D3Targets-2019-nCoV

D3Docking

Job Title:title_210924085927

Job File:Structure2D_CID_10658.sdf

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

Molecular Descriptors:Molecular Weight: 186.03
Lipid-Water partition: 2.54
Number of Hydrogen Bond Acceptors: 3
Number of Hydrogen Bond Donors: 0
Number of Rotatable Bonds: 0
Number of Heavy Atoms: 14
Number of Aliphatic Rings of a Molecular: 0
Number of Aromatic Rings of a Molecular: 3
Topological Polar Suface Area: 43.35
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		-8.68	O76074	Pocket1	human	PDB	26
2	Anoctamin-6	Monomer	-8.67	Q4KMQ2	Pocket5	human	Swiss-model	10
3	Anoctamin-6	Dimer	-8.66	Q4KMQ2	Pocket7	human	Swiss-model	1
4	1-phosphatidylinositol 3-phosphate 5-kinase		-8.61	Q9Y2I7	Pocket3	human	PDB	11
5	Dihydroorotate dehydrogenase		-8.4	Q02127	Pocket1	human	PDB	32
6	RAC-alpha serine/threonine-protein kinase		-8.31	P31749	Pocket7	human	PDB	1
7	Sigma-1 receptor		-8.22	Q99720	Pocket2	human	PDB	34
8	ADP ribose phosphatase	Dimer	-8.21	QHD43415.1	Pocket3	SARS-CoV-2	PDB	14
9	Tyrosine-protein kinase ABL2		-8.2	P42684	Pocket1	human	PDB	17
10	ADP ribose phosphatase	Monomer	-8.16	QHD43415.1	Pocket1	SARS-CoV-2	PDB	16
11	RNA-dependent RNA polymerase	Only Nsp12 & MD	-8.13	P0DTD1	Pocket3	SARS-CoV-2	Molecular Dynamics	6
12	Elongation factor 1-alpha 1		-7.91	P68104	Pocket5	human	PDB	14
13	RNA-dependent RNA polymerase	+RNA & +Mg	-7.83	QHD43415.1	Pocket6	SARS-CoV-2	PDB	41
14	Heterogeneous nuclear ribonucleoprotein A1		-7.83	P09651	Pocket2	human	PDB	11
15	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-7.81	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	26
16	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-7.73	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	21
17	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-7.7	P45984	Pocket1	human	Swiss-model	24
18	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-7.58	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	33
19	Complement Component 3		-7.54	P01024	Pocket8	human	PDB	3
20	RAC-beta serine/threonine-protein kinase		-7.49	P31751	Pocket1	human	PDB	22
21	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-7.42	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	13
22	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-7.36	P53779	Pocket1	human	PDB	23
23	Non-structural protein 2		-7.35	QHD43415.1	Pocket3	SARS-CoV-2	Robetta	35
24	Papain-like proteinase	Trimer	-7.32	QHD43415.1	Pocket3	SARS-CoV-2	PDB	23
25	Nucleocapsid phosphoprotein	N terminal & Tetramer	-7.28	QHD43423.2	Pocket2	SARS-CoV-2	PDB	20
26	3C-like proteinase	Monomer	-7.28	QHD43415.1	Pocket2	SARS-CoV-2	PDB	8
27	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-7.28	P78536	Pocket1	human		20
28	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-7.25	P45983	Pocket1	human	Swiss-model	31
29	Nucleocapsid phosphoprotein	C terminal & Monomer	-7.24	P0DTC9	Pocket1	SARS-CoV-2	PDB	26
30	Disintegrin and metalloproteinase domain-containing protein 17		-7.22	P78536	Pocket1	human	Swiss-model	21
31	Spike protein	Closed	-7.19	QHD43416.1	Pocket6	SARS-CoV-2	PDB	15
32	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-7.19	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	24
33	Uridylate-specific endoribonuclease	Dimer	-7.17	QHD43415.1	Pocket3	SARS-CoV-2	PDB	22
34	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-7.16	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	16
35	Eukaryotic initiation factor 4A-I		-7.12	P60842	Pocket3	human	PDB	24
36	Spike protein	Open	-7.12	QHD43416.1	Pocket2	SARS-CoV-2	PDB	32
37	Spike protein	Open	-7.12	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	29
38	Glycogen synthase kinase-3 beta		-7.11	P49841	Pocket1	human	PDB	26
39	Uridylate-specific endoribonuclease	Monomer	-7.1	QHD43415.1	Pocket1	SARS-CoV-2	PDB	26
40	Envelope protein	Pentamer	-7.09	P0DTC4	Pocket1	SARS-CoV-2	PDB	34
41	3C-like proteinase	MD	-7.08	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	13
42	Non-structural protein 4		-7.05	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	37
43	Complement Component 5	Dimer	-7	P01031	Pocket8	human	PDB	28
44	Nucleocapsid phosphoprotein	N terminal	-6.99	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	31
45	Cyclophilin A		-6.99	P62937	Pocket1	human	PDB	8
46	Complement Component 5	Monomer	-6.98	P01031	Pocket1	human	PDB	38
