D3Targets-2019-nCoV

D3Docking

Job Title:hypercin

Job File:Conformer3D_CID_3663.sdf

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

Molecular Descriptors:Molecular Weight: 504.08
Lipid-Water partition: 5.08
Number of Hydrogen Bond Acceptors: 8
Number of Hydrogen Bond Donors: 6
Number of Rotatable Bonds: 0
Number of Heavy Atoms: 38
Number of Aliphatic Rings of a Molecular: 0
Number of Aromatic Rings of a Molecular: 8
Topological Polar Suface Area: 155.52
Druglikeness: Maybe bad

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	RAC-alpha serine/threonine-protein kinase		-16.13	P31749	Pocket1	human	PDB	1
2	Glycogen synthase kinase-3 beta		-14.95	P49841	Pocket1	human	PDB	1
3	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-13.95	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
4	Non-structural protein 4		-13.88	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	1
5	cGMP-specific 3',5'-cyclic phosphodiesterase		-13.42	O76074	Pocket1	human	PDB	1
6	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-13.28	P53779	Pocket1	human	PDB	1
7	RNA-dependent RNA polymerase	+RNA & +Mg	-13.26	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
8	Heterogeneous nuclear ribonucleoprotein A1		-13.16	P09651	Pocket1	human	PDB	1
9	AP2-associated protein kinase 1		-13.15	Q2M2I8	Pocket1	human	PDB	1
10	Caveolin-2		-13.01	P51636	Pocket1	human	Robetta	1
11	Transmembrane protease serine 2		-12.95	O15393	Pocket2	human	Robetta	1
12	Spike protein	Open	-12.8	QHD43416.1	Pocket1	SARS-CoV-2	PDB	1
13	Papain-like proteinase	Trimer	-12.76	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
14	Spike protein	Open	-12.74	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	1
15	Spike protein	Closed	-12.73	QHD43416.1	Pocket1	SARS-CoV-2	PDB	1
16	Nucleocapsid phosphoprotein	N terminal	-12.71	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	1
17	ADP ribose phosphatase	Monomer	-12.53	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
18	ADP ribose phosphatase	Dimer	-12.53	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
19	Spike protein S2 subunit		-12.5	/	Pocket1	SARS-CoV-2	PDB	1
20	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-12.46	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
21	Complement Component 3		-12.44	P01024	Pocket1	human	PDB	1
22	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-12.4	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
23	Spike protein	Closed	-12.4	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	1
24	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-12.26	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
25	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-12.09	P45983	Pocket1	human	Swiss-model	1
26	ORF1ab 5325-5925 Helicase	Dimer	-12.06	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
27	Complement Component 5	Dimer	-12.02	P01031	Pocket1	human	PDB	1
28	Complement Component 5	Monomer	-11.99	P01031	Pocket1	human	PDB	1
29	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-11.98	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
30	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-11.98	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
31	RNA-dependent RNA polymerase		-11.97	QHD43415.1	Pocket4	SARS-CoV-2	PDB	1
32	Eukaryotic initiation factor 4A-I		-11.94	P60842	Pocket2	human	PDB	1
33	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-11.88	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
34	Cyclophilin A		-11.73	P62937	Pocket1	human	PDB	1
35	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-11.63	/	Pocket1	human	PDB	1
36	Envelope protein	Pentamer	-11.62	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	1
37	Angiotensin converting enzyme 2		-11.61	P59594	Pocket1	human	PDB	1
38	3C-like proteinase	Dimer	-11.61	QHD43415.1	Pocket4	SARS-CoV-2	PDB	1
39	Furin		-11.59	P09958	Pocket1	human	PDB	1
40	Uridylate-specific endoribonuclease	Monomer	-11.41	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
41	Uridylate-specific endoribonuclease	Dimer	-11.39	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
42	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-11.29	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	1
43	3C-like proteinase	MD	-11.18	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
44	Non-structural protein 2		-11.11	QHD43415.1	Pocket2	SARS-CoV-2	Robetta	1
45	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-11.1	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
46	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-11.1	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
47	3C-like proteinase	MD	-10.92	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
48	Tyrosine-protein kinase ABL2		-10.89	P42684	Pocket1	human	PDB	1
49	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-10.85	P45984	Pocket2	human	Swiss-model	1
50	Nucleocapsid phosphoprotein	N terminal & Tetramer	-10.8	QHD43423.2	Pocket1	SARS-CoV-2	PDB	1
51	Nucleocapsid phosphoprotein	C terminal	-10.8	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	1
52	RAC-beta serine/threonine-protein kinase		-10.58	P31751	Pocket1	human	PDB	1
53	3C-like proteinase	MD	-10.45	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
54	Dihydroorotate dehydrogenase		-10.4	Q02127	Pocket3	human	PDB	1
55	Nucleocapsid phosphoprotein	N terminal & Monomer	-10.39	QHD43423.2	Pocket1	SARS-CoV-2	PDB	1
56	3C-like proteinase	Monomer	-10.35	QHD43415.1	Pocket5	SARS-CoV-2	PDB	1
57	3C-like proteinase	MD	-10.28	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
58	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-10.23	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
59	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-10.04	P78536	Pocket1	human		1
60	Non-structural protein 6		-10.03	QHD43415.1	Pocket7	SARS-CoV-2	Robetta	1
61	Papain-like protease	Monomer	-9.75	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
62	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-9.64	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
63	Disintegrin and metalloproteinase domain-containing protein 17		-9.61	P78536	Pocket1	human	Swiss-model	1
64	RAC-gamma serine/threonine-protein kinase		-9.58	Q9Y243	Pocket1	human	PDB	1
65	Cathepsin L		-9.5	P07711	Pocket2	human	PDB	1
66	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-9.44	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
67	Non-structural protein 9	Dimer	-9.31	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
68	Calnexin		-9.22	P27824	Pocket1	human	Swiss-model	1
69	Non-structural protein 9	Monomer	-9.08	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
70	Spike protein-heptad repeat 1		-9.06	QHD43416.1	Pocket3	SARS-CoV-2	Swiss-model	1
71	Envelope protein	Monomer	-9.05	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	1
72	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-9.03	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
73	Calnexin	+Ca	-8.96	P27823	Pocket2	human		1
74	C type lectin domain family 4 member M		-8.63	Q9H2X3	Pocket1	human	PDB	1
75	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-8.35	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
76	ORF7a protein		-7.77	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	1
77	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-7.67	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1

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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