D3Targets-2019-nCoV

D3Docking

Job Title:benz3

Job File:benz3.sdf

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

Molecular Descriptors:Molecular Weight: 121.05
Lipid-Water partition: 0.79
Number of Hydrogen Bond Acceptors: 1
Number of Hydrogen Bond Donors: 1
Number of Rotatable Bonds: 1
Number of Heavy Atoms: 9
Number of Aliphatic Rings of a Molecular: 0
Number of Aromatic Rings of a Molecular: 1
Topological Polar Suface Area: 43.09
Druglikeness: Excellent

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-6.65	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	51
2	Heterogeneous nuclear ribonucleoprotein A1		-6.55	P09651	Pocket2	human	PDB	38
3	Dihydroorotate dehydrogenase		-6.54	Q02127	Pocket1	human	PDB	70
4	cGMP-specific 3',5'-cyclic phosphodiesterase		-6.48	O76074	Pocket1	human	PDB	68
5	Complement Component 5	Dimer	-6.44	P01031	Pocket16	human	PDB	6
6	Complement Component 5	Monomer	-6.42	P01031	Pocket11	human	PDB	6
7	Spike protein	Open	-6.2	QHD43416.1	Pocket2	SARS-CoV-2	PDB	61
8	Angiotensin converting enzyme 2		-6.19	P59594	Pocket1	human	PDB	47
9	Tyrosine-protein kinase ABL2		-6.17	P42684	Pocket1	human	PDB	61
10	RNA-dependent RNA polymerase	+RNA & +Mg	-6.13	QHD43415.1	Pocket6	SARS-CoV-2	PDB	78
11	Complement Component 3		-6.07	P01024	Pocket6	human	PDB	34
12	ADP ribose phosphatase	Monomer	-6.04	QHD43415.1	Pocket1	SARS-CoV-2	PDB	70
13	ADP ribose phosphatase	Dimer	-6.03	QHD43415.1	Pocket2	SARS-CoV-2	PDB	69
14	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-6	P78536	Pocket1	human		56
15	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-5.96	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	52
16	Uridylate-specific endoribonuclease	Dimer	-5.96	QHD43415.1	Pocket3	SARS-CoV-2	PDB	66
17	RAC-alpha serine/threonine-protein kinase		-5.95	P31749	Pocket1	human	PDB	71
18	Disintegrin and metalloproteinase domain-containing protein 17		-5.94	P78536	Pocket1	human	Swiss-model	57
19	Uridylate-specific endoribonuclease	Monomer	-5.94	QHD43415.1	Pocket1	SARS-CoV-2	PDB	64
20	Spike protein S2 subunit		-5.93	/	Pocket1	SARS-CoV-2	PDB	45
21	RNA-dependent RNA polymerase	Only Nsp12 & MD	-5.92	P0DTD1	Pocket10	SARS-CoV-2	Molecular Dynamics	46
22	Spike protein	Closed	-5.91	QHD43416.1	Pocket2	SARS-CoV-2	PDB	66
23	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-5.85	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	66
24	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-5.83	P45984	Pocket1	human	Swiss-model	71
25	ORF1ab 5325-5925 Helicase	Dimer	-5.75	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	65
26	Calnexin	+Ca	-5.71	P27823	Pocket4	human		57
27	3C-like proteinase	Monomer	-5.71	QHD43415.1	Pocket2	SARS-CoV-2	PDB	57
28	Calnexin		-5.69	P27824	Pocket4	human	Swiss-model	64
29	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-5.67	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	62
30	Nucleocapsid phosphoprotein	N terminal & Tetramer	-5.67	QHD43423.2	Pocket2	SARS-CoV-2	PDB	73
31	Non-structural protein 2		-5.65	QHD43415.1	Pocket2	SARS-CoV-2	Robetta	68
32	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-5.63	P45983	Pocket3	human	Swiss-model	64
33	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-5.62	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	56
34	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-5.62	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	79
35	Non-structural protein 6		-5.61	QHD43415.1	Pocket2	SARS-CoV-2	Robetta	39
36	RAC-beta serine/threonine-protein kinase		-5.6	P31751	Pocket1	human	PDB	72
37	Spike protein-heptad repeat 1		-5.59	QHD43416.1	Pocket2	SARS-CoV-2	Swiss-model	33
38	Papain-like proteinase	Trimer	-5.59	QHD43415.1	Pocket1	SARS-CoV-2	PDB	68
39	Non-structural protein 4		-5.57	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	71
40	Spike protein	Open	-5.57	QHD43416.1	Pocket5	SARS-CoV-2	Swiss-model	60
41	Eukaryotic initiation factor 4A-I		-5.56	P60842	Pocket4	human	PDB	56
42	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-5.53	P53779	Pocket1	human	PDB	67
