human	PDB	10
32	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-8.1	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
33	Sigma-1 receptor		-8.05	Q99720	Pocket2	human	PDB	35
34	ADP ribose phosphatase	Monomer	-8.05	QHD43415.1	Pocket1	SARS-CoV-2	PDB	18
35	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-8.04	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	5
36	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-8.04	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	3
37	Angiotensin converting enzyme 2		-8.04	P59594	Pocket1	human	PDB	9
38	Complement Component 3		-8.02	P01024	Pocket1	human	PDB	6
39	ORF1ab 5325-5925 Helicase	Dimer	-7.98	QHD43415.1	Pocket10	SARS-CoV-2	Swiss-model	2
40	Nucleocapsid phosphoprotein	N terminal & Tetramer	-7.98	QHD43423.2	Pocket1	SARS-CoV-2	PDB	14
41	RAC-beta serine/threonine-protein kinase		-7.97	P31751	Pocket1	human	PDB	12
42	Heterogeneous nuclear ribonucleoprotein A1		-7.93	P09651	Pocket1	human	PDB	15
43	RNA-dependent RNA polymerase	Only Nsp12 & MD	-7.91	P0DTD1	Pocket4	SARS-CoV-2	Molecular Dynamics	3
44	Non-structural protein 2		-7.89	QHD43415.1	Pocket3	SARS-CoV-2	Robetta	20
45	Non-structural protein 7 + Non-structural protein 8	Complex	-7.87	P0DTC1	Pocket1	SARS-CoV-2	PDB	3
46	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-7.86	P53779	Pocket1	human	PDB	17
47	Nucleocapsid phosphoprotein	C terminal	-7.84	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	6
48	Nonstructural protein NS8	Dimer	-7.84	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	12
49	3C-like proteinase	MD	-7.82	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	9
50	Glycogen synthase kinase-3 beta		-7.81	P49841	Pocket1	human	PDB	15
51	Tyrosine-protein kinase receptor UFO		-7.77	P30530	Pocket1	human	PDB	7
52	Eukaryotic initiation factor 4A-I		-7.75	P60842	Pocket1	human	PDB	4
53	Spike protein	Closed	-7.73	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	10
54	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-7.68	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	22
55	Plasminogen activator inhibitor 1	Monomer	-7.6	P05121	Pocket3	human	PDB	5
56	AP2-associated protein kinase 1		-7.59	Q2M2I8	Pocket5	human	PDB	2
57	2'-O-Methyltransferase		-7.56	P0DTD1	Pocket1	SARS-CoV-2	PDB	8
58	Spike protein S2 subunit		-7.5	/	Pocket1	SARS-CoV-2	PDB	9
59	3C-like proteinase	MD	-7.45	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	2
60	Heat shock protein 90		-7.44	P07900	Pocket3	human	PDB	16
61	Spike protein	Open	-7.43	QHD43416.1	Pocket5	SARS-CoV-2	Swiss-model	8
62	Non-structural protein 6		-7.39	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	17
63	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-7.38	/	Pocket1	human	PDB	19
64	Nucleocapsid phosphoprotein	N terminal & Monomer	-7.31	QHD43423.2	Pocket1	SARS-CoV-2	PDB	3
65	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-7.29	P78536	Pocket2	human		4
66	Nucleocapsid phosphoprotein	C terminal & Dimer	-7.28	P0DTC9	Pocket3	SARS-CoV-2	PDB	5
67	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-7.22	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	18
68	3C-like proteinase	Monomer	-7.18	QHD43415.1	Pocket1	SARS-CoV-2	PDB	7
69	Disintegrin and metalloproteinase domain-containing protein 17		-7.16	P78536	Pocket2	human	Swiss-model	4
70	3C-like proteinase	MD	-7.14	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	4
71	Calnexin		-7.13	P27824	Pocket4	human	Swiss-model	9
72	Non-structural protein 9	Dimer	-7.09	QHD43415.1	Pocket1	SARS-CoV-2	PDB	5
73	Calnexin	+Ca	-7.02	P27823	Pocket4	human		9
74	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-7.02	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	4
75	Cyclophilin A		-7.02	P62937	Pocket1	human	PDB	7
76	Envelope protein	Pentamer	-7.02	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	25
77	3C-like proteinase	MD	-7.01	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	14
78	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-6.95	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	7
79	Nonstructural protein NS8	Monomer	-6.87	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	8
80	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-6.87	P45984	Pocket1	human	Swiss-model	41
81	Non-structural protein 10		-6.82	P0DTC1	Pocket1	SARS-CoV-2	PDB	19
82	Cathepsin L		-6.75	P07711	Pocket2	human	PDB	17
83	Papain-like protease	Monomer	-6.74	QHD43415.1	Pocket1	SARS-CoV-2	PDB	10
84	Guanylate kinase		-6.66	Q16774	Pocket1	human	PDB	10
85	Spike protein-heptad repeat 1		-6.66	QHD43416.1	Pocket3	SARS-CoV-2	Swiss-model	15
86	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-6.66	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	18
87	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-6.61	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	21
88	RAC-gamma serine/threonine-protein kinase		-6.53	Q9Y243	Pocket4	human	PDB	1
89	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-6.51	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	17
90	Basigin		-6.47	P35613	Pocket1	human	PDB	3
91	Non-structural protein 9	Monomer	-6.36	QHD43415.1	Pocket1	SARS-CoV-2	PDB	16
92	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-6.23	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	13
93	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-6.13	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	6
94	Envelope protein	Monomer	-5.97	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	8
95	C type lectin domain family 4 member M		-5.94	Q9H2X3	Pocket1	human	PDB	16
96	ORF7a protein		-5.93	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	6
97	ORF7a protein		-5.51	P0DTC7	Pocket1	SARS-CoV-2	PDB	25

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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