D3Targets-2019-nCoV

D3Docking

Job Title:title_200807131601

Job File:remd.sdf

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

Molecular Descriptors:Molecular Weight: 602.23
Lipid-Water partition: 2.31
Number of Hydrogen Bond Acceptors: 13
Number of Hydrogen Bond Donors: 4
Number of Rotatable Bonds: 13
Number of Heavy Atoms: 42
Number of Aliphatic Rings of a Molecular: 1
Number of Aromatic Rings of a Molecular: 3
Topological Polar Suface Area: 203.55
Druglikeness: Maybe bad

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	cGMP-specific 3',5'-cyclic phosphodiesterase		-11.28	O76074	Pocket1	human	PDB	3
2	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-9.82	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
3	RNA-dependent RNA polymerase	+RNA & +Mg	-9.72	QHD43415.1	Pocket6	SARS-CoV-2	PDB	4
4	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-9.64	P53779	Pocket1	human	PDB	2
5	3C-like proteinase	Dimer	-9.51	QHD43415.1	Pocket2	SARS-CoV-2	PDB	2
6	Non-structural protein 4		-9.4	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	4
7	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-9.38	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
8	ADP ribose phosphatase	Monomer	-9.33	QHD43415.1	Pocket1	SARS-CoV-2	PDB	3
9	Caveolin-2		-9.13	P51636	Pocket1	human	Robetta	7
10	Heterogeneous nuclear ribonucleoprotein A1		-9.06	P09651	Pocket1	human	PDB	3
11	Spike protein	Open	-9	QHD43416.1	Pocket2	SARS-CoV-2	PDB	4
12	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-8.96	P45984	Pocket1	human	Swiss-model	7
13	Nucleocapsid phosphoprotein	N terminal	-8.92	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	8
14	Non-structural protein 2		-8.91	QHD43415.1	Pocket4	SARS-CoV-2	Robetta	12
15	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-8.89	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	2
16	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-8.89	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	2
17	Nucleocapsid phosphoprotein	N terminal & Tetramer	-8.81	QHD43423.2	Pocket2	SARS-CoV-2	PDB	2
18	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-8.76	QHD43415.1	Pocket5	SARS-CoV-2	Swiss-model	3
19	Spike protein	Closed	-8.75	QHD43416.1	Pocket2	SARS-CoV-2	PDB	7
20	Dihydroorotate dehydrogenase		-8.74	Q02127	Pocket2	human	PDB	7
21	ADP ribose phosphatase	Dimer	-8.68	QHD43415.1	Pocket2	SARS-CoV-2	PDB	8
22	Complement Component 5	Dimer	-8.66	P01031	Pocket1	human	PDB	6
23	Complement Component 5	Monomer	-8.62	P01031	Pocket1	human	PDB	8
24	Glycogen synthase kinase-3 beta		-8.57	P49841	Pocket1	human	PDB	7
25	RNA-dependent RNA polymerase	Only Nsp12 & MD	-8.56	P0DTD1	Pocket4	SARS-CoV-2	Molecular Dynamics	2
26	RAC-alpha serine/threonine-protein kinase		-8.55	P31749	Pocket1	human	PDB	19
27	ORF1ab 5325-5925 Helicase	Dimer	-8.5	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	8
28	RNA-dependent RNA polymerase		-8.48	QHD43415.1	Pocket4	SARS-CoV-2	PDB	3
29	Transmembrane protease serine 2		-8.48	O15393	Pocket1	human	Robetta	3
30	3C-like proteinase	MD	-8.46	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	3
31	Furin		-8.45	P09958	Pocket1	human	PDB	3
32	Uridylate-specific endoribonuclease	Dimer	-8.35	QHD43415.1	Pocket2	SARS-CoV-2	PDB	9
33	Uridylate-specific endoribonuclease	Monomer	-8.28	QHD43415.1	Pocket1	SARS-CoV-2	PDB	9
34	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-8.26	/	Pocket1	human	PDB	5
35	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-8.23	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	17
36	AP2-associated protein kinase 1		-8.22	Q2M2I8	Pocket5	human	PDB	2
37	Complement Component 3		-8.22	P01024	Pocket2	human	PDB	3
38	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-8.22	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
39	Spike protein	Closed	-8.18	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	5
40	Papain-like proteinase	Trimer	-8.17	QHD43415.1	Pocket1	SARS-CoV-2	PDB	11