43	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-5.49	/	Pocket1	human	PDB	65
44	Transmembrane protease serine 2		-5.47	O15393	Pocket4	human	Robetta	63
45	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-5.4	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model	66
46	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-5.4	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model	66
47	AP2-associated protein kinase 1		-5.38	Q2M2I8	Pocket6	human	PDB	50
48	2'-O-Methyltransferase		-5.37	P0DTD1	Pocket8	SARS-CoV-2	PDB	59
49	Spike protein	Closed	-5.37	QHD43416.1	Pocket6	SARS-CoV-2	Swiss-model	52
50	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-5.35	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	64
51	Nucleocapsid phosphoprotein	C terminal	-5.35	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	61
52	3C-like proteinase	MD	-5.32	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	52
53	Nucleocapsid phosphoprotein	C terminal & Monomer	-5.31	P0DTC9	Pocket1	SARS-CoV-2	PDB	68
54	Glycogen synthase kinase-3 beta		-5.31	P49841	Pocket1	human	PDB	68
55	Caveolin-2		-5.29	P51636	Pocket1	human	Robetta	75
56	Furin		-5.29	P09958	Pocket1	human	PDB	77
57	Nonstructural protein NS8	Dimer	-5.29	A0A6C0N6C6	Pocket6	SARS-CoV-2	PDB	58
58	Nonstructural protein NS8	Monomer	-5.25	A0A6C0N6C6	Pocket2	SARS-CoV-2	PDB	67
59	3C-like proteinase	MD	-5.24	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	70
60	RNA-dependent RNA polymerase		-5.24	QHD43415.1	Pocket20	SARS-CoV-2	PDB	51
61	Envelope protein	Pentamer	-5.23	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	69
62	Non-structural protein 9	Dimer	-5.2	QHD43415.1	Pocket1	SARS-CoV-2	PDB	57
63	Nucleocapsid phosphoprotein	C terminal & Dimer	-5.2	P0DTC9	Pocket1	SARS-CoV-2	PDB	61
64	Nucleocapsid phosphoprotein	N terminal	-5.12	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	73
65	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-5.11	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	71
66	3C-like proteinase	Dimer	-5.09	QHD43415.1	Pocket5	SARS-CoV-2	PDB	55
67	Non-structural protein 7 + Non-structural protein 8	Complex	-5.08	P0DTC1	Pocket3	SARS-CoV-2	PDB	75
68	Nucleocapsid phosphoprotein	N terminal & Monomer	-5.07	QHD43423.2	Pocket1	SARS-CoV-2	PDB	57
69	Cyclophilin A		-5.03	P62937	Pocket1	human	PDB	80
70	ORF7a protein		-4.97	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	34
71	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-4.97	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	63
72	RAC-gamma serine/threonine-protein kinase		-4.91	Q9Y243	Pocket5	human	PDB	50
73	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-4.83	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	72
74	Cathepsin L		-4.83	P07711	Pocket1	human	PDB	65
75	3C-like proteinase	MD	-4.8	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	65
76	Non-structural protein 9	Monomer	-4.75	QHD43415.1	Pocket1	SARS-CoV-2	PDB	70
77	Papain-like protease	Monomer	-4.69	QHD43415.1	Pocket5	SARS-CoV-2	PDB	76
78	Non-structural protein 10		-4.68	P0DTC1	Pocket1	SARS-CoV-2	PDB	74
79	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-4.62	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	64
80	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-4.56	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	67
81	3C-like proteinase	MD	-4.56	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	75
82	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-4.48	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	70
83	ORF7a protein		-4.48	P0DTC7	Pocket1	SARS-CoV-2	PDB	63
84	C type lectin domain family 4 member M		-4.38	Q9H2X3	Pocket1	human	PDB	66
85	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-4.12	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	68
86	Envelope protein	Monomer	-3.9	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	74

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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