D3Targets-2019-nCoV

D3Docking

Job Title:hits2

Job File:hit2.sdf

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

Molecular Descriptors:Molecular Weight: 267.16
Lipid-Water partition: 2.77
Number of Hydrogen Bond Acceptors: 3
Number of Hydrogen Bond Donors: 1
Number of Rotatable Bonds: 5
Number of Heavy Atoms: 19
Number of Aliphatic Rings of a Molecular: 0
Number of Aromatic Rings of a Molecular: 1
Topological Polar Suface Area: 38.33
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	-8.31	QHD43415.1	Pocket6	SARS-CoV-2	PDB	24
2	cGMP-specific 3',5'-cyclic phosphodiesterase		-8.25	O76074	Pocket1	human	PDB	36
3	1-phosphatidylinositol 3-phosphate 5-kinase		-7.91	Q9Y2I7	Pocket3	human	PDB	33
4	RAC-alpha serine/threonine-protein kinase		-7.77	P31749	Pocket1	human	PDB	39
5	Non-structural protein 2		-7.69	QHD43415.1	Pocket4	SARS-CoV-2	Robetta	25
6	Sigma-1 receptor		-7.66	Q99720	Pocket2	human	PDB	44
7	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-7.59	P78536	Pocket1	human		15
8	Tyrosine-protein kinase ABL2		-7.53	P42684	Pocket1	human	PDB	28
9	ORF1ab 5325-5925 Helicase	Dimer	-7.42	QHD43415.1	Pocket5	SARS-CoV-2	Swiss-model	26
10	Eukaryotic initiation factor 4A-I		-7.39	P60842	Pocket2	human	PDB	29
11	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-7.37	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	34
12	Disintegrin and metalloproteinase domain-containing protein 17		-7.27	P78536	Pocket1	human	Swiss-model	21
13	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-7.26	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	23
14	RNA-dependent RNA polymerase	Only Nsp12 & MD	-7.2	P0DTD1	Pocket3	SARS-CoV-2	Molecular Dynamics	26
15	Caveolin-2		-7.18	P51636	Pocket1	human	Robetta	38
16	Elongation factor 1-alpha 1		-7.18	P68104	Pocket5	human	PDB	29
17	Dihydroorotate dehydrogenase		-7.13	Q02127	Pocket1	human	PDB	59
18	Spike protein	Open	-7.11	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	29
19	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-7.11	P53779	Pocket1	human	PDB	29
20	Envelope protein	Pentamer	-7.1	P0DTC4	Pocket1	SARS-CoV-2	PDB	34
21	Spike protein	Closed	-7.03	QHD43416.1	Pocket1	SARS-CoV-2	PDB	28
22	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-6.99	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	43
23	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-6.94	P45983	Pocket1	human	Swiss-model	38
24	RAC-beta serine/threonine-protein kinase		-6.87	P31751	Pocket1	human	PDB	38
25	Spike protein	Open	-6.86	QHD43416.1	Pocket6	SARS-CoV-2	PDB	32
26	Nucleocapsid phosphoprotein	N terminal	-6.86	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	34
27	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-6.77	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	40
28	Nucleocapsid phosphoprotein	N terminal & Tetramer	-6.76	QHD43423.2	Pocket2	SARS-CoV-2	PDB	39
29	Heterogeneous nuclear ribonucleoprotein A1		-6.76	P09651	Pocket1	human	PDB	40
30	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-6.69	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	32
31	3C-like proteinase	Monomer	-6.68	QHD43415.1	Pocket2	SARS-CoV-2	PDB	18
32	ADP ribose phosphatase	Dimer	-6.64	QHD43415.1	Pocket2	SARS-CoV-2	PDB	53
33	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-6.63	P45984	Pocket1	human	Swiss-model	51
34	Papain-like proteinase	Trimer	-6.62	QHD43415.1	Pocket1	SARS-CoV-2	PDB	34
35	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-6.6	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	24
36	ADP ribose phosphatase	Monomer	-6.6	QHD43415.1	Pocket1	SARS-CoV-2	PDB	55
37	Non-structural protein 6		-6.54	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	31
38	Complement Component 5	Dimer	-6.53	P01031	Pocket1	human	PDB	44
39	Non-structural protein 4		-6.52	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	48
40	Uridylate-specific endoribonuclease	Dimer	-6.52	QHD43415.1	Pocket3	SARS-CoV-2	PDB	43
41	Glycogen synthase kinase-3 beta		-6.5	P49841	Pocket1	human	PDB	41
42	Nucleocapsid phosphoprotein	C terminal & Monomer	-6.48	P0DTC9	Pocket1	SARS-CoV-2	PDB	37
43	Complement Component 5	Monomer	-6.48	P01031	Pocket1	human	PDB	51
44	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-6.47	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	27
