D3Targets-2019-nCoV

D3Docking

Job Title:title_210924163126

Job File:HUAHEWUⅣ.sdf

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

Molecular Descriptors:Molecular Weight: 468.12
Lipid-Water partition: 1.48
Number of Hydrogen Bond Acceptors: 8
Number of Hydrogen Bond Donors: 2
Number of Rotatable Bonds: 6
Number of Heavy Atoms: 30
Number of Aliphatic Rings of a Molecular: 3
Number of Aromatic Rings of a Molecular: 0
Topological Polar Suface Area: 119.36
Druglikeness: Excellent

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	Caveolin-2		-10.29	P51636	Pocket1	human	Robetta	1
2	RAC-alpha serine/threonine-protein kinase		-9.83	P31749	Pocket1	human	PDB	9
3	RNA-dependent RNA polymerase	+RNA & +Mg	-9.73	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
4	Dihydroorotate dehydrogenase		-9.56	Q02127	Pocket2	human	PDB	1
5	cGMP-specific 3',5'-cyclic phosphodiesterase		-9.56	O76074	Pocket1	human	PDB	19
6	Anoctamin-6	Monomer	-9.46	Q4KMQ2	Pocket5	human	Swiss-model	4
7	Sigma-1 receptor		-9.44	Q99720	Pocket2	human	PDB	10
8	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-9.41	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
9	Spike protein	Open	-9.35	QHD43416.1	Pocket2	SARS-CoV-2	PDB	4
10	Spike protein	Closed	-9.35	QHD43416.1	Pocket2	SARS-CoV-2	PDB	3
11	1-phosphatidylinositol 3-phosphate 5-kinase		-9.32	Q9Y2I7	Pocket2	human	PDB	13
12	Non-structural protein 2		-9.3	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	4
13	Nonstructural protein NS8	Dimer	-9.21	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	2
14	3C-like proteinase	Dimer	-9.19	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
15	ADP ribose phosphatase	Monomer	-9.01	QHD43415.1	Pocket1	SARS-CoV-2	PDB	6
16	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-8.94	P45983	Pocket1	human	Swiss-model	5
17	ADP ribose phosphatase	Dimer	-8.89	QHD43415.1	Pocket2	SARS-CoV-2	PDB	6
18	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-8.82	P45984	Pocket1	human	Swiss-model	7
19	Anoctamin-6	Dimer	-8.79	Q4KMQ2	Pocket10	human	Swiss-model	2
20	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-8.79	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	3
21	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-8.79	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	3
22	RNA-dependent RNA polymerase		-8.75	QHD43415.1	Pocket4	SARS-CoV-2	PDB	3
23	Papain-like proteinase	Trimer	-8.73	QHD43415.1	Pocket1	SARS-CoV-2	PDB	4
24	Nucleocapsid phosphoprotein	N terminal	-8.73	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	8
25	Heterogeneous nuclear ribonucleoprotein A1		-8.67	P09651	Pocket1	human	PDB	6
26	Eukaryotic initiation factor 4A-I		-8.65	P60842	Pocket2	human	PDB	9
27	Transmembrane protease serine 2		-8.65	O15393	Pocket1	human	Robetta	3
28	Complement Component 5	Monomer	-8.61	P01031	Pocket1	human	PDB	8
29	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-8.6	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
30	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-8.58	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	14
31	Furin		-8.57	P09958	Pocket1	human	PDB	3
32	Non-structural protein 4		-8.55	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	9
33	Spike protein	Closed	-8.52	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	3
34	Complement Component 5	Dimer	-8.5	P01031	Pocket1	human	PDB	6
35	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-8.5	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	10
36	Envelope protein	Pentamer	-8.5	P0DTC4	Pocket1	SARS-CoV-2	PDB	8
37	RAC-beta serine/threonine-protein kinase		-8.44	P31751	Pocket1	human	PDB	5
38	Uridylate-specific endoribonuclease	Dimer	-8.43	QHD43415.1	Pocket3	SARS-CoV-2	PDB	7
39	Nucleocapsid phosphoprotein	N terminal & Tetramer	-8.42	QHD43423.2	Pocket2	SARS-CoV-2	PDB	5
40	ORF1ab 5325-5925 Helicase	Dimer	-8.41	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
41	Nucleocapsid phosphoprotein	C terminal & Monomer	-8.34	P0DTC9	Pocket1	SARS-CoV-2	PDB	10
42	Uridylate-specific endoribonuclease	Monomer	-8.32	QHD43415.1	Pocket1	SARS-CoV-2	PDB	9
43	AP2-associated protein kinase 1		-8.28	Q2M2I8	Pocket8	human	PDB	2
44	Non-structural protein 7 + Non-structural protein 8	Complex	-8.27	P0DTC1	Pocket1	SARS-CoV-2	PDB	3
45	Spike protein S2 subunit		-8.26	/	Pocket1	SARS-CoV-2	PDB	4
46	Heat shock protein 90		-8.23	P07900	Pocket3	human	PDB	3
