D3Targets-2019-nCoV

D3Docking

Job Title:isobt

Job File:isobt.sdf

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

Molecular Descriptors:Molecular Weight: 137.06
Lipid-Water partition: -0.31
Number of Hydrogen Bond Acceptors: 3
Number of Hydrogen Bond Donors: 2
Number of Rotatable Bonds: 1
Number of Heavy Atoms: 10
Number of Aliphatic Rings of a Molecular: 0
Number of Aromatic Rings of a Molecular: 1
Topological Polar Suface Area: 68.01
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	-6.68	QHD43415.1	Pocket6	SARS-CoV-2	PDB	71
2	Heterogeneous nuclear ribonucleoprotein A1		-6.34	P09651	Pocket2	human	PDB	46
3	Dihydroorotate dehydrogenase		-6.34	Q02127	Pocket2	human	PDB	64
4	Spike protein	Open	-6.32	QHD43416.1	Pocket10	SARS-CoV-2	PDB	48
5	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-6.31	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	42
6	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-6.3	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	48
7	RNA-dependent RNA polymerase	Only Nsp12 & MD	-6.28	P0DTD1	Pocket3	SARS-CoV-2	Molecular Dynamics	51
8	Spike protein	Open	-6.26	QHD43416.1	Pocket11	SARS-CoV-2	Swiss-model	6
9	Complement Component 3		-6.17	P01024	Pocket15	human	PDB	28
10	Eukaryotic initiation factor 4A-I		-6.16	P60842	Pocket2	human	PDB	58
11	Spike protein	Closed	-6.16	QHD43416.1	Pocket5	SARS-CoV-2	PDB	37
12	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-6.13	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	70
13	RAC-beta serine/threonine-protein kinase		-6.12	P31751	Pocket8	human	PDB	3
14	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-6.12	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	66
15	cGMP-specific 3',5'-cyclic phosphodiesterase		-6.11	O76074	Pocket1	human	PDB	73
16	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-6.09	P78536	Pocket1	human		55
17	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-6.09	P45984	Pocket3	human	Swiss-model	38
18	Nucleocapsid phosphoprotein	N terminal & Tetramer	-6.06	QHD43423.2	Pocket2	SARS-CoV-2	PDB	65
19	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-6.03	QHD43415.1	Pocket8	SARS-CoV-2	Swiss-model	6
20	Complement Component 5	Dimer	-6.01	P01031	Pocket31	human	PDB	12
21	Complement Component 5	Monomer	-6	P01031	Pocket4	human	PDB	17
22	3C-like proteinase	Monomer	-5.98	QHD43415.1	Pocket2	SARS-CoV-2	PDB	47
23	Disintegrin and metalloproteinase domain-containing protein 17		-5.98	P78536	Pocket1	human	Swiss-model	57
24	Angiotensin converting enzyme 2		-5.96	P59594	Pocket3	human	PDB	22
25	ADP ribose phosphatase	Dimer	-5.95	QHD43415.1	Pocket3	SARS-CoV-2	PDB	69
26	ADP ribose phosphatase	Monomer	-5.95	QHD43415.1	Pocket1	SARS-CoV-2	PDB	71
27	3C-like proteinase	MD	-5.9	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	30
28	Calnexin		-5.88	P27824	Pocket4	human	Swiss-model	56
29	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-5.84	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	55
30	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-5.81	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	53
31	ORF1ab 5325-5925 Helicase	Dimer	-5.8	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	64
32	Non-structural protein 2		-5.78	QHD43415.1	Pocket3	SARS-CoV-2	Robetta	66
33	Papain-like proteinase	Trimer	-5.78	QHD43415.1	Pocket1	SARS-CoV-2	PDB	59
34	Transmembrane protease serine 2		-5.76	O15393	Pocket4	human	Robetta	51
35	2'-O-Methyltransferase		-5.74	P0DTD1	Pocket8	SARS-CoV-2	PDB	42
36	Tyrosine-protein kinase ABL2		-5.74	P42684	Pocket1	human	PDB	71
37	Uridylate-specific endoribonuclease	Monomer	-5.73	QHD43415.1	Pocket1	SARS-CoV-2	PDB	70
38	Uridylate-specific endoribonuclease	Dimer	-5.72	QHD43415.1	Pocket2	SARS-CoV-2	PDB	70
39	Calnexin	+Ca	-5.72	P27823	Pocket4	human		57
40	RNA-dependent RNA polymerase		-5.72	QHD43415.1	Pocket10	SARS-CoV-2	PDB	21
41	RAC-alpha serine/threonine-protein kinase		-5.69	P31749	Pocket1	human	PDB	77
42	3C-like proteinase	MD	-5.67	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	53
