D3Targets-2019-nCoV

D3Docking

Job Title:title_080

Job File:080.sdf

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

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

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	RAC-alpha serine/threonine-protein kinase		-13.49	P31749	Pocket1	human	PDB	1
2	1-phosphatidylinositol 3-phosphate 5-kinase		-12	Q9Y2I7	Pocket2	human	PDB	1
3	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-11.91	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
4	Papain-like proteinase	Trimer	-11.43	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
5	Elongation factor 1-alpha 1		-11.28	P68104	Pocket1	human	PDB	1
6	Dihydroorotate dehydrogenase		-11.24	Q02127	Pocket1	human	PDB	2
7	ADP ribose phosphatase	Monomer	-11.07	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
8	ADP ribose phosphatase	Dimer	-11.06	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
9	Heterogeneous nuclear ribonucleoprotein A1		-11.04	P09651	Pocket2	human	PDB	1
10	3C-like proteinase	Dimer	-10.98	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
11	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-10.92	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
12	Non-structural protein 2		-10.87	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	1
13	Non-structural protein 4		-10.77	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	1
14	Caveolin-2		-10.71	P51636	Pocket1	human	Robetta	1
15	Spike protein	Closed	-10.7	QHD43416.1	Pocket1	SARS-CoV-2	PDB	1
16	Transmembrane protease serine 2		-10.65	O15393	Pocket1	human	Robetta	1
17	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-10.61	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
18	RNA-dependent RNA polymerase	+RNA & +Mg	-10.6	QHD43415.1	Pocket6	SARS-CoV-2	PDB	2
19	Anoctamin-6	Dimer	-10.58	Q4KMQ2	Pocket5	human	Swiss-model	1
20	Anoctamin-6	Monomer	-10.57	Q4KMQ2	Pocket1	human	Swiss-model	1
21	Envelope protein	Pentamer	-10.54	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	1
22	Uridylate-specific endoribonuclease	Dimer	-10.46	QHD43415.1	Pocket3	SARS-CoV-2	PDB	1
23	Glycogen synthase kinase-3 beta		-10.46	P49841	Pocket1	human	PDB	1
24	Complement Component 5	Dimer	-10.44	P01031	Pocket3	human	PDB	1
25	Complement Component 5	Monomer	-10.41	P01031	Pocket3	human	PDB	1
26	Spike protein S2 subunit		-10.34	/	Pocket1	SARS-CoV-2	PDB	1
27	Furin		-10.17	P09958	Pocket1	human	PDB	1
28	Nucleocapsid phosphoprotein	C terminal & Monomer	-10.16	P0DTC9	Pocket1	SARS-CoV-2	PDB	1
29	Heat shock protein 90		-10.15	P07900	Pocket3	human	PDB	1
30	AP2-associated protein kinase 1		-10.13	Q2M2I8	Pocket1	human	PDB	1
31	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-10.13	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
32	Angiotensin converting enzyme 2		-10.06	P59594	Pocket1	human	PDB	1
33	Tyrosine-protein kinase ABL2		-10.03	P42684	Pocket1	human	PDB	1
34	Uridylate-specific endoribonuclease	Monomer	-10.02	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
35	ORF1ab 5325-5925 Helicase	Dimer	-9.95	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
36	Nonstructural protein NS8	Dimer	-9.95	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	2
37	Complement Component 3		-9.94	P01024	Pocket1	human	PDB	1
38	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-9.94	P78536	Pocket1	human		1
39	RNA-dependent RNA polymerase		-9.93	QHD43415.1	Pocket3	SARS-CoV-2	PDB	1
40	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-9.9	/	Pocket1	human	PDB	1
41	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-9.89	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	2
42	Spike protein	Open	-9.88	QHD43416.1	Pocket2	SARS-CoV-2	PDB	4
43	Sigma-1 receptor		-9.87	Q99720	Pocket1	human	PDB	1
44	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-9.85	P45983	Pocket1	human	Swiss-model	1
45	Disintegrin and metalloproteinase domain-containing protein 17		-9.82	P78536	Pocket1	human	Swiss-model	1
46	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-9.82	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	2
47	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-9.82	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	2
48	2'-O-Methyltransferase		-9.62	P0DTD1	Pocket1	SARS-CoV-2	PDB	1
49	Nucleocapsid phosphoprotein	N terminal & Tetramer	-9.57	QHD43423.2	Pocket1	SARS-CoV-2	PDB	1
