D3Targets-2019-nCoV

D3Docking

Job Title:JS_CU_AM

Job File:actamide1.sdf

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

Molecular Descriptors:Molecular Weight: 232.16
Lipid-Water partition: 2.55
Number of Hydrogen Bond Acceptors: 2
Number of Hydrogen Bond Donors: 2
Number of Rotatable Bonds: 4
Number of Heavy Atoms: 17
Number of Aliphatic Rings of a Molecular: 1
Number of Aromatic Rings of a Molecular: 1
Topological Polar Suface Area: 41.13
Druglikeness: Excellent

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	Dihydroorotate dehydrogenase		-8.85	Q02127	Pocket1	human	PDB	25
2	Spike protein	Open	-8.17	QHD43416.1	Pocket5	SARS-CoV-2	Swiss-model	2
3	RNA-dependent RNA polymerase	+RNA & +Mg	-8.13	QHD43415.1	Pocket6	SARS-CoV-2	PDB	33
4	ADP ribose phosphatase	Monomer	-8.06	QHD43415.1	Pocket1	SARS-CoV-2	PDB	18
5	ADP ribose phosphatase	Dimer	-8.05	QHD43415.1	Pocket2	SARS-CoV-2	PDB	18
6	cGMP-specific 3',5'-cyclic phosphodiesterase		-7.94	O76074	Pocket1	human	PDB	39
7	RAC-alpha serine/threonine-protein kinase		-7.8	P31749	Pocket1	human	PDB	39
8	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-7.79	P45984	Pocket1	human	Swiss-model	23
9	Complement Component 5	Monomer	-7.72	P01031	Pocket1	human	PDB	22
10	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-7.69	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	29
11	Tyrosine-protein kinase ABL2		-7.59	P42684	Pocket1	human	PDB	28
12	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-7.56	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	31
13	Spike protein	Open	-7.53	QHD43416.1	Pocket6	SARS-CoV-2	PDB	23
14	Caveolin-2		-7.42	P51636	Pocket1	human	Robetta	28
15	ORF1ab 5325-5925 Helicase	Dimer	-7.39	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	17
16	Complement Component 5	Dimer	-7.39	P01031	Pocket1	human	PDB	26
17	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-7.38	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	27
18	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-7.22	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	27
19	Heterogeneous nuclear ribonucleoprotein A1		-7.2	P09651	Pocket1	human	PDB	29
20	Non-structural protein 4		-7.2	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	33
21	Non-structural protein 2		-7.19	QHD43415.1	Pocket4	SARS-CoV-2	Robetta	40
22	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-7.05	P53779	Pocket1	human	PDB	30
23	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-7.04	P45983	Pocket1	human	Swiss-model	38
24	Non-structural protein 6		-7.04	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	23
25	RAC-beta serine/threonine-protein kinase		-7.04	P31751	Pocket1	human	PDB	32
26	Envelope protein	Pentamer	-6.99	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	25
27	Complement Component 3		-6.99	P01024	Pocket15	human	PDB	10
28	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-6.96	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	24
29	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-6.96	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	24
30	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-6.96	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	38
31	Uridylate-specific endoribonuclease	Dimer	-6.93	QHD43415.1	Pocket3	SARS-CoV-2	PDB	29
32	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-6.93	/	Pocket1	human	PDB	26
33	RNA-dependent RNA polymerase	Only Nsp12 & MD	-6.93	P0DTD1	Pocket3	SARS-CoV-2	Molecular Dynamics	29
34	Uridylate-specific endoribonuclease	Monomer	-6.91	QHD43415.1	Pocket1	SARS-CoV-2	PDB	31
35	3C-like proteinase	Monomer	-6.9	QHD43415.1	Pocket2	SARS-CoV-2	PDB	14
36	Nucleocapsid phosphoprotein	N terminal	-6.89	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	34
37	Spike protein	Closed	-6.87	QHD43416.1	Pocket2	SARS-CoV-2	PDB	36
38	Eukaryotic initiation factor 4A-I		-6.85	P60842	Pocket3	human	PDB	30
39	Disintegrin and metalloproteinase domain-containing protein 17		-6.8	P78536	Pocket1	human	Swiss-model	37
