D3Targets-2019-nCoV

D3Docking

Job Title:Mol-2

Job File:Conformer3D_CID_72378.sdf

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

Molecular Descriptors:Molecular Weight: 287.12
Lipid-Water partition: 0.75
Number of Hydrogen Bond Acceptors: 5
Number of Hydrogen Bond Donors: 2
Number of Rotatable Bonds: 0
Number of Heavy Atoms: 21
Number of Aliphatic Rings of a Molecular: 4
Number of Aromatic Rings of a Molecular: 1
Topological Polar Suface Area: 62.16
Druglikeness: Excellent

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	cGMP-specific 3',5'-cyclic phosphodiesterase		-10.92	O76074	Pocket1	human	PDB	5
2	RAC-alpha serine/threonine-protein kinase		-10.11	P31749	Pocket1	human	PDB	7
3	Dihydroorotate dehydrogenase		-10.07	Q02127	Pocket1	human	PDB	9
4	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-9.76	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
5	RAC-beta serine/threonine-protein kinase		-9.56	P31751	Pocket1	human	PDB	2
6	Non-structural protein 2		-9.54	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	1
7	Nucleocapsid phosphoprotein	N terminal	-9.4	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	3
8	ADP ribose phosphatase	Dimer	-9.39	QHD43415.1	Pocket3	SARS-CoV-2	PDB	3
9	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-9.37	P53779	Pocket1	human	PDB	3
10	ADP ribose phosphatase	Monomer	-9.35	QHD43415.1	Pocket1	SARS-CoV-2	PDB	3
11	Uridylate-specific endoribonuclease	Monomer	-9.22	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
12	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-9.15	P45983	Pocket1	human	Swiss-model	2
13	Uridylate-specific endoribonuclease	Dimer	-9.08	QHD43415.1	Pocket3	SARS-CoV-2	PDB	2
14	Glycogen synthase kinase-3 beta		-8.97	P49841	Pocket1	human	PDB	4
15	Spike protein	Open	-8.96	QHD43416.1	Pocket8	SARS-CoV-2	PDB	2
16	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-8.92	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	7
17	ORF1ab 5325-5925 Helicase	Dimer	-8.9	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	3
18	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-8.89	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	6
19	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-8.88	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	11
20	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-8.87	P45984	Pocket1	human	Swiss-model	7
21	Non-structural protein 4		-8.85	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	7
22	Complement Component 5	Monomer	-8.8	P01031	Pocket1	human	PDB	8
23	Caveolin-2		-8.78	P51636	Pocket1	human	Robetta	12
24	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-8.75	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	3
25	Spike protein	Closed	-8.72	QHD43416.1	Pocket17	SARS-CoV-2	PDB	2
26	Tyrosine-protein kinase ABL2		-8.72	P42684	Pocket1	human	PDB	7
27	Complement Component 5	Dimer	-8.7	P01031	Pocket1	human	PDB	6
28	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-8.67	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
29	Complement Component 3		-8.66	P01024	Pocket4	human	PDB	1
30	Papain-like proteinase	Trimer	-8.61	QHD43415.1	Pocket1	SARS-CoV-2	PDB	6
31	RNA-dependent RNA polymerase	+RNA & +Mg	-8.59	QHD43415.1	Pocket6	SARS-CoV-2	PDB	16
32	Nucleocapsid phosphoprotein	N terminal & Tetramer	-8.53	QHD43423.2	Pocket1	SARS-CoV-2	PDB	5
33	Heterogeneous nuclear ribonucleoprotein A1		-8.51	P09651	Pocket1	human	PDB	7
34	Eukaryotic initiation factor 4A-I		-8.44	P60842	Pocket2	human	PDB	12
35	AP2-associated protein kinase 1		-8.37	Q2M2I8	Pocket1	human	PDB	4
36	Cyclophilin A		-8.35	P62937	Pocket1	human	PDB	3
37	Furin		-8.34	P09958	Pocket1	human	PDB	3
38	Spike protein	Closed	-8.28	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	4
39	Spike protein	Open	-8.25	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	10
40	Transmembrane protease serine 2		-8.15	O15393	Pocket1	human	Robetta	8
41	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-8.12	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
42	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-8.11	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
43	Calnexin		-8.06	P27824	Pocket4	human	Swiss-model	2
44	Calnexin	+Ca	-8.05	P27823	Pocket4	human		2
45	Spike protein S2 subunit		-7.98	/	Pocket2	SARS-CoV-2	PDB	2
46	3C-like proteinase	Dimer	-7.97	QHD43415.1	Pocket4	SARS-CoV-2	PDB	2
47	Angiotensin converting enzyme 2		-7.94	P59594	Pocket1	human	PDB	9
48	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-7.83	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	4
49	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-7.79	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	6
50	Cathepsin L		-7.75	P07711	Pocket2	human	PDB	4
51	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-7.71	/	Pocket1	human	PDB	10
52	3C-like proteinase	MD	-7.71	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
53	3C-like proteinase	Monomer	-7.68	QHD43415.1	Pocket1	SARS-CoV-2	PDB	3
54	RNA-dependent RNA polymerase		-7.66	QHD43415.1	Pocket5	SARS-CoV-2	PDB	3
55	3C-like proteinase	MD	-7.62	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	12
56	Non-structural protein 6		-7.59	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	14
57	3C-like proteinase	MD	-7.57	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	5
58	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-7.55	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	1
59	Envelope protein	Pentamer	-7.48	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	19
60	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-7.42	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	7
61	Non-structural protein 9	Dimer	-7.25	QHD43415.1	Pocket2	SARS-CoV-2	PDB	6
62	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-7.18	P78536	Pocket1	human		21
63	Disintegrin and metalloproteinase domain-containing protein 17		-7.11	P78536	Pocket1	human	Swiss-model	24
64	Nucleocapsid phosphoprotein	N terminal & Monomer	-7.09	QHD43423.2	Pocket1	SARS-CoV-2	PDB	4
65	3C-like proteinase	MD	-7.08	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	13
66	RAC-gamma serine/threonine-protein kinase		-7.06	Q9Y243	Pocket1	human	PDB	9
67	Nucleocapsid phosphoprotein	C terminal	-7.05	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	21
68	Papain-like protease	Monomer	-7.02	QHD43415.1	Pocket5	SARS-CoV-2	PDB	10
69	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-6.94	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	11
70	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-6.65	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	5
71	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-6.64	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	15
72	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-6.57	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	4
73	Spike protein-heptad repeat 1		-6.51	QHD43416.1	Pocket10	SARS-CoV-2	Swiss-model	14
74	Non-structural protein 9	Monomer	-6.49	QHD43415.1	Pocket1	SARS-CoV-2	PDB	13
75	C type lectin domain family 4 member M		-6.35	Q9H2X3	Pocket1	human	PDB	5
76	Envelope protein	Monomer	-5.49	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	21
77	ORF7a protein		-5.42	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	16

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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