D3Targets-2019-nCoV

D3Docking

Job Title:title_210513115802

Job File:ICV1.sdf

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

Molecular Descriptors:Molecular Weight: 625.37
Lipid-Water partition: 0.67
Number of Hydrogen Bond Acceptors: 9
Number of Hydrogen Bond Donors: 6
Number of Rotatable Bonds: 16
Number of Heavy Atoms: 44
Number of Aliphatic Rings of a Molecular: 1
Number of Aromatic Rings of a Molecular: 0
Topological Polar Suface Area: 201.26
Druglikeness: Maybe bad

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	cGMP-specific 3',5'-cyclic phosphodiesterase		-9.78	O76074	Pocket1	human	PDB	17
2	1-phosphatidylinositol 3-phosphate 5-kinase		-9.51	Q9Y2I7	Pocket2	human	PDB	11
3	3C-like proteinase	Dimer	-8.69	QHD43415.1	Pocket1	SARS-CoV-2	PDB	3
4	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-8.5	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	15
5	Complement Component 5	Monomer	-8.47	P01031	Pocket1	human	PDB	9
6	Caveolin-2		-8.41	P51636	Pocket1	human	Robetta	18
7	Eukaryotic initiation factor 4A-I		-8.32	P60842	Pocket2	human	PDB	15
8	RAC-beta serine/threonine-protein kinase		-8.22	P31751	Pocket1	human	PDB	8
9	Spike protein	Closed	-8.22	QHD43416.1	Pocket1	SARS-CoV-2	PDB	9
10	RNA-dependent RNA polymerase	+RNA & +Mg	-8.19	QHD43415.1	Pocket1	SARS-CoV-2	PDB	12
11	Spike protein	Open	-8.17	QHD43416.1	Pocket2	SARS-CoV-2	PDB	14
12	Non-structural protein 4		-8.15	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	13
13	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-8.11	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	23
14	Nucleocapsid phosphoprotein	N terminal	-8.11	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	16
15	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-8.11	P45984	Pocket1	human	Swiss-model	20
16	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-8.1	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	9
17	Glycogen synthase kinase-3 beta		-8	P49841	Pocket1	human	PDB	12
18	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-7.96	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
19	Transmembrane protease serine 2		-7.93	O15393	Pocket1	human	Robetta	9
20	RAC-alpha serine/threonine-protein kinase		-7.78	P31749	Pocket1	human	PDB	39
21	Heterogeneous nuclear ribonucleoprotein A1		-7.76	P09651	Pocket1	human	PDB	17
22	ORF1ab 5325-5925 Helicase	Dimer	-7.72	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model	18
23	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-7.71	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	22
24	Dihydroorotate dehydrogenase		-7.7	Q02127	Pocket2	human	PDB	27
25	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-7.68	P53779	Pocket1	human	PDB	18
26	RNA-dependent RNA polymerase	Only Nsp12 & MD	-7.68	P0DTD1	Pocket4	SARS-CoV-2	Molecular Dynamics	3
27	Furin		-7.65	P09958	Pocket1	human	PDB	13
28	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-7.59	P78536	Pocket1	human		15
29	Non-structural protein 7 + Non-structural protein 8	Complex	-7.57	P0DTC1	Pocket1	SARS-CoV-2	PDB	4
30	Non-structural protein 2		-7.56	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	29
31	Nucleocapsid phosphoprotein	N terminal & Tetramer	-7.56	QHD43423.2	Pocket1	SARS-CoV-2	PDB	19
32	Elongation factor 1-alpha 1		-7.52	P68104	Pocket1	human	PDB	23
33	RNA-dependent RNA polymerase		-7.51	QHD43415.1	Pocket4	SARS-CoV-2	PDB	10
34	Spike protein	Open	-7.46	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	24
35	Papain-like proteinase	Trimer	-7.46	QHD43415.1	Pocket1	SARS-CoV-2	PDB	17
36	Envelope protein	Pentamer	-7.45	P0DTC4	Pocket1	SARS-CoV-2	PDB	26
37	Uridylate-specific endoribonuclease	Dimer	-7.44	QHD43415.1	Pocket2	SARS-CoV-2	PDB	19
38	Disintegrin and metalloproteinase domain-containing protein 17		-7.38	P78536	Pocket1	human	Swiss-model	16
39	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-7.29	P45983	Pocket1	human	Swiss-model	31
40	Spike protein	Closed	-7.28	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	13
41	Uridylate-specific endoribonuclease	Monomer	-7.28	QHD43415.1	Pocket1	SARS-CoV-2	PDB	22
42	Angiotensin converting enzyme 2		-7.26	P59594	Pocket1	human	PDB	20
43	Sigma-1 receptor		-7.24	Q99720	Pocket2	human	PDB	51
44	Heat shock protein 90		-7.2	P07900	Pocket3	human	PDB	21
45	Complement Component 3		-7.16	P01024	Pocket8	human	PDB	12
