D3Targets-2019-nCoV

D3Docking

Job Title:pinbt

Job File:pinbt.sdf

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

Molecular Descriptors:Molecular Weight: 194.08
Lipid-Water partition: -3.18
Number of Hydrogen Bond Acceptors: 6
Number of Hydrogen Bond Donors: 5
Number of Rotatable Bonds: 1
Number of Heavy Atoms: 13
Number of Aliphatic Rings of a Molecular: 1
Number of Aromatic Rings of a Molecular: 0
Topological Polar Suface Area: 110.38
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	-7.83	QHD43415.1	Pocket1	SARS-CoV-2	PDB	24
2	Spike protein	Open	-7.61	QHD43416.1	Pocket6	SARS-CoV-2	PDB	23
3	cGMP-specific 3',5'-cyclic phosphodiesterase		-7.57	O76074	Pocket1	human	PDB	46
4	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-7.56	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	25
5	Dihydroorotate dehydrogenase		-7.56	Q02127	Pocket1	human	PDB	49
6	Cyclophilin A		-7.52	P62937	Pocket1	human	PDB	6
7	Complement Component 5	Dimer	-7.37	P01031	Pocket1	human	PDB	26
8	Complement Component 5	Monomer	-7.36	P01031	Pocket1	human	PDB	31
9	Spike protein	Closed	-7.26	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	14
10	Complement Component 3		-7.21	P01024	Pocket3	human	PDB	8
11	Spike protein	Closed	-7.2	QHD43416.1	Pocket5	SARS-CoV-2	PDB	13
12	Uridylate-specific endoribonuclease	Dimer	-7.13	QHD43415.1	Pocket2	SARS-CoV-2	PDB	27
13	Uridylate-specific endoribonuclease	Monomer	-7.13	QHD43415.1	Pocket1	SARS-CoV-2	PDB	25
14	RNA-dependent RNA polymerase	Only Nsp12 & MD	-7.01	P0DTD1	Pocket3	SARS-CoV-2	Molecular Dynamics	28
15	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-6.88	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	50
16	ORF1ab 5325-5925 Helicase	Dimer	-6.8	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	32
17	Angiotensin converting enzyme 2		-6.8	P59594	Pocket1	human	PDB	30
18	Furin		-6.76	P09958	Pocket1	human	PDB	32
19	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-6.74	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	29
20	Nucleocapsid phosphoprotein	N terminal & Tetramer	-6.69	QHD43423.2	Pocket1	SARS-CoV-2	PDB	41
21	3C-like proteinase	MD	-6.68	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	21
22	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-6.58	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	31
23	Eukaryotic initiation factor 4A-I		-6.56	P60842	Pocket3	human	PDB	39
24	Papain-like proteinase	Trimer	-6.55	QHD43415.1	Pocket1	SARS-CoV-2	PDB	36
25	RAC-beta serine/threonine-protein kinase		-6.54	P31751	Pocket1	human	PDB	43
26	Spike protein	Open	-6.46	QHD43416.1	Pocket5	SARS-CoV-2	Swiss-model	21
27	RNA-dependent RNA polymerase		-6.46	QHD43415.1	Pocket9	SARS-CoV-2	PDB	9
28	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-6.44	/	Pocket5	human	PDB	13
29	Non-structural protein 2		-6.44	QHD43415.1	Pocket8	SARS-CoV-2	Robetta	3
30	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-6.4	P45983	Pocket2	human	Swiss-model	7
31	3C-like proteinase	MD	-6.39	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	25
32	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-6.37	QHD43415.1	Pocket5	SARS-CoV-2	Swiss-model	38
33	Calnexin		-6.35	P27824	Pocket4	human	Swiss-model	36
34	Glycogen synthase kinase-3 beta		-6.32	P49841	Pocket8	human	PDB	15
35	RAC-alpha serine/threonine-protein kinase		-6.29	P31749	Pocket1	human	PDB	64
36	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-6.28	P78536	Pocket1	human		46
37	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-6.25	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	19
38	Disintegrin and metalloproteinase domain-containing protein 17		-6.23	P78536	Pocket1	human	Swiss-model	49
39	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-6.2	P53779	Pocket1	human	PDB	49
40	Calnexin	+Ca	-6.15	P27823	Pocket4	human		37
41	Heterogeneous nuclear ribonucleoprotein A1		-6.14	P09651	Pocket4	human	PDB	7
42	Transmembrane protease serine 2		-6.14	O15393	Pocket1	human	Robetta	43
43	Non-structural protein 7 + Non-structural protein 8	Complex	-6.13	P0DTC1	Pocket3	SARS-CoV-2	PDB	34
