D3Targets-2019-nCoV

D3Docking

Job Title:MD_1

Job File:vale.sdf

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

Molecular Descriptors:Molecular Weight: 314.07
Lipid-Water partition: 2.96
Number of Hydrogen Bond Acceptors: 4
Number of Hydrogen Bond Donors: 1
Number of Rotatable Bonds: 3
Number of Heavy Atoms: 22
Number of Aliphatic Rings of a Molecular: 0
Number of Aromatic Rings of a Molecular: 3
Topological Polar Suface Area: 86.19
Druglikeness: Excellent

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	RAC-alpha serine/threonine-protein kinase		-10.43	P31749	Pocket1	human	PDB	4
2	cGMP-specific 3',5'-cyclic phosphodiesterase		-10.24	O76074	Pocket1	human	PDB	13
3	Dihydroorotate dehydrogenase		-10.05	Q02127	Pocket1	human	PDB	10
4	1-phosphatidylinositol 3-phosphate 5-kinase		-9.96	Q9Y2I7	Pocket2	human	PDB	8
5	Sigma-1 receptor		-9.64	Q99720	Pocket2	human	PDB	7
6	Caveolin-2		-9.43	P51636	Pocket1	human	Robetta	4
7	Papain-like proteinase	Trimer	-9.38	QHD43415.1	Pocket3	SARS-CoV-2	PDB	2
8	Non-structural protein 4		-9.35	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	5
9	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-9.31	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	3
10	Anoctamin-6	Dimer	-9.24	Q4KMQ2	Pocket1	human	Swiss-model	4
11	Non-structural protein 2		-9.23	QHD43415.1	Pocket4	SARS-CoV-2	Robetta	7
12	RNA-dependent RNA polymerase	+RNA & +Mg	-9.21	QHD43415.1	Pocket6	SARS-CoV-2	PDB	7
13	Spike protein	Closed	-9.17	QHD43416.1	Pocket17	SARS-CoV-2	PDB	1
14	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-9.04	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	9
15	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-8.85	P45983	Pocket1	human	Swiss-model	6
16	Tyrosine-protein kinase ABL2		-8.84	P42684	Pocket2	human	PDB	2
17	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-8.79	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	8
18	Eukaryotic initiation factor 4A-I		-8.78	P60842	Pocket2	human	PDB	9
19	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-8.77	P53779	Pocket1	human	PDB	8
20	Glycogen synthase kinase-3 beta		-8.68	P49841	Pocket1	human	PDB	5
21	Nucleocapsid phosphoprotein	N terminal	-8.67	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	10
22	Anoctamin-6	Monomer	-8.65	Q4KMQ2	Pocket5	human	Swiss-model	11
23	Complement Component 5	Dimer	-8.63	P01031	Pocket8	human	PDB	7
24	Spike protein	Open	-8.59	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	4
25	Nonstructural protein NS8	Dimer	-8.55	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	6
26	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-8.52	P45984	Pocket1	human	Swiss-model	13
27	ADP ribose phosphatase	Monomer	-8.5	QHD43415.1	Pocket1	SARS-CoV-2	PDB	11
28	ORF1ab 5325-5925 Helicase	Dimer	-8.5	QHD43415.1	Pocket5	SARS-CoV-2	Swiss-model	9
29	ADP ribose phosphatase	Dimer	-8.49	QHD43415.1	Pocket2	SARS-CoV-2	PDB	11
30	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-8.49	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	8
31	Heterogeneous nuclear ribonucleoprotein A1		-8.46	P09651	Pocket2	human	PDB	2
32	Spike protein	Open	-8.4	QHD43416.1	Pocket11	SARS-CoV-2	PDB	2
33	Complement Component 5	Monomer	-8.31	P01031	Pocket1	human	PDB	10
34	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-8.28	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
35	Nucleocapsid phosphoprotein	C terminal & Monomer	-8.26	P0DTC9	Pocket1	SARS-CoV-2	PDB	11
36	Spike protein-heptad repeat 1		-8.23	QHD43416.1	Pocket3	SARS-CoV-2	Swiss-model	1
37	AP2-associated protein kinase 1		-8.17	Q2M2I8	Pocket1	human	PDB	6
38	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-8.15	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
39	Heat shock protein 90		-8.08	P07900	Pocket3	human	PDB	4
40	RAC-beta serine/threonine-protein kinase		-8.05	P31751	Pocket1	human	PDB	11
41	3C-like proteinase	Monomer	-8.05	QHD43415.1	Pocket2	SARS-CoV-2	PDB	4
42	Non-structural protein 6		-8.04	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	4
43	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-8.03	/	Pocket1	human	PDB	6
44	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-8.01	P78536	Pocket1	human		7
45	Angiotensin converting enzyme 2		-7.98	P59594	Pocket1	human	PDB	9
46	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-7.94	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	11
