D3Targets-2019-nCoV

D3Docking

Job Title:job1_ligand

Job File:ligand1.mol2

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

Molecular Descriptors:Molecular Weight: 299.13
Lipid-Water partition: 2.12
Number of Hydrogen Bond Acceptors: 4
Number of Hydrogen Bond Donors: 1
Number of Rotatable Bonds: 5
Number of Heavy Atoms: 21
Number of Aliphatic Rings of a Molecular: 1
Number of Aromatic Rings of a Molecular: 1
Topological Polar Suface Area: 47.56
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	-8.91	QHD43415.1	Pocket6	SARS-CoV-2	PDB	10
2	Sigma-1 receptor		-8.22	Q99720	Pocket2	human	PDB	34
3	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-8.12	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	24
4	1-phosphatidylinositol 3-phosphate 5-kinase		-7.98	Q9Y2I7	Pocket7	human	PDB	25
5	Elongation factor 1-alpha 1		-7.97	P68104	Pocket5	human	PDB	13
6	RAC-alpha serine/threonine-protein kinase		-7.95	P31749	Pocket1	human	PDB	33
7	cGMP-specific 3',5'-cyclic phosphodiesterase		-7.85	O76074	Pocket1	human	PDB	41
8	Envelope protein	Pentamer	-7.61	P0DTC4	Pocket1	SARS-CoV-2	PDB	24
9	Non-structural protein 2		-7.57	QHD43415.1	Pocket4	SARS-CoV-2	Robetta	28
10	Spike protein	Closed	-7.51	QHD43416.1	Pocket6	SARS-CoV-2	PDB	10
11	Dihydroorotate dehydrogenase		-7.5	Q02127	Pocket1	human	PDB	51
12	Spike protein	Open	-7.48	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	24
13	Caveolin-2		-7.44	P51636	Pocket1	human	Robetta	27
14	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-7.39	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	35
15	Spike protein	Open	-7.39	QHD43416.1	Pocket6	SARS-CoV-2	PDB	24
16	Non-structural protein 6		-7.38	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	17
17	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-7.37	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	27
18	Uridylate-specific endoribonuclease	Monomer	-7.26	QHD43415.1	Pocket1	SARS-CoV-2	PDB	22
19	Uridylate-specific endoribonuclease	Dimer	-7.24	QHD43415.1	Pocket2	SARS-CoV-2	PDB	20
20	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-7.2	P45983	Pocket1	human	Swiss-model	34
21	ADP ribose phosphatase	Monomer	-7.19	QHD43415.1	Pocket1	SARS-CoV-2	PDB	38
22	Nucleocapsid phosphoprotein	N terminal	-7.18	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	29
23	Eukaryotic initiation factor 4A-I		-7.17	P60842	Pocket3	human	PDB	20
24	Tyrosine-protein kinase ABL2		-7.15	P42684	Pocket1	human	PDB	38
25	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-7.15	P53779	Pocket1	human	PDB	28
26	Spike protein S2 subunit		-7.12	/	Pocket2	SARS-CoV-2	PDB	3
27	ORF1ab 5325-5925 Helicase	Dimer	-7.11	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model	30
28	ADP ribose phosphatase	Dimer	-7.06	QHD43415.1	Pocket2	SARS-CoV-2	PDB	41
29	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-6.99	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	33
30	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-6.98	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	38
31	Nonstructural protein NS8	Dimer	-6.97	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	30
32	Non-structural protein 4		-6.97	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	39
33	AP2-associated protein kinase 1		-6.97	Q2M2I8	Pocket6	human	PDB	4
34	Nucleocapsid phosphoprotein	N terminal & Tetramer	-6.92	QHD43423.2	Pocket2	SARS-CoV-2	PDB	33
35	Calnexin		-6.9	P27824	Pocket4	human	Swiss-model	13
36	RAC-beta serine/threonine-protein kinase		-6.9	P31751	Pocket1	human	PDB	37
37	Papain-like proteinase	Trimer	-6.89	QHD43415.1	Pocket1	SARS-CoV-2	PDB	28
38	Glycogen synthase kinase-3 beta		-6.88	P49841	Pocket1	human	PDB	31
39	Complement Component 5	Monomer	-6.88	P01031	Pocket1	human	PDB	42
40	Transmembrane protease serine 2		-6.87	O15393	Pocket7	human	Robetta	15
41	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-6.86	P78536	Pocket1	human		37
42	Nucleocapsid phosphoprotein	C terminal & Monomer	-6.81	P0DTC9	Pocket1	SARS-CoV-2	PDB	30
43	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-6.78	P45984	Pocket1	human	Swiss-model	44
44	2'-O-Methyltransferase		-6.74	P0DTD1	Pocket3	SARS-CoV-2	PDB	15
45	3C-like proteinase	Dimer	-6.73	QHD43415.1	Pocket1	SARS-CoV-2	PDB	28
46	Disintegrin and metalloproteinase domain-containing protein 17		-6.73	P78536	Pocket1	human	Swiss-model	39