50	Spike protein	Open	-9.56	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	1
51	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-9.53	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	1
52	Eukaryotic initiation factor 4A-I		-9.53	P60842	Pocket2	human	PDB	4
53	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-9.45	P53779	Pocket1	human	PDB	3
54	Non-structural protein 6		-9.4	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	1
55	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-9.38	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	1
56	Nucleocapsid phosphoprotein	C terminal	-9.38	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	1
57	3C-like proteinase	MD	-9.34	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
58	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-9.25	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
59	Tyrosine-protein kinase receptor UFO		-9.21	P30530	Pocket1	human	PDB	1
60	RAC-beta serine/threonine-protein kinase		-9.17	P31751	Pocket1	human	PDB	3
61	Nucleocapsid phosphoprotein	C terminal & Dimer	-9.09	P0DTC9	Pocket2	SARS-CoV-2	PDB	1
62	Spike protein	Closed	-9.08	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	2
63	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-9.05	P45984	Pocket1	human	Swiss-model	5
64	RNA-dependent RNA polymerase	Only Nsp12 & MD	-9.03	P0DTD1	Pocket4	SARS-CoV-2	Molecular Dynamics	1
65	3C-like proteinase	MD	-9.01	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
66	cGMP-specific 3',5'-cyclic phosphodiesterase		-8.98	O76074	Pocket5	human	PDB	1
67	Non-structural protein 10		-8.97	P0DTC1	Pocket1	SARS-CoV-2	PDB	1
68	Envelope protein	Pentamer	-8.93	P0DTC4	Pocket1	SARS-CoV-2	PDB	7
69	3C-like proteinase	MD	-8.9	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	2
70	Nucleocapsid phosphoprotein	N terminal	-8.82	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	8
71	3C-like proteinase	Monomer	-8.74	QHD43415.1	Pocket3	SARS-CoV-2	PDB	1
72	Calnexin	+Ca	-8.68	P27823	Pocket4	human		1
73	Non-structural protein 7 + Non-structural protein 8	Complex	-8.67	P0DTC1	Pocket2	SARS-CoV-2	PDB	1
74	Cathepsin L		-8.67	P07711	Pocket2	human	PDB	1
75	Calnexin		-8.67	P27824	Pocket4	human	Swiss-model	1
76	Spike protein-heptad repeat 1		-8.65	QHD43416.1	Pocket3	SARS-CoV-2	Swiss-model	1
77	Non-structural protein 9	Dimer	-8.64	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
78	Papain-like protease	Monomer	-8.6	QHD43415.1	Pocket4	SARS-CoV-2	PDB	1
79	Nonstructural protein NS8	Monomer	-8.57	A0A6C0N6C6	Pocket2	SARS-CoV-2	PDB	2
80	Plasminogen activator inhibitor 1	Monomer	-8.53	P05121	Pocket3	human	PDB	1
81	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-8.52	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
82	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-8.52	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
83	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-8.5	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	2
84	RAC-gamma serine/threonine-protein kinase		-8.35	Q9Y243	Pocket1	human	PDB	1
85	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-8.35	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
86	Non-structural protein 9	Monomer	-8.28	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
87	Guanylate kinase		-8.21	Q16774	Pocket1	human	PDB	1
88	Nucleocapsid phosphoprotein	N terminal & Monomer	-8.13	QHD43423.2	Pocket1	SARS-CoV-2	PDB	1
89	3C-like proteinase	MD	-8.1	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
90	Cyclophilin A		-7.95	P62937	Pocket2	human	PDB	1
91	C type lectin domain family 4 member M		-7.94	Q9H2X3	Pocket2	human	PDB	1
92	Basigin		-7.88	P35613	Pocket2	human	PDB	1
93	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-7.54	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	1
94	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-7.32	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
95	ORF7a protein		-6.99	P0DTC7	Pocket1	SARS-CoV-2	PDB	1
96	Envelope protein	Monomer	-6.81	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	3
97	ORF7a protein		-6.31	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	3

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).

Menu

D3Docking

D3Similarity

D3AI-CoV

D3Pockets

D3AI-Spike

CoViProteins

CoViLigands

D3Docking