D3Targets-2019-nCoV

D3Docking

Job Title:Mol-5

Job File:Conformer3D_CID_114917.sdf

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

Molecular Descriptors:Molecular Weight: 276.08
Lipid-Water partition: 4.1
Number of Hydrogen Bond Acceptors: 3
Number of Hydrogen Bond Donors: 0
Number of Rotatable Bonds: 0
Number of Heavy Atoms: 21
Number of Aliphatic Rings of a Molecular: 1
Number of Aromatic Rings of a Molecular: 3
Topological Polar Suface Area: 47.28
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		-12.59	O76074	Pocket1	human	PDB	1
2	RAC-alpha serine/threonine-protein kinase		-11.84	P31749	Pocket1	human	PDB	1
3	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-11.13	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
4	Dihydroorotate dehydrogenase		-10.86	Q02127	Pocket1	human	PDB	2
5	Heterogeneous nuclear ribonucleoprotein A1		-10.14	P09651	Pocket2	human	PDB	1
6	RAC-beta serine/threonine-protein kinase		-10.14	P31751	Pocket1	human	PDB	2
7	Nucleocapsid phosphoprotein	N terminal	-10.07	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	1
8	Non-structural protein 2		-9.96	QHD43415.1	Pocket4	SARS-CoV-2	Robetta	3
9	Tyrosine-protein kinase ABL2		-9.95	P42684	Pocket1	human	PDB	1
10	Non-structural protein 4		-9.75	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	2
11	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-9.67	P45983	Pocket1	human	Swiss-model	2
12	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-9.66	P53779	Pocket1	human	PDB	2
13	Spike protein	Open	-9.64	QHD43416.1	Pocket10	SARS-CoV-2	PDB	1
14	Glycogen synthase kinase-3 beta		-9.6	P49841	Pocket1	human	PDB	3
15	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-9.56	P45984	Pocket1	human	Swiss-model	4
16	AP2-associated protein kinase 1		-9.5	Q2M2I8	Pocket1	human	PDB	1
17	Eukaryotic initiation factor 4A-I		-9.36	P60842	Pocket2	human	PDB	5
18	ORF1ab 5325-5925 Helicase	Dimer	-9.14	QHD43415.1	Pocket5	SARS-CoV-2	Swiss-model	3
19	Spike protein	Closed	-9.13	QHD43416.1	Pocket17	SARS-CoV-2	PDB	1
20	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-9.12	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	6
21	Complement Component 5	Monomer	-9.11	P01031	Pocket1	human	PDB	4
22	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-9.1	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	4
23	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-9.09	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	2
24	Spike protein	Open	-9.07	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	3
25	Spike protein	Closed	-9.03	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	2
26	RNA-dependent RNA polymerase	+RNA & +Mg	-8.97	QHD43415.1	Pocket1	SARS-CoV-2	PDB	4
27	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-8.96	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	6
28	Uridylate-specific endoribonuclease	Dimer	-8.93	QHD43415.1	Pocket2	SARS-CoV-2	PDB	2
29	Uridylate-specific endoribonuclease	Monomer	-8.92	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
30	Complement Component 5	Dimer	-8.89	P01031	Pocket8	human	PDB	5
31	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-8.81	/	Pocket1	human	PDB	2
32	ADP ribose phosphatase	Dimer	-8.8	QHD43415.1	Pocket2	SARS-CoV-2	PDB	7
33	Caveolin-2		-8.8	P51636	Pocket1	human	Robetta	11
34	ADP ribose phosphatase	Monomer	-8.77	QHD43415.1	Pocket1	SARS-CoV-2	PDB	8
35	Papain-like proteinase	Trimer	-8.76	QHD43415.1	Pocket1	SARS-CoV-2	PDB	4
36	Cathepsin L		-8.64	P07711	Pocket2	human	PDB	1
37	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-8.63	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
38	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-8.6	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
39	Calnexin		-8.56	P27824	Pocket4	human	Swiss-model	1
40	Nucleocapsid phosphoprotein	N terminal & Tetramer	-8.55	QHD43423.2	Pocket1	SARS-CoV-2	PDB	5
41	Transmembrane protease serine 2		-8.49	O15393	Pocket1	human	Robetta	3
42	Complement Component 3		-8.43	P01024	Pocket1	human	PDB	3
43	Furin		-8.42	P09958	Pocket1	human	PDB	3
44	3C-like proteinase	MD	-8.34	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	2
45	Angiotensin converting enzyme 2		-8.34	P59594	Pocket1	human	PDB	5
46	3C-like proteinase	Dimer	-8.3	QHD43415.1	Pocket2	SARS-CoV-2	PDB	5
47	Non-structural protein 6		-8.22	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	2
48	Envelope protein	Pentamer	-8.18	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	10
49	Calnexin	+Ca	-8.12	P27823	Pocket4	human		2
50	Cyclophilin A		-8.04	P62937	Pocket1	human	PDB	4
51	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-8.01	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	8
52	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-8.01	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	8
53	Nucleocapsid phosphoprotein	C terminal	-8	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	6
54	Spike protein S2 subunit		-7.98	/	Pocket1	SARS-CoV-2	PDB	4
55	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-7.95	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	3
56	RNA-dependent RNA polymerase		-7.93	QHD43415.1	Pocket19	SARS-CoV-2	PDB	2
57	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-7.82	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	5
58	3C-like proteinase	Monomer	-7.68	QHD43415.1	Pocket2	SARS-CoV-2	PDB	6
59	3C-like proteinase	MD	-7.58	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	12
60	3C-like proteinase	MD	-7.54	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	5
61	3C-like proteinase	MD	-7.52	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	5
62	Non-structural protein 9	Dimer	-7.49	QHD43415.1	Pocket2	SARS-CoV-2	PDB	3
63	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-7.48	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
64	Spike protein-heptad repeat 1		-7.48	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	3
65	Papain-like protease	Monomer	-7.41	QHD43415.1	Pocket5	SARS-CoV-2	PDB	6
66	Non-structural protein 9	Monomer	-7.27	QHD43415.1	Pocket1	SARS-CoV-2	PDB	3
67	RAC-gamma serine/threonine-protein kinase		-7.23	Q9Y243	Pocket1	human	PDB	5
68	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-7.21	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	5
69	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-7.19	P78536	Pocket2	human		4
70	Disintegrin and metalloproteinase domain-containing protein 17		-7.18	P78536	Pocket2	human	Swiss-model	4
71	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-7.15	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	8
72	Nucleocapsid phosphoprotein	N terminal & Monomer	-7.11	QHD43423.2	Pocket1	SARS-CoV-2	PDB	4
73	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-6.87	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
74	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-6.62	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	7
75	C type lectin domain family 4 member M		-6.22	Q9H2X3	Pocket1	human	PDB	7
76	Envelope protein	Monomer	-6.07	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	7
77	ORF7a protein		-5.24	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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