41	Eukaryotic initiation factor 4A-I		-8.16	P60842	Pocket2	human	PDB	20
42	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-8.15	P78536	Pocket1	human		7
43	Angiotensin converting enzyme 2		-8.11	P59594	Pocket1	human	PDB	8
44	Tyrosine-protein kinase ABL2		-7.99	P42684	Pocket1	human	PDB	19
45	2'-O-Methyltransferase		-7.98	P0DTD1	Pocket7	SARS-CoV-2	PDB	2
46	Nucleocapsid phosphoprotein	C terminal & Monomer	-7.96	P0DTC9	Pocket1	SARS-CoV-2	PDB	15
47	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-7.92	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
48	Spike protein S2 subunit		-7.9	/	Pocket1	SARS-CoV-2	PDB	5
49	Envelope protein	Pentamer	-7.89	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	14
50	Disintegrin and metalloproteinase domain-containing protein 17		-7.79	P78536	Pocket1	human	Swiss-model	10
51	3C-like proteinase	Monomer	-7.77	QHD43415.1	Pocket5	SARS-CoV-2	PDB	3
52	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-7.74	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	6
53	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-7.68	P45983	Pocket1	human	Swiss-model	24
54	RAC-beta serine/threonine-protein kinase		-7.66	P31751	Pocket1	human	PDB	16
55	Nucleocapsid phosphoprotein	C terminal & Dimer	-7.64	P0DTC9	Pocket7	SARS-CoV-2	PDB	1
56	Non-structural protein 6		-7.63	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	12
57	3C-like proteinase	MD	-7.62	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
58	Non-structural protein 7 + Non-structural protein 8	Complex	-7.59	P0DTC1	Pocket1	SARS-CoV-2	PDB	4
59	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-7.57	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	2
60	Spike protein	Open	-7.53	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	23
61	Nucleocapsid phosphoprotein	C terminal	-7.37	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	13
62	Spike protein-heptad repeat 1		-7.35	QHD43416.1	Pocket3	SARS-CoV-2	Swiss-model	9
63	C type lectin domain family 4 member M		-7.32	Q9H2X3	Pocket1	human	PDB	2
64	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-7.32	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	4
65	Non-structural protein 10		-7.32	P0DTC1	Pocket1	SARS-CoV-2	PDB	10
66	3C-like proteinase	MD	-7.19	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	3
67	3C-like proteinase	MD	-7.18	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	10
68	Cathepsin L		-7.13	P07711	Pocket1	human	PDB	4
69	Nucleocapsid phosphoprotein	N terminal & Monomer	-7.11	QHD43423.2	Pocket1	SARS-CoV-2	PDB	4
70	RAC-gamma serine/threonine-protein kinase		-7.09	Q9Y243	Pocket1	human	PDB	9
71	Calnexin		-7.06	P27824	Pocket2	human	Swiss-model	2
72	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-6.92	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	10
73	Non-structural protein 9	Dimer	-6.86	QHD43415.1	Pocket4	SARS-CoV-2	PDB	4
74	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-6.86	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	10
75	Papain-like protease	Monomer	-6.86	QHD43415.1	Pocket1	SARS-CoV-2	PDB	6
76	Cyclophilin A		-6.76	P62937	Pocket1	human	PDB	16
77	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-6.68	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	21
78	Calnexin	+Ca	-6.53	P27823	Pocket2	human		4
79	Envelope protein	Monomer	-6.49	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	3
80	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-6.46	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	5
81	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-6.28	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	13
82	Non-structural protein 9	Monomer	-5.83	QHD43415.1	Pocket3	SARS-CoV-2	PDB	8
83	ORF7a protein		-5.73	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	10
84	ORF7a protein		-5.41	P0DTC7	Pocket1	SARS-CoV-2	PDB	31

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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