45	Uridylate-specific endoribonuclease	Monomer	-6.47	QHD43415.1	Pocket1	SARS-CoV-2	PDB	46
46	Envelope protein	Pentamer	-6.46	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	38
47	Complement Component 3		-6.46	P01024	Pocket2	human	PDB	26
48	Calnexin		-6.44	P27824	Pocket4	human	Swiss-model	29
49	Furin		-6.39	P09958	Pocket1	human	PDB	39
50	3C-like proteinase	Dimer	-6.38	QHD43415.1	Pocket2	SARS-CoV-2	PDB	36
51	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-6.38	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	30
52	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-6.38	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	31
53	Nucleocapsid phosphoprotein	C terminal & Dimer	-6.37	P0DTC9	Pocket1	SARS-CoV-2	PDB	31
54	Spike protein S2 subunit		-6.37	/	Pocket2	SARS-CoV-2	PDB	19
55	Angiotensin converting enzyme 2		-6.37	P59594	Pocket1	human	PDB	42
56	AP2-associated protein kinase 1		-6.36	Q2M2I8	Pocket5	human	PDB	27
57	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-6.36	/	Pocket1	human	PDB	42
58	Nonstructural protein NS8	Dimer	-6.32	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	47
59	Transmembrane protease serine 2		-6.32	O15393	Pocket3	human	Robetta	29
60	Nonstructural protein NS8	Monomer	-6.24	A0A6C0N6C6	Pocket2	SARS-CoV-2	PDB	35
61	Non-structural protein 10		-6.19	P0DTC1	Pocket1	SARS-CoV-2	PDB	31
62	3C-like proteinase	MD	-6.15	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	36
63	Spike protein	Closed	-6.15	QHD43416.1	Pocket9	SARS-CoV-2	Swiss-model	32
64	Nucleocapsid phosphoprotein	C terminal	-6.11	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	39
65	Non-structural protein 7 + Non-structural protein 8	Complex	-6.1	P0DTC1	Pocket1	SARS-CoV-2	PDB	36
66	Calnexin	+Ca	-6.08	P27823	Pocket4	human		39
67	2'-O-Methyltransferase		-6.06	P0DTD1	Pocket1	SARS-CoV-2	PDB	43
68	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-6.03	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	30
69	RNA-dependent RNA polymerase		-5.99	QHD43415.1	Pocket3	SARS-CoV-2	PDB	39
70	Non-structural protein 9	Monomer	-5.99	QHD43415.1	Pocket1	SARS-CoV-2	PDB	27
71	Non-structural protein 9	Dimer	-5.99	QHD43415.1	Pocket3	SARS-CoV-2	PDB	31
72	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-5.99	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	46
73	Papain-like protease	Monomer	-5.93	QHD43415.1	Pocket5	SARS-CoV-2	PDB	40
74	Heat shock protein 90		-5.93	P07900	Pocket3	human	PDB	48
75	Tyrosine-protein kinase receptor UFO		-5.89	P30530	Pocket1	human	PDB	42
76	RAC-gamma serine/threonine-protein kinase		-5.89	Q9Y243	Pocket1	human	PDB	31
77	3C-like proteinase	MD	-5.88	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	45
78	3C-like proteinase	MD	-5.86	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	42
79	Cathepsin L		-5.77	P07711	Pocket2	human	PDB	41
80	Spike protein-heptad repeat 1		-5.7	QHD43416.1	Pocket11	SARS-CoV-2	Swiss-model	35
81	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-5.6	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	47
82	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-5.54	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	37
83	3C-like proteinase	MD	-5.51	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	51
84	Basigin		-5.5	P35613	Pocket2	human	PDB	31
85	Cyclophilin A		-5.48	P62937	Pocket1	human	PDB	62
86	Nucleocapsid phosphoprotein	N terminal & Monomer	-5.44	QHD43423.2	Pocket3	SARS-CoV-2	PDB	34
87	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-5.33	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	41
88	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-5.3	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	37
89	Guanylate kinase		-5.26	Q16774	Pocket2	human	PDB	25
90	C type lectin domain family 4 member M		-5.17	Q9H2X3	Pocket1	human	PDB	35
91	ORF7a protein		-5.06	P0DTC7	Pocket1	SARS-CoV-2	PDB	39
92	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-5.01	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	42
93	Envelope protein	Monomer	-4.73	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	35
94	ORF7a protein		-4.23	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	69

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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