47	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-6.96	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	21
48	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-6.96	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	21
49	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-6.96	/	Pocket1	human	PDB	26
50	Caveolin-2		-6.95	P51636	Pocket1	human	Robetta	42
51	Angiotensin converting enzyme 2		-6.93	P59594	Pocket1	human	PDB	25
52	Nucleocapsid phosphoprotein	C terminal	-6.91	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	23
53	Transmembrane protease serine 2		-6.87	O15393	Pocket3	human	Robetta	20
54	ORF1ab 5325-5925 Helicase	Dimer	-6.82	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model	36
55	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-6.77	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	40
56	Spike protein	Closed	-6.75	QHD43416.1	Pocket6	SARS-CoV-2	Swiss-model	15
57	Calnexin	+Ca	-6.71	P27823	Pocket4	human		16
58	3C-like proteinase	Dimer	-6.7	QHD43415.1	Pocket1	SARS-CoV-2	PDB	29
59	Calnexin		-6.68	P27824	Pocket4	human	Swiss-model	22
60	Nonstructural protein NS8	Dimer	-6.67	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	38
61	Heat shock protein 90		-6.65	P07900	Pocket3	human	PDB	27
62	Nonstructural protein NS8	Monomer	-6.65	A0A6C0N6C6	Pocket2	SARS-CoV-2	PDB	26
63	Non-structural protein 7 + Non-structural protein 8	Complex	-6.61	P0DTC1	Pocket3	SARS-CoV-2	PDB	22
64	Basigin		-6.6	P35613	Pocket1	human	PDB	2
65	AP2-associated protein kinase 1		-6.59	Q2M2I8	Pocket1	human	PDB	31
66	Envelope protein	Pentamer	-6.56	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	33
67	Furin		-6.52	P09958	Pocket1	human	PDB	36
68	3C-like proteinase	MD	-6.47	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	31
69	Nucleocapsid phosphoprotein	C terminal & Dimer	-6.46	P0DTC9	Pocket1	SARS-CoV-2	PDB	29
70	2'-O-Methyltransferase		-6.44	P0DTD1	Pocket4	SARS-CoV-2	PDB	18
71	Tyrosine-protein kinase receptor UFO		-6.43	P30530	Pocket1	human	PDB	26
72	Non-structural protein 6		-6.41	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	36
73	RAC-gamma serine/threonine-protein kinase		-6.38	Q9Y243	Pocket1	human	PDB	17
74	RNA-dependent RNA polymerase		-6.36	QHD43415.1	Pocket19	SARS-CoV-2	PDB	25
75	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-6.36	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	34
76	Non-structural protein 9	Dimer	-6.31	QHD43415.1	Pocket3	SARS-CoV-2	PDB	17
77	Non-structural protein 9	Monomer	-6.3	QHD43415.1	Pocket1	SARS-CoV-2	PDB	17
78	Plasminogen activator inhibitor 1	Monomer	-6.25	P05121	Pocket5	human	PDB	29
79	Spike protein S2 subunit		-6.24	/	Pocket2	SARS-CoV-2	PDB	26
80	3C-like proteinase	MD	-6.22	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	30
81	Cathepsin L		-6.2	P07711	Pocket2	human	PDB	25
82	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-6.18	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	30
83	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-6.09	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	28
84	3C-like proteinase	MD	-6.06	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	31
85	Non-structural protein 10		-6	P0DTC1	Pocket1	SARS-CoV-2	PDB	41
86	Nucleocapsid phosphoprotein	N terminal & Monomer	-5.77	QHD43423.2	Pocket3	SARS-CoV-2	PDB	25
87	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-5.76	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	30
88	Spike protein-heptad repeat 1		-5.66	QHD43416.1	Pocket8	SARS-CoV-2	Swiss-model	12
89	Papain-like protease	Monomer	-5.65	QHD43415.1	Pocket3	SARS-CoV-2	PDB	28
90	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-5.65	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	27
91	Guanylate kinase		-5.63	Q16774	Pocket1	human	PDB	29
92	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-5.63	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	26
93	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-5.46	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	21
94	C type lectin domain family 4 member M		-5.25	Q9H2X3	Pocket1	human	PDB	35
95	ORF7a protein		-5.05	P0DTC7	Pocket1	SARS-CoV-2	PDB	39
96	Envelope protein	Monomer	-4.77	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	34
97	ORF7a protein		-4.62	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	52

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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