47	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-6.72	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	31
48	3C-like proteinase	Monomer	-6.7	QHD43415.1	Pocket2	SARS-CoV-2	PDB	17
49	Heterogeneous nuclear ribonucleoprotein A1		-6.69	P09651	Pocket1	human	PDB	42
50	Non-structural protein 10		-6.65	P0DTC1	Pocket1	SARS-CoV-2	PDB	24
51	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-6.63	/	Pocket1	human	PDB	33
52	Calnexin	+Ca	-6.62	P27823	Pocket4	human		21
53	Heat shock protein 90		-6.61	P07900	Pocket3	human	PDB	27
54	RNA-dependent RNA polymerase	Only Nsp12 & MD	-6.59	P0DTD1	Pocket8	SARS-CoV-2	Molecular Dynamics	7
55	3C-like proteinase	MD	-6.58	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	19
56	Complement Component 5	Dimer	-6.58	P01031	Pocket3	human	PDB	30
57	Papain-like protease	Monomer	-6.56	QHD43415.1	Pocket5	SARS-CoV-2	PDB	21
58	RAC-gamma serine/threonine-protein kinase		-6.5	Q9Y243	Pocket1	human	PDB	16
59	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-6.48	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	27
60	Nonstructural protein NS8	Monomer	-6.47	A0A6C0N6C6	Pocket2	SARS-CoV-2	PDB	30
61	3C-like proteinase	MD	-6.46	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	31
62	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-6.45	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	35
63	Angiotensin converting enzyme 2		-6.45	P59594	Pocket1	human	PDB	38
64	Non-structural protein 7 + Non-structural protein 8	Complex	-6.44	P0DTC1	Pocket1	SARS-CoV-2	PDB	27
65	Envelope protein	Pentamer	-6.42	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	39
66	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-6.42	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	35
67	RNA-dependent RNA polymerase		-6.31	QHD43415.1	Pocket4	SARS-CoV-2	PDB	30
68	Nucleocapsid phosphoprotein	C terminal & Dimer	-6.31	P0DTC9	Pocket3	SARS-CoV-2	PDB	22
69	Nucleocapsid phosphoprotein	C terminal	-6.27	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	34
70	Complement Component 3		-6.27	P01024	Pocket5	human	PDB	13
71	Furin		-6.25	P09958	Pocket1	human	PDB	41
72	Spike protein	Closed	-6.19	QHD43416.1	Pocket20	SARS-CoV-2	Swiss-model	11
73	Non-structural protein 9	Dimer	-6.12	QHD43415.1	Pocket3	SARS-CoV-2	PDB	25
74	Non-structural protein 9	Monomer	-6.11	QHD43415.1	Pocket1	SARS-CoV-2	PDB	24
75	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-6.07	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	44
76	Spike protein-heptad repeat 1		-6.03	QHD43416.1	Pocket11	SARS-CoV-2	Swiss-model	24
77	3C-like proteinase	MD	-6	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	27
78	Cathepsin L		-5.99	P07711	Pocket2	human	PDB	30
79	3C-like proteinase	MD	-5.99	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	35
80	Tyrosine-protein kinase receptor UFO		-5.98	P30530	Pocket2	human	PDB	38
81	Cyclophilin A		-5.95	P62937	Pocket1	human	PDB	45
82	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-5.91	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	30
83	Nucleocapsid phosphoprotein	N terminal & Monomer	-5.89	QHD43423.2	Pocket3	SARS-CoV-2	PDB	24
84	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-5.78	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	41
85	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-5.77	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	15
86	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-5.71	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	27
87	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-5.7	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	42
88	Guanylate kinase		-5.51	Q16774	Pocket2	human	PDB	19
89	C type lectin domain family 4 member M		-5.31	Q9H2X3	Pocket1	human	PDB	35
90	Basigin		-5.28	P35613	Pocket2	human	PDB	39
91	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-5.24	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	36
92	Envelope protein	Monomer	-5.12	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	27
93	ORF7a protein		-4.99	P0DTC7	Pocket1	SARS-CoV-2	PDB	41
94	ORF7a protein		-4.46	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	63

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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