D3Targets-2019-nCoV

D3Docking

Job Title:Mol-10

Job File:Conformer3D_CID_11787114.sdf

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

Molecular Descriptors:Molecular Weight: 654.23
Lipid-Water partition: 1.57
Number of Hydrogen Bond Acceptors: 13
Number of Hydrogen Bond Donors: 4
Number of Rotatable Bonds: 10
Number of Heavy Atoms: 47
Number of Aliphatic Rings of a Molecular: 3
Number of Aromatic Rings of a Molecular: 3
Topological Polar Suface Area: 171.83
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	-10.43	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
2	Complement Component 5	Monomer	-10.24	P01031	Pocket1	human	PDB	1
3	Non-structural protein 2		-9.98	QHD43415.1	Pocket2	SARS-CoV-2	Robetta	1
4	Spike protein	Closed	-9.97	QHD43416.1	Pocket2	SARS-CoV-2	PDB	1
5	Papain-like proteinase	Trimer	-9.94	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
6	Spike protein	Open	-9.78	QHD43416.1	Pocket2	SARS-CoV-2	PDB	4
7	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-9.67	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
8	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-9.59	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
9	Transmembrane protease serine 2		-9.33	O15393	Pocket1	human	Robetta	1
10	Complement Component 5	Dimer	-9.23	P01031	Pocket1	human	PDB	4
11	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-9.17	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
12	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-9.17	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
13	3C-like proteinase	Dimer	-9.15	QHD43415.1	Pocket2	SARS-CoV-2	PDB	2
14	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-9.06	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	9
15	RAC-alpha serine/threonine-protein kinase		-9	P31749	Pocket1	human	PDB	16
16	Spike protein S2 subunit		-8.99	/	Pocket1	SARS-CoV-2	PDB	2
17	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-8.94	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	6
18	Furin		-8.89	P09958	Pocket1	human	PDB	1
19	RNA-dependent RNA polymerase		-8.86	QHD43415.1	Pocket4	SARS-CoV-2	PDB	2
20	Heterogeneous nuclear ribonucleoprotein A1		-8.85	P09651	Pocket1	human	PDB	4
21	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-8.84	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
22	Eukaryotic initiation factor 4A-I		-8.84	P60842	Pocket2	human	PDB	9
23	Non-structural protein 4		-8.7	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	7
24	Nucleocapsid phosphoprotein	N terminal	-8.61	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	11
25	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-8.54	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
26	Angiotensin converting enzyme 2		-8.53	P59594	Pocket1	human	PDB	3
27	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-8.44	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
28	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-8.44	P53779	Pocket1	human	PDB	9
29	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-8.42	/	Pocket7	human	PDB	1
30	Dihydroorotate dehydrogenase		-8.41	Q02127	Pocket3	human	PDB	2
31	Complement Component 3		-8.41	P01024	Pocket1	human	PDB	3
32	AP2-associated protein kinase 1		-8.3	Q2M2I8	Pocket1	human	PDB	5
33	Cathepsin L		-8.28	P07711	Pocket2	human	PDB	2
34	ADP ribose phosphatase	Dimer	-8.22	QHD43415.1	Pocket3	SARS-CoV-2	PDB	14
35	Nucleocapsid phosphoprotein	N terminal & Tetramer	-8.19	QHD43423.2	Pocket1	SARS-CoV-2	PDB	11
36	3C-like proteinase	MD	-8.19	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
37	Spike protein	Closed	-8.17	QHD43416.1	Pocket5	SARS-CoV-2	Swiss-model	2
38	3C-like proteinase	MD	-8.11	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
39	Disintegrin and metalloproteinase domain-containing protein 17		-8.09	P78536	Pocket1	human	Swiss-model	7
40	ORF1ab 5325-5925 Helicase	Dimer	-8.09	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model	9
41	Envelope protein	Pentamer	-8.09	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	11
42	Uridylate-specific endoribonuclease	Monomer	-8.07	QHD43415.1	Pocket1	SARS-CoV-2	PDB	11
43	Uridylate-specific endoribonuclease	Dimer	-7.98	QHD43415.1	Pocket2	SARS-CoV-2	PDB	11
44	3C-like proteinase	Monomer	-7.97	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
45	Glycogen synthase kinase-3 beta		-7.96	P49841	Pocket1	human	PDB	13
46	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-7.96	P45983	Pocket1	human	Swiss-model	20
47	Spike protein	Open	-7.91	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	3
48	Nucleocapsid phosphoprotein	C terminal	-7.91	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	6
49	RAC-beta serine/threonine-protein kinase		-7.9	P31751	Pocket1	human	PDB	13
50	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-7.81	P45984	Pocket1	human	Swiss-model	23
51	Tyrosine-protein kinase ABL2		-7.67	P42684	Pocket1	human	PDB	28
52	cGMP-specific 3',5'-cyclic phosphodiesterase		-7.66	O76074	Pocket6	human	PDB	2
53	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-7.64	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
54	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-7.59	P78536	Pocket1	human		15
55	Caveolin-2		-7.58	P51636	Pocket1	human	Robetta	24
56	3C-like proteinase	MD	-7.5	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	5
57	Papain-like protease	Monomer	-7.38	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
58	ADP ribose phosphatase	Monomer	-7.32	QHD43415.1	Pocket1	SARS-CoV-2	PDB	34
59	Calnexin		-7.24	P27824	Pocket1	human	Swiss-model	3
60	3C-like proteinase	MD	-7.23	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	13
61	Non-structural protein 6		-7.21	QHD43415.1	Pocket3	SARS-CoV-2	Robetta	7
62	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-7.15	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	3
63	Spike protein-heptad repeat 1		-7.13	QHD43416.1	Pocket3	SARS-CoV-2	Swiss-model	9
64	Nucleocapsid phosphoprotein	N terminal & Monomer	-7.04	QHD43423.2	Pocket1	SARS-CoV-2	PDB	4
65	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-7.01	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	8
66	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-6.96	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
67	Cyclophilin A		-6.95	P62937	Pocket1	human	PDB	12
68	C type lectin domain family 4 member M		-6.94	Q9H2X3	Pocket1	human	PDB	4
69	RAC-gamma serine/threonine-protein kinase		-6.82	Q9Y243	Pocket1	human	PDB	12
70	Calnexin	+Ca	-6.77	P27823	Pocket2	human		3
71	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-6.74	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
72	Non-structural protein 9	Dimer	-6.63	QHD43415.1	Pocket1	SARS-CoV-2	PDB	12
73	Non-structural protein 9	Monomer	-6.58	QHD43415.1	Pocket1	SARS-CoV-2	PDB	12
74	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-6.49	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	4
75	Envelope protein	Monomer	-6.27	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	5
76	ORF7a protein		-6.06	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	5
77	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-5.77	QHD43415.1	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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