47	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-8.2	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
48	RNA-dependent RNA polymerase	Only Nsp12 & MD	-8.18	P0DTD1	Pocket4	SARS-CoV-2	Molecular Dynamics	2
49	Elongation factor 1-alpha 1		-8.12	P68104	Pocket3	human	PDB	10
50	3C-like proteinase	Monomer	-8.09	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
51	Envelope protein	Pentamer	-8.08	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	11
52	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-8.06	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	17
53	Glycogen synthase kinase-3 beta		-8.03	P49841	Pocket1	human	PDB	12
54	Complement Component 3		-7.96	P01024	Pocket1	human	PDB	6
55	3C-like proteinase	MD	-7.96	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
56	2'-O-Methyltransferase		-7.95	P0DTD1	Pocket1	SARS-CoV-2	PDB	5
57	Plasminogen activator inhibitor 1	Monomer	-7.94	P05121	Pocket2	human	PDB	2
58	3C-like proteinase	MD	-7.81	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
59	Spike protein	Open	-7.79	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	5
60	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-7.79	/	Pocket1	human	PDB	10
61	Tyrosine-protein kinase ABL2		-7.79	P42684	Pocket1	human	PDB	25
62	3C-like proteinase	MD	-7.76	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
63	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-7.72	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	9
64	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-7.67	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	2
65	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-7.64	P78536	Pocket1	human		14
66	Disintegrin and metalloproteinase domain-containing protein 17		-7.58	P78536	Pocket1	human	Swiss-model	13
67	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-7.57	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
68	Tyrosine-protein kinase receptor UFO		-7.53	P30530	Pocket1	human	PDB	10
69	Papain-like protease	Monomer	-7.52	QHD43415.1	Pocket5	SARS-CoV-2	PDB	5
70	Angiotensin converting enzyme 2		-7.51	P59594	Pocket1	human	PDB	15
71	Nonstructural protein NS8	Monomer	-7.5	A0A6C0N6C6	Pocket2	SARS-CoV-2	PDB	7
72	Nucleocapsid phosphoprotein	C terminal	-7.45	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	13
73	Cathepsin L		-7.45	P07711	Pocket2	human	PDB	5
74	Non-structural protein 6		-7.4	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	16
75	Cyclophilin A		-7.29	P62937	Pocket1	human	PDB	7
76	Nucleocapsid phosphoprotein	C terminal & Dimer	-7.23	P0DTC9	Pocket3	SARS-CoV-2	PDB	5
77	3C-like proteinase	MD	-7.23	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	13
78	RAC-gamma serine/threonine-protein kinase		-7.1	Q9Y243	Pocket1	human	PDB	9
79	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-7.08	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	1
80	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-7.08	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	8
81	Non-structural protein 10		-7.06	P0DTC1	Pocket1	SARS-CoV-2	PDB	11
82	Guanylate kinase		-7.05	Q16774	Pocket1	human	PDB	4
83	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-6.97	P53779	Pocket1	human	PDB	31
84	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-6.95	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	9
85	Calnexin		-6.9	P27824	Pocket5	human	Swiss-model	4
86	Calnexin	+Ca	-6.9	P27823	Pocket5	human		2
87	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-6.86	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	2
88	Basigin		-6.84	P35613	Pocket2	human	PDB	4
89	Nucleocapsid phosphoprotein	N terminal & Monomer	-6.81	QHD43423.2	Pocket1	SARS-CoV-2	PDB	7
90	Non-structural protein 9	Dimer	-6.74	QHD43415.1	Pocket2	SARS-CoV-2	PDB	17
91	ORF7a protein		-6.63	P0DTC7	Pocket1	SARS-CoV-2	PDB	3
92	Spike protein-heptad repeat 1		-6.58	QHD43416.1	Pocket2	SARS-CoV-2	Swiss-model	9
93	Non-structural protein 9	Monomer	-6.54	QHD43415.1	Pocket1	SARS-CoV-2	PDB	13
94	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-6.4	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	11
95	C type lectin domain family 4 member M		-6.25	Q9H2X3	Pocket1	human	PDB	6
96	Envelope protein	Monomer	-6.14	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	5
97	ORF7a protein		-5.78	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	10

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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