44	2'-O-Methyltransferase		-6.1	P0DTD1	Pocket1	SARS-CoV-2	PDB	42
45	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-6.1	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	31
46	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-6.1	P45984	Pocket1	human	Swiss-model	65
47	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-6.07	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	64
48	AP2-associated protein kinase 1		-6.05	Q2M2I8	Pocket1	human	PDB	44
49	ADP ribose phosphatase	Monomer	-6.04	QHD43415.1	Pocket1	SARS-CoV-2	PDB	70
50	Non-structural protein 4		-6.04	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	55
51	3C-like proteinase	Dimer	-6.04	QHD43415.1	Pocket4	SARS-CoV-2	PDB	29
52	ADP ribose phosphatase	Dimer	-5.97	QHD43415.1	Pocket2	SARS-CoV-2	PDB	69
53	RAC-gamma serine/threonine-protein kinase		-5.96	Q9Y243	Pocket1	human	PDB	28
54	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-5.94	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	48
55	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-5.88	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	11
56	Nucleocapsid phosphoprotein	C terminal & Dimer	-5.84	P0DTC9	Pocket5	SARS-CoV-2	PDB	39
57	Nucleocapsid phosphoprotein	N terminal	-5.8	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	55
58	Caveolin-2		-5.79	P51636	Pocket1	human	Robetta	58
59	3C-like proteinase	MD	-5.78	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	32
60	Nonstructural protein NS8	Dimer	-5.76	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	60
61	Spike protein S2 subunit		-5.75	/	Pocket1	SARS-CoV-2	PDB	49
62	Papain-like protease	Monomer	-5.75	QHD43415.1	Pocket5	SARS-CoV-2	PDB	41
63	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-5.74	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model	36
64	Spike protein-heptad repeat 1		-5.73	QHD43416.1	Pocket8	SARS-CoV-2	Swiss-model	12
65	3C-like proteinase	MD	-5.72	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	30
66	Tyrosine-protein kinase ABL2		-5.69	P42684	Pocket1	human	PDB	71
67	3C-like proteinase	Monomer	-5.64	QHD43415.1	Pocket7	SARS-CoV-2	PDB	33
68	Nucleocapsid phosphoprotein	C terminal & Monomer	-5.54	P0DTC9	Pocket1	SARS-CoV-2	PDB	61
69	Nonstructural protein NS8	Monomer	-5.48	A0A6C0N6C6	Pocket4	SARS-CoV-2	PDB	22
70	Non-structural protein 6		-5.47	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	63
71	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-5.41	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	54
72	Non-structural protein 9	Dimer	-5.36	QHD43415.1	Pocket1	SARS-CoV-2	PDB	47
73	Non-structural protein 10		-5.3	P0DTC1	Pocket2	SARS-CoV-2	PDB	27
74	Cathepsin L		-5.29	P07711	Pocket1	human	PDB	52
75	Nucleocapsid phosphoprotein	C terminal	-5.28	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	62
76	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-5.22	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	22
77	C type lectin domain family 4 member M		-5.19	Q9H2X3	Pocket1	human	PDB	35
78	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-5.15	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	48
79	Envelope protein	Pentamer	-5.15	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	70
80	Nucleocapsid phosphoprotein	N terminal & Monomer	-5.06	QHD43423.2	Pocket2	SARS-CoV-2	PDB	28
81	Non-structural protein 9	Monomer	-4.94	QHD43415.1	Pocket1	SARS-CoV-2	PDB	65
82	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-4.74	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	53
83	Envelope protein	Monomer	-4.46	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	50
84	ORF7a protein		-4.3	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	69
85	ORF7a protein		-4.27	P0DTC7	Pocket1	SARS-CoV-2	PDB	67
86	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-3.96	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	72

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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