D3Targets-2019-nCoV

D3Docking

Job Title:amphme2

Job File:amphme2.sdf

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

Molecular Descriptors:Molecular Weight: 275.11
Lipid-Water partition: 3.17
Number of Hydrogen Bond Acceptors: 5
Number of Hydrogen Bond Donors: 2
Number of Rotatable Bonds: 3
Number of Heavy Atoms: 19
Number of Aliphatic Rings of a Molecular: 0
Number of Aromatic Rings of a Molecular: 2
Topological Polar Suface Area: 68.01
Druglikeness: Excellent

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	RNA-dependent RNA polymerase	+RNA & +Mg	-8.57	QHD43415.1	Pocket6	SARS-CoV-2	PDB	18
2	Dihydroorotate dehydrogenase		-8.35	Q02127	Pocket1	human	PDB	32
3	RAC-alpha serine/threonine-protein kinase		-8.26	P31749	Pocket1	human	PDB	29
4	cGMP-specific 3',5'-cyclic phosphodiesterase		-8.22	O76074	Pocket1	human	PDB	37
5	RAC-beta serine/threonine-protein kinase		-8.08	P31751	Pocket1	human	PDB	11
6	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-8.03	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	24
7	Non-structural protein 2		-8.02	QHD43415.1	Pocket2	SARS-CoV-2	Robetta	7
8	ADP ribose phosphatase	Dimer	-7.91	QHD43415.1	Pocket2	SARS-CoV-2	PDB	21
9	ADP ribose phosphatase	Monomer	-7.88	QHD43415.1	Pocket1	SARS-CoV-2	PDB	22
10	Caveolin-2		-7.82	P51636	Pocket1	human	Robetta	23
11	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-7.75	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	21
12	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-7.7	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	28
13	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-7.69	P45984	Pocket1	human	Swiss-model	25
14	Eukaryotic initiation factor 4A-I		-7.68	P60842	Pocket2	human	PDB	26
15	Nucleocapsid phosphoprotein	N terminal	-7.62	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	22
16	Disintegrin and metalloproteinase domain-containing protein 17		-7.6	P78536	Pocket1	human	Swiss-model	13
17	Non-structural protein 4		-7.59	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	26
18	Tyrosine-protein kinase ABL2		-7.58	P42684	Pocket1	human	PDB	28
19	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-7.57	P78536	Pocket1	human		15
20	Spike protein	Closed	-7.56	QHD43416.1	Pocket2	SARS-CoV-2	PDB	27
21	Complement Component 5	Monomer	-7.5	P01031	Pocket1	human	PDB	27
22	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-7.48	/	Pocket1	human	PDB	18
23	Spike protein	Open	-7.42	QHD43416.1	Pocket7	SARS-CoV-2	PDB	19
24	Angiotensin converting enzyme 2		-7.38	P59594	Pocket1	human	PDB	16
25	Spike protein	Open	-7.31	QHD43416.1	Pocket5	SARS-CoV-2	Swiss-model	9
26	Papain-like proteinase	Trimer	-7.31	QHD43415.1	Pocket3	SARS-CoV-2	PDB	24
27	Complement Component 3		-7.3	P01024	Pocket1	human	PDB	12
28	ORF1ab 5325-5925 Helicase	Dimer	-7.29	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model	24
29	Heterogeneous nuclear ribonucleoprotein A1		-7.26	P09651	Pocket2	human	PDB	19
30	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-7.24	P53779	Pocket1	human	PDB	25
31	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-7.18	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	23
32	Complement Component 5	Dimer	-7.17	P01031	Pocket3	human	PDB	16
33	Glycogen synthase kinase-3 beta		-7.12	P49841	Pocket1	human	PDB	26
34	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-7.11	P45983	Pocket1	human	Swiss-model	36
35	Nonstructural protein NS8	Dimer	-7.11	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	27
36	3C-like proteinase	MD	-7.09	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	11
37	Uridylate-specific endoribonuclease	Dimer	-7.07	QHD43415.1	Pocket2	SARS-CoV-2	PDB	27
38	Uridylate-specific endoribonuclease	Monomer	-7.06	QHD43415.1	Pocket1	SARS-CoV-2	PDB	27
39	Non-structural protein 6		-7.05	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	23
40	Furin		-7.03	P09958	Pocket1	human	PDB	21
41	3C-like proteinase	MD	-7.02	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	17
42	Nucleocapsid phosphoprotein	N terminal & Tetramer	-6.98	QHD43423.2	Pocket1	SARS-CoV-2	PDB	32
