D3Targets-2019-nCoV

D3Docking

Job Title:comap6

Job File:comap6.sdf

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

Molecular Descriptors:Molecular Weight: 257.14
Lipid-Water partition: 2.97
Number of Hydrogen Bond Acceptors: 2
Number of Hydrogen Bond Donors: 1
Number of Rotatable Bonds: 3
Number of Heavy Atoms: 19
Number of Aliphatic Rings of a Molecular: 1
Number of Aromatic Rings of a Molecular: 1
Topological Polar Suface Area: 40.54
Druglikeness: Excellent

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	Dihydroorotate dehydrogenase		-9.41	Q02127	Pocket1	human	PDB	16
2	cGMP-specific 3',5'-cyclic phosphodiesterase		-9.26	O76074	Pocket1	human	PDB	21
3	RAC-alpha serine/threonine-protein kinase		-9.13	P31749	Pocket1	human	PDB	16
4	RNA-dependent RNA polymerase	+RNA & +Mg	-9.05	QHD43415.1	Pocket6	SARS-CoV-2	PDB	8
5	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-9.02	P45984	Pocket1	human	Swiss-model	6
6	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-9.01	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	9
7	Tyrosine-protein kinase ABL2		-8.92	P42684	Pocket1	human	PDB	5
8	ADP ribose phosphatase	Monomer	-8.82	QHD43415.1	Pocket1	SARS-CoV-2	PDB	7
9	ADP ribose phosphatase	Dimer	-8.81	QHD43415.1	Pocket2	SARS-CoV-2	PDB	7
10	Eukaryotic initiation factor 4A-I		-8.55	P60842	Pocket2	human	PDB	9
11	Non-structural protein 2		-8.48	QHD43415.1	Pocket4	SARS-CoV-2	Robetta	19
12	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-8.47	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model	2
13	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-8.47	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model	2
14	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-8.38	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	10
15	Complement Component 5	Monomer	-8.19	P01031	Pocket1	human	PDB	15
16	Spike protein	Open	-8.18	QHD43416.1	Pocket2	SARS-CoV-2	PDB	14
17	Nucleocapsid phosphoprotein	C terminal & Monomer	-8.15	P0DTC9	Pocket1	SARS-CoV-2	PDB	14
18	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-8.12	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	19
19	ORF1ab 5325-5925 Helicase	Dimer	-8.06	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model	10
20	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-8.04	QHD43415.1	Pocket5	SARS-CoV-2	Swiss-model	8
21	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-8.03	P45983	Pocket1	human	Swiss-model	20
22	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-8	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	18
23	Spike protein	Open	-7.99	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	13
24	Non-structural protein 4		-7.96	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	19
25	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-7.93	P53779	Pocket1	human	PDB	16
26	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-7.91	P78536	Pocket1	human		10
27	Non-structural protein 6		-7.9	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	7
28	Spike protein	Closed	-7.89	QHD43416.1	Pocket1	SARS-CoV-2	PDB	11
29	Nucleocapsid phosphoprotein	N terminal & Tetramer	-7.88	QHD43423.2	Pocket1	SARS-CoV-2	PDB	16
30	Envelope protein	Pentamer	-7.85	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	14
31	Disintegrin and metalloproteinase domain-containing protein 17		-7.84	P78536	Pocket1	human	Swiss-model	9
32	Nucleocapsid phosphoprotein	N terminal	-7.84	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	22
33	Caveolin-2		-7.82	P51636	Pocket1	human	Robetta	23
34	Papain-like proteinase	Trimer	-7.81	QHD43415.1	Pocket3	SARS-CoV-2	PDB	9
35	Uridylate-specific endoribonuclease	Dimer	-7.76	QHD43415.1	Pocket2	SARS-CoV-2	PDB	12
36	Nonstructural protein NS8	Dimer	-7.71	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	13
37	RAC-beta serine/threonine-protein kinase		-7.66	P31751	Pocket1	human	PDB	16
38	3C-like proteinase	Dimer	-7.62	QHD43415.1	Pocket2	SARS-CoV-2	PDB	13
39	Complement Component 5	Dimer	-7.61	P01031	Pocket11	human	PDB	5