40	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-6.77	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	18
41	Calnexin		-6.75	P27824	Pocket4	human	Swiss-model	17
42	Nucleocapsid phosphoprotein	N terminal & Tetramer	-6.74	QHD43423.2	Pocket1	SARS-CoV-2	PDB	40
43	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-6.7	P78536	Pocket1	human		43
44	Non-structural protein 7 + Non-structural protein 8	Complex	-6.7	P0DTC1	Pocket1	SARS-CoV-2	PDB	20
45	3C-like proteinase	MD	-6.69	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	28
46	Glycogen synthase kinase-3 beta		-6.69	P49841	Pocket1	human	PDB	38
47	Nucleocapsid phosphoprotein	C terminal	-6.68	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	29
48	Furin		-6.64	P09958	Pocket1	human	PDB	35
49	Angiotensin converting enzyme 2		-6.61	P59594	Pocket1	human	PDB	34
50	Papain-like proteinase	Trimer	-6.6	QHD43415.1	Pocket3	SARS-CoV-2	PDB	40
51	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-6.59	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	27
52	3C-like proteinase	MD	-6.59	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	22
53	3C-like proteinase	Dimer	-6.58	QHD43415.1	Pocket2	SARS-CoV-2	PDB	30
54	Calnexin	+Ca	-6.58	P27823	Pocket4	human		21
55	Spike protein	Closed	-6.57	QHD43416.1	Pocket5	SARS-CoV-2	Swiss-model	19
56	Nucleocapsid phosphoprotein	C terminal & Monomer	-6.54	P0DTC9	Pocket1	SARS-CoV-2	PDB	36
57	Transmembrane protease serine 2		-6.53	O15393	Pocket3	human	Robetta	24
58	Papain-like protease	Monomer	-6.52	QHD43415.1	Pocket5	SARS-CoV-2	PDB	21
59	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-6.51	QHD43415.1	Pocket5	SARS-CoV-2	Swiss-model	32
60	Spike protein S2 subunit		-6.46	/	Pocket2	SARS-CoV-2	PDB	17
61	3C-like proteinase	MD	-6.46	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	25
62	Nucleocapsid phosphoprotein	C terminal & Dimer	-6.45	P0DTC9	Pocket1	SARS-CoV-2	PDB	29
63	RNA-dependent RNA polymerase		-6.44	QHD43415.1	Pocket10	SARS-CoV-2	PDB	7
64	2'-O-Methyltransferase		-6.42	P0DTD1	Pocket1	SARS-CoV-2	PDB	34
65	AP2-associated protein kinase 1		-6.42	Q2M2I8	Pocket5	human	PDB	25
66	Non-structural protein 10		-6.39	P0DTC1	Pocket1	SARS-CoV-2	PDB	29
67	3C-like proteinase	MD	-6.38	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	26
68	Cyclophilin A		-6.32	P62937	Pocket1	human	PDB	31
69	Spike protein-heptad repeat 1		-6.3	QHD43416.1	Pocket3	SARS-CoV-2	Swiss-model	27
70	Non-structural protein 9	Dimer	-6.29	QHD43415.1	Pocket4	SARS-CoV-2	PDB	9
71	Non-structural protein 9	Monomer	-6.27	QHD43415.1	Pocket1	SARS-CoV-2	PDB	19
72	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-6.23	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	25
73	Cathepsin L		-6.18	P07711	Pocket2	human	PDB	26
74	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-6.06	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	33
75	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-6.02	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	27
76	RAC-gamma serine/threonine-protein kinase		-5.97	Q9Y243	Pocket1	human	PDB	27
77	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-5.73	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	19
78	C type lectin domain family 4 member M		-5.65	Q9H2X3	Pocket1	human	PDB	20
79	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-5.38	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	34
80	ORF7a protein		-5.38	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	17
81	ORF7a protein		-5.36	P0DTC7	Pocket1	SARS-CoV-2	PDB	32
82	Nucleocapsid phosphoprotein	N terminal & Monomer	-5.35	QHD43423.2	Pocket1	SARS-CoV-2	PDB	42
83	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-5.1	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	35
84	Envelope protein	Monomer	-5.09	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	29

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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