43	Spike protein S2 subunit		-5.55	/	Pocket2	SARS-CoV-2	PDB	57
44	Nonstructural protein NS8	Dimer	-5.54	A0A6C0N6C6	Pocket5	SARS-CoV-2	PDB	54
45	AP2-associated protein kinase 1		-5.54	Q2M2I8	Pocket6	human	PDB	41
46	Non-structural protein 4		-5.52	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	72
47	3C-like proteinase	Dimer	-5.5	QHD43415.1	Pocket1	SARS-CoV-2	PDB	59
48	Cyclophilin A		-5.48	P62937	Pocket1	human	PDB	62
49	Furin		-5.47	P09958	Pocket1	human	PDB	74
50	Spike protein	Closed	-5.39	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	69
51	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-5.38	/	Pocket1	human	PDB	71
52	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-5.31	P53779	Pocket1	human	PDB	74
53	RAC-gamma serine/threonine-protein kinase		-5.3	Q9Y243	Pocket5	human	PDB	39
54	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-5.29	P45983	Pocket3	human	Swiss-model	74
55	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-5.28	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	70
56	Non-structural protein 7 + Non-structural protein 8	Complex	-5.26	P0DTC1	Pocket3	SARS-CoV-2	PDB	71
57	Glycogen synthase kinase-3 beta		-5.26	P49841	Pocket1	human	PDB	70
58	Non-structural protein 6		-5.26	QHD43415.1	Pocket2	SARS-CoV-2	Robetta	52
59	Papain-like protease	Monomer	-5.18	QHD43415.1	Pocket5	SARS-CoV-2	PDB	61
60	Cathepsin L		-5.18	P07711	Pocket2	human	PDB	58
61	Nucleocapsid phosphoprotein	C terminal & Dimer	-5.18	P0DTC9	Pocket2	SARS-CoV-2	PDB	53
62	ORF7a protein		-5.15	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	26
63	Nucleocapsid phosphoprotein	N terminal	-5.15	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	73
64	Caveolin-2		-5.13	P51636	Pocket1	human	Robetta	75
65	3C-like proteinase	MD	-5.11	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	54
66	Spike protein-heptad repeat 1		-5.11	QHD43416.1	Pocket8	SARS-CoV-2	Swiss-model	23
67	Nucleocapsid phosphoprotein	C terminal & Monomer	-5.09	P0DTC9	Pocket1	SARS-CoV-2	PDB	71
68	Nucleocapsid phosphoprotein	N terminal & Monomer	-5.08	QHD43423.2	Pocket1	SARS-CoV-2	PDB	55
69	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-5.06	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	51
70	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-5.05	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	75
71	Non-structural protein 10		-5.02	P0DTC1	Pocket1	SARS-CoV-2	PDB	66
72	Non-structural protein 9	Dimer	-5.01	QHD43415.1	Pocket1	SARS-CoV-2	PDB	65
73	Envelope protein	Pentamer	-4.93	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	74
74	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-4.9	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	72
75	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-4.9	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	63
76	Nonstructural protein NS8	Monomer	-4.9	A0A6C0N6C6	Pocket3	SARS-CoV-2	PDB	63
77	3C-like proteinase	MD	-4.86	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	76
78	Non-structural protein 9	Monomer	-4.85	QHD43415.1	Pocket1	SARS-CoV-2	PDB	67
79	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-4.73	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	62
80	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-4.7	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	62
81	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-4.65	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	63
82	Nucleocapsid phosphoprotein	C terminal	-4.62	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	73
83	C type lectin domain family 4 member M		-4.6	Q9H2X3	Pocket1	human	PDB	59
84	ORF7a protein		-4.53	P0DTC7	Pocket1	SARS-CoV-2	PDB	61
85	Envelope protein	Monomer	-4.28	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	58
86	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-4.14	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	67

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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