D3Targets-2019-nCoV

D3Docking

Job Title:title_210926-6D-DT

Job File:6D.mol2

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

Molecular Descriptors:Molecular Weight: 416.15
Lipid-Water partition: 0.81
Number of Hydrogen Bond Acceptors: 9
Number of Hydrogen Bond Donors: 5
Number of Rotatable Bonds: 5
Number of Heavy Atoms: 28
Number of Aliphatic Rings of a Molecular: 1
Number of Aromatic Rings of a Molecular: 1
Topological Polar Suface Area: 136.68
Druglikeness: Excellent

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	cGMP-specific 3',5'-cyclic phosphodiesterase		-9.91	O76074	Pocket1	human	PDB	15
2	Anoctamin-6	Dimer	-9.02	Q4KMQ2	Pocket1	human	Swiss-model	7
3	Anoctamin-6	Monomer	-9.01	Q4KMQ2	Pocket1	human	Swiss-model	2
4	RAC-alpha serine/threonine-protein kinase		-8.93	P31749	Pocket1	human	PDB	17
5	Spike protein	Open	-8.88	QHD43416.1	Pocket11	SARS-CoV-2	PDB	2
6	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-8.73	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	6
7	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-8.61	P53779	Pocket1	human	PDB	8
8	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-8.58	P45983	Pocket3	human	Swiss-model	4
9	Glycogen synthase kinase-3 beta		-8.55	P49841	Pocket1	human	PDB	7
10	Non-structural protein 4		-8.51	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	10
11	RNA-dependent RNA polymerase	+RNA & +Mg	-8.44	QHD43415.1	Pocket1	SARS-CoV-2	PDB	7
12	Nucleocapsid phosphoprotein	N terminal	-8.41	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	13
13	Dihydroorotate dehydrogenase		-8.4	Q02127	Pocket1	human	PDB	32
14	1-phosphatidylinositol 3-phosphate 5-kinase		-8.35	Q9Y2I7	Pocket3	human	PDB	21
15	Uridylate-specific endoribonuclease	Dimer	-8.35	QHD43415.1	Pocket2	SARS-CoV-2	PDB	9
16	Uridylate-specific endoribonuclease	Monomer	-8.34	QHD43415.1	Pocket1	SARS-CoV-2	PDB	9
17	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-8.33	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	20
18	Complement Component 5	Dimer	-8.32	P01031	Pocket1	human	PDB	8
19	AP2-associated protein kinase 1		-8.25	Q2M2I8	Pocket1	human	PDB	5
20	Caveolin-2		-8.24	P51636	Pocket1	human	Robetta	19
21	RAC-beta serine/threonine-protein kinase		-8.22	P31751	Pocket1	human	PDB	8
22	Spike protein	Closed	-8.17	QHD43416.1	Pocket2	SARS-CoV-2	PDB	15
23	ORF1ab 5325-5925 Helicase	Dimer	-8.11	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	9
24	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-8.07	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
25	Transmembrane protease serine 2		-8.07	O15393	Pocket1	human	Robetta	8
26	RNA-dependent RNA polymerase		-8.04	QHD43415.1	Pocket4	SARS-CoV-2	PDB	3
27	Papain-like proteinase	Trimer	-8.04	QHD43415.1	Pocket1	SARS-CoV-2	PDB	13
28	Complement Component 5	Monomer	-8.04	P01031	Pocket1	human	PDB	16
29	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-8	P45984	Pocket1	human	Swiss-model	21
30	Heat shock protein 90		-7.97	P07900	Pocket3	human	PDB	4
31	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-7.88	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	25
32	Nonstructural protein NS8	Dimer	-7.86	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	12
33	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-7.85	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	8
34	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-7.84	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	18
35	3C-like proteinase	Dimer	-7.82	QHD43415.1	Pocket2	SARS-CoV-2	PDB	10
36	Furin		-7.82	P09958	Pocket1	human	PDB	10
37	Non-structural protein 2		-7.76	QHD43415.1	Pocket4	SARS-CoV-2	Robetta	25
38	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-7.74	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	14
39	3C-like proteinase	MD	-7.52	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	5
40	Eukaryotic initiation factor 4A-I		-7.52	P60842	Pocket2	human	PDB	29
41	Spike protein	Closed	-7.49	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	12
42	ADP ribose phosphatase	Dimer	-7.49	QHD43415.1	Pocket2	SARS-CoV-2	PDB	29
43	ADP ribose phosphatase	Monomer	-7.44	QHD43415.1	Pocket1	SARS-CoV-2	PDB	33
44	Nucleocapsid phosphoprotein	N terminal & Tetramer	-7.43	QHD43423.2	Pocket1	SARS-CoV-2	PDB	21
45	3C-like proteinase	MD	-7.4	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	8
46	Elongation factor 1-alpha 1		-7.39	P68104	Pocket3	human	PDB	17