46	Nucleocapsid phosphoprotein	C terminal & Dimer	-7.16	P0DTC9	Pocket2	SARS-CoV-2	PDB	5
47	Spike protein S2 subunit		-7.14	/	Pocket1	SARS-CoV-2	PDB	13
48	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-7.11	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	22
49	3C-like proteinase	MD	-7.07	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	15
50	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-7.07	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	16
51	AP2-associated protein kinase 1		-7.06	Q2M2I8	Pocket1	human	PDB	20
52	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-7.01	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	21
53	Spike protein-heptad repeat 1		-7	QHD43416.1	Pocket3	SARS-CoV-2	Swiss-model	10
54	Nonstructural protein NS8	Dimer	-6.97	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	30
55	2'-O-Methyltransferase		-6.94	P0DTD1	Pocket1	SARS-CoV-2	PDB	23
56	3C-like proteinase	Monomer	-6.92	QHD43415.1	Pocket2	SARS-CoV-2	PDB	14
57	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-6.9	/	Pocket1	human	PDB	26
58	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-6.87	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	38
59	Tyrosine-protein kinase receptor UFO		-6.83	P30530	Pocket1	human	PDB	20
60	Complement Component 5	Dimer	-6.83	P01031	Pocket1	human	PDB	39
61	Tyrosine-protein kinase ABL2		-6.81	P42684	Pocket1	human	PDB	47
62	Nucleocapsid phosphoprotein	C terminal	-6.81	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	27
63	ADP ribose phosphatase	Dimer	-6.8	QHD43415.1	Pocket2	SARS-CoV-2	PDB	47
64	3C-like proteinase	MD	-6.76	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	16
65	Non-structural protein 10		-6.75	P0DTC1	Pocket1	SARS-CoV-2	PDB	21
66	Papain-like protease	Monomer	-6.71	QHD43415.1	Pocket1	SARS-CoV-2	PDB	10
67	Envelope protein	Pentamer	-6.68	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	28
68	Nucleocapsid phosphoprotein	C terminal & Monomer	-6.58	P0DTC9	Pocket1	SARS-CoV-2	PDB	36
69	Cyclophilin A		-6.57	P62937	Pocket1	human	PDB	22
70	ADP ribose phosphatase	Monomer	-6.57	QHD43415.1	Pocket1	SARS-CoV-2	PDB	56
71	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-6.56	QHD43415.1	Pocket5	SARS-CoV-2	Swiss-model	5
72	Nonstructural protein NS8	Monomer	-6.54	A0A6C0N6C6	Pocket2	SARS-CoV-2	PDB	29
73	3C-like proteinase	MD	-6.53	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	22
74	Non-structural protein 6		-6.49	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	32
75	Non-structural protein 9	Dimer	-6.47	QHD43415.1	Pocket4	SARS-CoV-2	PDB	7
76	3C-like proteinase	MD	-6.47	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	24
77	Cathepsin L		-6.4	P07711	Pocket2	human	PDB	23
78	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-6.28	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	6
79	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-6.26	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	22
80	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-6.26	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	28
81	Nucleocapsid phosphoprotein	N terminal & Monomer	-6.23	QHD43423.2	Pocket1	SARS-CoV-2	PDB	18
82	C type lectin domain family 4 member M		-6.18	Q9H2X3	Pocket1	human	PDB	10
83	Non-structural protein 9	Monomer	-6.12	QHD43415.1	Pocket1	SARS-CoV-2	PDB	23
84	Calnexin		-6.1	P27824	Pocket2	human	Swiss-model	9
85	Basigin		-6.1	P35613	Pocket1	human	PDB	8
86	Calnexin	+Ca	-6.05	P27823	Pocket2	human		8
87	RAC-gamma serine/threonine-protein kinase		-6.03	Q9Y243	Pocket1	human	PDB	26
88	Guanylate kinase		-5.98	Q16774	Pocket1	human	PDB	23
89	Envelope protein	Monomer	-5.97	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	8
90	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-5.8	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	27
91	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-5.54	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	20
92	ORF7a protein		-5.02	P0DTC7	Pocket1	SARS-CoV-2	PDB	40
93	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-5	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	42
94	ORF7a protein		-4.99	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	34

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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