D3Targets-2019-nCoV

D3Docking

Job Title:Mol-7

Job File:Structure2D_CID_14982.sdf

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

Molecular Descriptors:Molecular Weight: 822.4
Lipid-Water partition: 2.25
Number of Hydrogen Bond Acceptors: 13
Number of Hydrogen Bond Donors: 8
Number of Rotatable Bonds: 7
Number of Heavy Atoms: 58
Number of Aliphatic Rings of a Molecular: 7
Number of Aromatic Rings of a Molecular: 0
Topological Polar Suface Area: 267.04
Druglikeness: Maybe bad

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	RNA-dependent RNA polymerase	+RNA & +Mg	-13.34	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
2	Transmembrane protease serine 2		-12.99	O15393	Pocket1	human	Robetta	1
3	Complement Component 5	Dimer	-12.53	P01031	Pocket1	human	PDB	1
4	Non-structural protein 4		-12.32	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	1
5	Spike protein	Open	-12.24	QHD43416.1	Pocket2	SARS-CoV-2	PDB	1
6	Complement Component 5	Monomer	-12.01	P01031	Pocket1	human	PDB	1
7	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-11.92	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
8	Spike protein	Closed	-11.89	QHD43416.1	Pocket1	SARS-CoV-2	PDB	1
9	Spike protein	Closed	-11.85	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	1
10	Angiotensin converting enzyme 2		-11.69	P59594	Pocket1	human	PDB	1
11	3C-like proteinase	Dimer	-11.66	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
12	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-11.65	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
13	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-11.56	/	Pocket1	human	PDB	1
14	Complement Component 3		-11.44	P01024	Pocket1	human	PDB	1
15	Caveolin-2		-11.44	P51636	Pocket1	human	Robetta	1
16	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-11.39	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
17	3C-like proteinase	MD	-11.38	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
18	Non-structural protein 2		-11.37	QHD43415.1	Pocket2	SARS-CoV-2	Robetta	1
19	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-11.18	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
20	Furin		-11.17	P09958	Pocket1	human	PDB	1
21	Spike protein	Open	-11.12	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	1
22	Spike protein S2 subunit		-11.02	/	Pocket1	SARS-CoV-2	PDB	1
23	ORF1ab 5325-5925 Helicase	Dimer	-11.02	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
24	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-10.97	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
25	Papain-like proteinase	Trimer	-10.82	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
26	RNA-dependent RNA polymerase		-10.8	QHD43415.1	Pocket3	SARS-CoV-2	PDB	1
27	Nucleocapsid phosphoprotein	N terminal & Tetramer	-10.7	QHD43423.2	Pocket1	SARS-CoV-2	PDB	1
28	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-10.68	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
29	Dihydroorotate dehydrogenase		-10.66	Q02127	Pocket3	human	PDB	1
30	Nucleocapsid phosphoprotein	N terminal	-10.52	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	1
31	RAC-alpha serine/threonine-protein kinase		-10.5	P31749	Pocket1	human	PDB	4
32	Uridylate-specific endoribonuclease	Monomer	-10.45	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
33	Uridylate-specific endoribonuclease	Dimer	-10.43	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
34	Nucleocapsid phosphoprotein	C terminal	-10.22	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	1
35	3C-like proteinase	MD	-10.09	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
36	Eukaryotic initiation factor 4A-I		-10.06	P60842	Pocket1	human	PDB	1
37	3C-like proteinase	MD	-10.04	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
38	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-9.97	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
39	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-9.96	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
40	RAC-beta serine/threonine-protein kinase		-9.95	P31751	Pocket1	human	PDB	2
41	Tyrosine-protein kinase ABL2		-9.94	P42684	Pocket1	human	PDB	1
42	ADP ribose phosphatase	Monomer	-9.88	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
43	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-9.88	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
44	Glycogen synthase kinase-3 beta		-9.87	P49841	Pocket1	human	PDB	1
45	Envelope protein	Pentamer	-9.83	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	1
46	AP2-associated protein kinase 1		-9.81	Q2M2I8	Pocket1	human	PDB	1
47	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-9.73	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
48	ADP ribose phosphatase	Dimer	-9.68	QHD43415.1	Pocket2	SARS-CoV-2	PDB	3
49	3C-like proteinase	Monomer	-9.57	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
50	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-9.53	P45984	Pocket1	human	Swiss-model	4
51	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-9.48	P45983	Pocket4	human	Swiss-model	1
52	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-9.39	P78536	Pocket1	human		1
53	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-9.33	P53779	Pocket1	human	PDB	3
54	Cathepsin L		-9.2	P07711	Pocket2	human	PDB	1
55	Disintegrin and metalloproteinase domain-containing protein 17		-9.15	P78536	Pocket2	human	Swiss-model	1
56	Heterogeneous nuclear ribonucleoprotein A1		-9.12	P09651	Pocket1	human	PDB	3
57	Non-structural protein 6		-9.02	QHD43415.1	Pocket3	SARS-CoV-2	Robetta	1
58	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-9	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	1
59	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-8.93	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
60	C type lectin domain family 4 member M		-8.91	Q9H2X3	Pocket1	human	PDB	1
61	cGMP-specific 3',5'-cyclic phosphodiesterase		-8.61	O76074	Pocket2	human	PDB	1
62	Papain-like protease	Monomer	-8.6	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
63	Envelope protein	Monomer	-8.52	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	1
64	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-8.5	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	1
65	Cyclophilin A		-8.45	P62937	Pocket1	human	PDB	3
66	Calnexin		-8.42	P27824	Pocket3	human	Swiss-model	1
67	Spike protein-heptad repeat 1		-8.41	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	1
68	3C-like proteinase	MD	-8.37	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	4
69	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-8.34	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
70	Non-structural protein 9	Dimer	-8.33	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
71	Calnexin	+Ca	-8.27	P27823	Pocket2	human		1
72	Nucleocapsid phosphoprotein	N terminal & Monomer	-8.15	QHD43423.2	Pocket1	SARS-CoV-2	PDB	1
73	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-7.9	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
74	RAC-gamma serine/threonine-protein kinase		-7.58	Q9Y243	Pocket1	human	PDB	2
75	Non-structural protein 9	Monomer	-7.51	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
76	ORF7a protein		-7.25	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	2
77	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-6.82	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	5

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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