47	Spike protein	Open	-7.37	QHD43416.1	Pocket3	SARS-CoV-2	Swiss-model	6
48	2'-O-Methyltransferase		-7.36	P0DTD1	Pocket1	SARS-CoV-2	PDB	13
49	RNA-dependent RNA polymerase	Only Nsp12 & MD	-7.36	P0DTD1	Pocket4	SARS-CoV-2	Molecular Dynamics	7
50	Non-structural protein 7 + Non-structural protein 8	Complex	-7.35	P0DTC1	Pocket1	SARS-CoV-2	PDB	7
51	Heterogeneous nuclear ribonucleoprotein A1		-7.35	P09651	Pocket1	human	PDB	25
52	Plasminogen activator inhibitor 1	Monomer	-7.33	P05121	Pocket2	human	PDB	4
53	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-7.31	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	10
54	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-7.31	/	Pocket1	human	PDB	19
55	3C-like proteinase	Monomer	-7.29	QHD43415.1	Pocket5	SARS-CoV-2	PDB	4
56	Nucleocapsid phosphoprotein	C terminal & Monomer	-7.21	P0DTC9	Pocket1	SARS-CoV-2	PDB	26
57	Complement Component 3		-7.2	P01024	Pocket1	human	PDB	14
58	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-7.2	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	18
59	Non-structural protein 6		-7.18	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	20
60	Spike protein S2 subunit		-7.17	/	Pocket1	SARS-CoV-2	PDB	13
61	3C-like proteinase	MD	-7.14	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	11
62	Sigma-1 receptor		-7.12	Q99720	Pocket1	human	PDB	9
63	3C-like proteinase	MD	-7.11	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	6
64	Angiotensin converting enzyme 2		-6.97	P59594	Pocket1	human	PDB	25
65	Nonstructural protein NS8	Monomer	-6.93	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	6
66	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-6.85	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	37
67	Guanylate kinase		-6.84	Q16774	Pocket2	human	PDB	2
68	Cyclophilin A		-6.84	P62937	Pocket1	human	PDB	14
69	Tyrosine-protein kinase ABL2		-6.8	P42684	Pocket1	human	PDB	49
70	Nucleocapsid phosphoprotein	C terminal & Dimer	-6.72	P0DTC9	Pocket5	SARS-CoV-2	PDB	14
71	Cathepsin L		-6.72	P07711	Pocket2	human	PDB	17
72	Tyrosine-protein kinase receptor UFO		-6.71	P30530	Pocket1	human	PDB	24
73	Non-structural protein 10		-6.71	P0DTC1	Pocket1	SARS-CoV-2	PDB	21
74	Envelope protein	Pentamer	-6.7	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	28
75	Envelope protein	Pentamer	-6.65	P0DTC4	Pocket1	SARS-CoV-2	PDB	43
76	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-6.64	P78536	Pocket1	human		43
77	Calnexin		-6.64	P27824	Pocket4	human	Swiss-model	22
78	Nucleocapsid phosphoprotein	C terminal	-6.6	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	29
79	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-6.53	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	11
80	Nucleocapsid phosphoprotein	N terminal & Monomer	-6.52	QHD43423.2	Pocket1	SARS-CoV-2	PDB	9
81	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-6.36	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	21
82	Disintegrin and metalloproteinase domain-containing protein 17		-6.32	P78536	Pocket1	human	Swiss-model	48
83	Calnexin	+Ca	-6.32	P27823	Pocket4	human		29
84	RAC-gamma serine/threonine-protein kinase		-6.31	Q9Y243	Pocket1	human	PDB	19
85	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-6.29	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	27
86	Non-structural protein 9	Dimer	-6.28	QHD43415.1	Pocket2	SARS-CoV-2	PDB	22
87	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-6.05	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	7
88	Basigin		-6.03	P35613	Pocket2	human	PDB	12
89	Papain-like protease	Monomer	-5.97	QHD43415.1	Pocket1	SARS-CoV-2	PDB	23
90	Non-structural protein 9	Monomer	-5.91	QHD43415.1	Pocket1	SARS-CoV-2	PDB	32
91	Spike protein-heptad repeat 1		-5.87	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	22
92	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-5.72	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	41
93	ORF7a protein		-5.57	P0DTC7	Pocket1	SARS-CoV-2	PDB	23
94	C type lectin domain family 4 member M		-5.49	Q9H2X3	Pocket2	human	PDB	19
95	ORF7a protein		-5.34	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	18
96	Envelope protein	Monomer	-5.27	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	25
97	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-5.03	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	41

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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