D3Targets-2019-nCoV

D3Docking

Job Title:1hit14

Job File:14.sdf

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

Molecular Descriptors:Molecular Weight: 363.16
Lipid-Water partition: 3.46
Number of Hydrogen Bond Acceptors: 5
Number of Hydrogen Bond Donors: 1
Number of Rotatable Bonds: 5
Number of Heavy Atoms: 25
Number of Aliphatic Rings of a Molecular: 1
Number of Aromatic Rings of a Molecular: 2
Topological Polar Suface Area: 85.09
Druglikeness: Excellent

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	Sigma-1 receptor		-11.91	Q99720	Pocket2	human	PDB	1
2	Dihydroorotate dehydrogenase		-11.28	Q02127	Pocket1	human	PDB	2
3	cGMP-specific 3',5'-cyclic phosphodiesterase		-10.4	O76074	Pocket1	human	PDB	9
4	Elongation factor 1-alpha 1		-10.19	P68104	Pocket5	human	PDB	1
5	1-phosphatidylinositol 3-phosphate 5-kinase		-10.16	Q9Y2I7	Pocket2	human	PDB	7
6	RNA-dependent RNA polymerase	+RNA & +Mg	-10.16	QHD43415.1	Pocket6	SARS-CoV-2	PDB	3
7	RAC-alpha serine/threonine-protein kinase		-9.9	P31749	Pocket1	human	PDB	9
8	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-9.41	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model	1
9	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-9.41	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model	1
10	Nucleocapsid phosphoprotein	N terminal	-9.33	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	4
11	Tyrosine-protein kinase ABL2		-9.23	P42684	Pocket1	human	PDB	5
12	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-9.18	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	2
13	Envelope protein	Pentamer	-9.14	P0DTC4	Pocket1	SARS-CoV-2	PDB	7
14	3C-like proteinase	Dimer	-9.11	QHD43415.1	Pocket2	SARS-CoV-2	PDB	2
15	Non-structural protein 2		-9.11	QHD43415.1	Pocket4	SARS-CoV-2	Robetta	10
16	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-9.05	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	5
17	Caveolin-2		-9.05	P51636	Pocket1	human	Robetta	8
18	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-9.04	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	9
19	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-8.94	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	6
20	Non-structural protein 4		-8.93	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	7
21	ADP ribose phosphatase	Dimer	-8.8	QHD43415.1	Pocket2	SARS-CoV-2	PDB	7
22	Eukaryotic initiation factor 4A-I		-8.8	P60842	Pocket2	human	PDB	9
23	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-8.78	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
24	Complement Component 5	Dimer	-8.78	P01031	Pocket14	human	PDB	1
25	ADP ribose phosphatase	Monomer	-8.77	QHD43415.1	Pocket1	SARS-CoV-2	PDB	8
26	Spike protein	Closed	-8.77	QHD43416.1	Pocket17	SARS-CoV-2	PDB	1
27	ORF1ab 5325-5925 Helicase	Dimer	-8.74	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
28	Spike protein	Open	-8.73	QHD43416.1	Pocket8	SARS-CoV-2	PDB	3
29	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-8.73	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	6
30	Heterogeneous nuclear ribonucleoprotein A1		-8.72	P09651	Pocket1	human	PDB	6
31	Complement Component 3		-8.68	P01024	Pocket3	human	PDB	3
32	Glycogen synthase kinase-3 beta		-8.65	P49841	Pocket1	human	PDB	6
33	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-8.65	P53779	Pocket1	human	PDB	8
34	Nonstructural protein NS8	Dimer	-8.59	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	5
35	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-8.59	P45984	Pocket1	human	Swiss-model	11
36	RNA-dependent RNA polymerase		-8.57	QHD43415.1	Pocket4	SARS-CoV-2	PDB	3
37	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-8.56	P45983	Pocket1	human	Swiss-model	9
38	Papain-like proteinase	Trimer	-8.55	QHD43415.1	Pocket8	SARS-CoV-2	PDB	1
39	Complement Component 5	Monomer	-8.54	P01031	Pocket1	human	PDB	8
40	RAC-beta serine/threonine-protein kinase		-8.37	P31751	Pocket1	human	PDB	6
41	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-8.33	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
42	Uridylate-specific endoribonuclease	Dimer	-8.33	QHD43415.1	Pocket2	SARS-CoV-2	PDB	9
43	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-8.33	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	4