40	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-7.56	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	10
41	Glycogen synthase kinase-3 beta		-7.55	P49841	Pocket1	human	PDB	19
42	Nucleocapsid phosphoprotein	C terminal	-7.55	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	13
43	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-7.53	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	10
44	Heterogeneous nuclear ribonucleoprotein A1		-7.53	P09651	Pocket2	human	PDB	14
45	Furin		-7.48	P09958	Pocket1	human	PDB	15
46	Complement Component 3		-7.48	P01024	Pocket8	human	PDB	4
47	RNA-dependent RNA polymerase	Only Nsp12 & MD	-7.46	P0DTD1	Pocket3	SARS-CoV-2	Molecular Dynamics	18
48	Uridylate-specific endoribonuclease	Monomer	-7.41	QHD43415.1	Pocket1	SARS-CoV-2	PDB	19
49	Spike protein	Closed	-7.38	QHD43416.1	Pocket6	SARS-CoV-2	Swiss-model	6
50	RNA-dependent RNA polymerase		-7.35	QHD43415.1	Pocket2	SARS-CoV-2	PDB	8
51	Angiotensin converting enzyme 2		-7.34	P59594	Pocket1	human	PDB	16
52	Nonstructural protein NS8	Monomer	-7.28	A0A6C0N6C6	Pocket2	SARS-CoV-2	PDB	12
53	Spike protein S2 subunit		-7.26	/	Pocket2	SARS-CoV-2	PDB	3
54	Non-structural protein 7 + Non-structural protein 8	Complex	-7.2	P0DTC1	Pocket3	SARS-CoV-2	PDB	11
55	AP2-associated protein kinase 1		-7.18	Q2M2I8	Pocket1	human	PDB	18
56	Non-structural protein 10		-7.16	P0DTC1	Pocket1	SARS-CoV-2	PDB	11
57	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-7.16	/	Pocket1	human	PDB	23
58	Cathepsin L		-7.06	P07711	Pocket1	human	PDB	5
59	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-7.03	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	9
60	Spike protein-heptad repeat 1		-7	QHD43416.1	Pocket3	SARS-CoV-2	Swiss-model	10
61	Non-structural protein 9	Dimer	-6.99	QHD43415.1	Pocket2	SARS-CoV-2	PDB	11
62	Transmembrane protease serine 2		-6.96	O15393	Pocket3	human	Robetta	18
63	Nucleocapsid phosphoprotein	C terminal & Dimer	-6.89	P0DTC9	Pocket1	SARS-CoV-2	PDB	17
64	2'-O-Methyltransferase		-6.89	P0DTD1	Pocket1	SARS-CoV-2	PDB	23
65	3C-like proteinase	MD	-6.82	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	15
66	3C-like proteinase	MD	-6.75	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	16
67	Non-structural protein 9	Monomer	-6.73	QHD43415.1	Pocket1	SARS-CoV-2	PDB	9
68	3C-like proteinase	MD	-6.7	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	28
69	3C-like proteinase	MD	-6.67	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	21
70	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-6.65	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	18
71	Nucleocapsid phosphoprotein	N terminal & Monomer	-6.63	QHD43423.2	Pocket1	SARS-CoV-2	PDB	8
72	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-6.62	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	9
73	RAC-gamma serine/threonine-protein kinase		-6.51	Q9Y243	Pocket1	human	PDB	16
74	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-6.49	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	24
75	Papain-like protease	Monomer	-6.48	QHD43415.1	Pocket5	SARS-CoV-2	PDB	21
76	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-6.33	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	13
77	Calnexin	+Ca	-6.32	P27823	Pocket4	human		29
78	Calnexin		-6.3	P27824	Pocket4	human	Swiss-model	37
79	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-6.28	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	22
80	3C-like proteinase	Monomer	-6.26	QHD43415.1	Pocket2	SARS-CoV-2	PDB	38
81	Cyclophilin A		-6.21	P62937	Pocket1	human	PDB	36
82	C type lectin domain family 4 member M		-6.12	Q9H2X3	Pocket1	human	PDB	13
83	Envelope protein	Monomer	-5.87	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	9
84	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-5.86	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	12
85	ORF7a protein		-5.85	P0DTC7	Pocket1	SARS-CoV-2	PDB	18
86	ORF7a protein		-5.14	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	27

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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