43	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-6.94	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	38
44	3C-like proteinase	Dimer	-6.92	QHD43415.1	Pocket1	SARS-CoV-2	PDB	26
45	Transmembrane protease serine 2		-6.92	O15393	Pocket2	human	Robetta	24
46	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-6.91	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	23
47	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-6.91	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	24
48	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-6.89	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	25
49	Papain-like protease	Monomer	-6.86	QHD43415.1	Pocket5	SARS-CoV-2	PDB	14
50	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-6.85	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	27
51	3C-like proteinase	MD	-6.84	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	15
52	RNA-dependent RNA polymerase	Only Nsp12 & MD	-6.84	P0DTD1	Pocket5	SARS-CoV-2	Molecular Dynamics	16
53	Nucleocapsid phosphoprotein	C terminal & Dimer	-6.82	P0DTC9	Pocket1	SARS-CoV-2	PDB	20
54	Spike protein-heptad repeat 1		-6.82	QHD43416.1	Pocket3	SARS-CoV-2	Swiss-model	12
55	Envelope protein	Pentamer	-6.8	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	27
56	RNA-dependent RNA polymerase		-6.77	QHD43415.1	Pocket19	SARS-CoV-2	PDB	16
57	Calnexin	+Ca	-6.76	P27823	Pocket4	human		16
58	Spike protein S2 subunit		-6.73	/	Pocket2	SARS-CoV-2	PDB	10
59	2'-O-Methyltransferase		-6.7	P0DTD1	Pocket10	SARS-CoV-2	PDB	10
60	Spike protein	Closed	-6.7	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	28
61	AP2-associated protein kinase 1		-6.7	Q2M2I8	Pocket1	human	PDB	27
62	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-6.68	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	13
63	Nucleocapsid phosphoprotein	C terminal & Monomer	-6.67	P0DTC9	Pocket1	SARS-CoV-2	PDB	35
64	Calnexin		-6.6	P27824	Pocket4	human	Swiss-model	26
65	Nucleocapsid phosphoprotein	C terminal	-6.58	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	29
66	Non-structural protein 7 + Non-structural protein 8	Complex	-6.55	P0DTC1	Pocket3	SARS-CoV-2	PDB	23
67	3C-like proteinase	Monomer	-6.49	QHD43415.1	Pocket3	SARS-CoV-2	PDB	13
68	Non-structural protein 10		-6.43	P0DTC1	Pocket1	SARS-CoV-2	PDB	27
69	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-6.41	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	24
70	RAC-gamma serine/threonine-protein kinase		-6.38	Q9Y243	Pocket1	human	PDB	17
71	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-6.37	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	25
72	Cyclophilin A		-6.34	P62937	Pocket1	human	PDB	31
73	Nonstructural protein NS8	Monomer	-6.29	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	16
74	3C-like proteinase	MD	-6.2	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	15
75	Cathepsin L		-6.13	P07711	Pocket2	human	PDB	28
76	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-6.07	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	22
77	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-6.04	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	9
78	Non-structural protein 9	Dimer	-6	QHD43415.1	Pocket1	SARS-CoV-2	PDB	25
79	Non-structural protein 9	Monomer	-5.95	QHD43415.1	Pocket1	SARS-CoV-2	PDB	30
80	Nucleocapsid phosphoprotein	N terminal & Monomer	-5.8	QHD43423.2	Pocket3	SARS-CoV-2	PDB	25
81	ORF7a protein		-5.75	P0DTC7	Pocket1	SARS-CoV-2	PDB	20
82	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-5.65	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	35
83	C type lectin domain family 4 member M		-5.37	Q9H2X3	Pocket1	human	PDB	34
84	ORF7a protein		-5.31	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	19
85	Envelope protein	Monomer	-5.27	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	25
86	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-5.24	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	36

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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