47	Elongation factor 1-alpha 1		-7.93	P68104	Pocket3	human	PDB	11
48	Nucleocapsid phosphoprotein	C terminal	-7.93	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	6
49	Envelope protein	Pentamer	-7.91	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	14
50	Transmembrane protease serine 2		-7.87	O15393	Pocket2	human	Robetta	6
51	Disintegrin and metalloproteinase domain-containing protein 17		-7.87	P78536	Pocket1	human	Swiss-model	9
52	3C-like proteinase	MD	-7.87	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	3
53	Furin		-7.81	P09958	Pocket1	human	PDB	10
54	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-7.8	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	6
55	3C-like proteinase	Dimer	-7.79	QHD43415.1	Pocket2	SARS-CoV-2	PDB	12
56	Complement Component 3		-7.79	P01024	Pocket1	human	PDB	6
57	RNA-dependent RNA polymerase	Only Nsp12 & MD	-7.73	P0DTD1	Pocket2	SARS-CoV-2	Molecular Dynamics	12
58	Nucleocapsid phosphoprotein	C terminal & Dimer	-7.71	P0DTC9	Pocket1	SARS-CoV-2	PDB	6
59	Nucleocapsid phosphoprotein	N terminal & Tetramer	-7.69	QHD43423.2	Pocket2	SARS-CoV-2	PDB	11
60	Papain-like protease	Monomer	-7.67	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
61	Tyrosine-protein kinase receptor UFO		-7.64	P30530	Pocket1	human	PDB	7
62	RNA-dependent RNA polymerase		-7.64	QHD43415.1	Pocket19	SARS-CoV-2	PDB	3
63	Spike protein	Closed	-7.64	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	11
64	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-7.62	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
65	Uridylate-specific endoribonuclease	Dimer	-7.58	QHD43415.1	Pocket3	SARS-CoV-2	PDB	13
66	Non-structural protein 7 + Non-structural protein 8	Complex	-7.55	P0DTC1	Pocket3	SARS-CoV-2	PDB	2
67	Spike protein S2 subunit		-7.53	/	Pocket1	SARS-CoV-2	PDB	9
68	2'-O-Methyltransferase		-7.49	P0DTD1	Pocket4	SARS-CoV-2	PDB	5
69	Non-structural protein 9	Monomer	-7.48	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
70	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-7.45	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	10
71	3C-like proteinase	MD	-7.43	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	6
72	3C-like proteinase	MD	-7.41	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	3
73	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-7.36	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	7
74	RAC-gamma serine/threonine-protein kinase		-7.35	Q9Y243	Pocket1	human	PDB	4
75	Calnexin		-7.32	P27824	Pocket4	human	Swiss-model	6
76	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-7.3	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	12
77	3C-like proteinase	MD	-7.3	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	13
78	Uridylate-specific endoribonuclease	Monomer	-7.28	QHD43415.1	Pocket1	SARS-CoV-2	PDB	22
79	Non-structural protein 9	Dimer	-7.26	QHD43415.1	Pocket2	SARS-CoV-2	PDB	6
80	Cyclophilin A		-7.23	P62937	Pocket1	human	PDB	7
81	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-7.21	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	7
82	Cathepsin L		-7.19	P07711	Pocket2	human	PDB	6
83	Calnexin	+Ca	-7.16	P27823	Pocket4	human		6
84	Plasminogen activator inhibitor 1	Monomer	-7.12	P05121	Pocket1	human	PDB	4
85	Nucleocapsid phosphoprotein	N terminal & Monomer	-7	QHD43423.2	Pocket3	SARS-CoV-2	PDB	5
86	C type lectin domain family 4 member M		-6.93	Q9H2X3	Pocket1	human	PDB	4
87	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-6.91	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	5
88	Non-structural protein 10		-6.81	P0DTC1	Pocket1	SARS-CoV-2	PDB	19
89	Nonstructural protein NS8	Monomer	-6.77	A0A6C0N6C6	Pocket2	SARS-CoV-2	PDB	25
90	Guanylate kinase		-6.63	Q16774	Pocket1	human	PDB	10
91	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-6.61	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	4
92	Basigin		-6.55	P35613	Pocket2	human	PDB	4
93	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-6.47	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	7
94	Envelope protein	Pentamer	-6.3	P0DTC4	Pocket1	SARS-CoV-2	PDB	53
95	Envelope protein	Monomer	-6.04	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	7
96	ORF7a protein		-5.79	P0DTC7	Pocket1	SARS-CoV-2	PDB	19
97	ORF7a protein		-5.29	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	22

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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