44	Uridylate-specific endoribonuclease	Monomer	-8.27	QHD43415.1	Pocket1	SARS-CoV-2	PDB	9
45	Envelope protein	Pentamer	-8.23	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	7
46	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-8.2	/	Pocket1	human	PDB	5
47	Spike protein	Closed	-8.13	QHD43416.1	Pocket5	SARS-CoV-2	Swiss-model	3
48	Heat shock protein 90		-8.12	P07900	Pocket3	human	PDB	4
49	Nucleocapsid phosphoprotein	N terminal & Tetramer	-8.07	QHD43423.2	Pocket1	SARS-CoV-2	PDB	13
50	Non-structural protein 7 + Non-structural protein 8	Complex	-8.07	P0DTC1	Pocket1	SARS-CoV-2	PDB	3
51	Papain-like protease	Monomer	-7.97	QHD43415.1	Pocket5	SARS-CoV-2	PDB	2
52	Non-structural protein 6		-7.97	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	6
53	3C-like proteinase	MD	-7.94	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
54	Angiotensin converting enzyme 2		-7.91	P59594	Pocket1	human	PDB	9
55	3C-like proteinase	MD	-7.9	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	7
56	3C-like proteinase	MD	-7.9	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
57	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-7.9	P78536	Pocket1	human		10
58	Spike protein	Open	-7.89	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	16
59	Nucleocapsid phosphoprotein	C terminal & Monomer	-7.89	P0DTC9	Pocket1	SARS-CoV-2	PDB	17
60	Tyrosine-protein kinase receptor UFO		-7.85	P30530	Pocket2	human	PDB	3
61	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-7.81	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
62	Transmembrane protease serine 2		-7.78	O15393	Pocket1	human	Robetta	11
63	RNA-dependent RNA polymerase	Only Nsp12 & MD	-7.78	P0DTD1	Pocket2	SARS-CoV-2	Molecular Dynamics	10
64	Non-structural protein 10		-7.78	P0DTC1	Pocket1	SARS-CoV-2	PDB	5
65	Disintegrin and metalloproteinase domain-containing protein 17		-7.77	P78536	Pocket1	human	Swiss-model	10
66	Spike protein S2 subunit		-7.72	/	Pocket1	SARS-CoV-2	PDB	6
67	AP2-associated protein kinase 1		-7.68	Q2M2I8	Pocket1	human	PDB	9
68	Nucleocapsid phosphoprotein	C terminal & Dimer	-7.67	P0DTC9	Pocket1	SARS-CoV-2	PDB	6
69	2'-O-Methyltransferase		-7.63	P0DTD1	Pocket4	SARS-CoV-2	PDB	4
70	Cyclophilin A		-7.63	P62937	Pocket1	human	PDB	5
71	3C-like proteinase	MD	-7.61	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	5
72	Furin		-7.58	P09958	Pocket1	human	PDB	14
73	Non-structural protein 9	Dimer	-7.57	QHD43415.1	Pocket4	SARS-CoV-2	PDB	1
74	Nucleocapsid phosphoprotein	C terminal	-7.54	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	13
75	Spike protein-heptad repeat 1		-7.31	QHD43416.1	Pocket5	SARS-CoV-2	Swiss-model	4
76	Nonstructural protein NS8	Monomer	-7.3	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	3
77	Nucleocapsid phosphoprotein	N terminal & Monomer	-7.27	QHD43423.2	Pocket3	SARS-CoV-2	PDB	1
78	3C-like proteinase	Monomer	-7.18	QHD43415.1	Pocket3	SARS-CoV-2	PDB	3
79	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-7.17	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	5
80	ORF7a protein		-7.13	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	2
81	RAC-gamma serine/threonine-protein kinase		-7.13	Q9Y243	Pocket1	human	PDB	9
82	Cathepsin L		-7.11	P07711	Pocket2	human	PDB	6
83	Calnexin	+Ca	-7.06	P27823	Pocket4	human		9
84	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-7.05	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	9
85	Non-structural protein 9	Monomer	-7.04	QHD43415.1	Pocket1	SARS-CoV-2	PDB	6
86	Calnexin		-7.01	P27824	Pocket4	human	Swiss-model	11
87	Guanylate kinase		-6.97	Q16774	Pocket1	human	PDB	6
88	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-6.93	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	9
89	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-6.84	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	5
90	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-6.77	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	2
91	C type lectin domain family 4 member M		-6.51	Q9H2X3	Pocket1	human	PDB	4
92	Basigin		-6.24	P35613	Pocket1	human	PDB	6
93	ORF7a protein		-6.24	P0DTC7	Pocket1	SARS-CoV-2	PDB	9
94	Envelope protein	Monomer	-6.24	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	5

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