D3Targets-2019-nCoV

D3Docking

Job Title:coumBT

Job File:coumBT.sdf

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

Molecular Descriptors:Molecular Weight: 146.04
Lipid-Water partition: 1.79
Number of Hydrogen Bond Acceptors: 2
Number of Hydrogen Bond Donors: 0
Number of Rotatable Bonds: 0
Number of Heavy Atoms: 11
Number of Aliphatic Rings of a Molecular: 0
Number of Aromatic Rings of a Molecular: 2
Topological Polar Suface Area: 30.21
Druglikeness: Excellent

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	cGMP-specific 3',5'-cyclic phosphodiesterase		-7.53	O76074	Pocket1	human	PDB	46
2	Tyrosine-protein kinase ABL2		-7.45	P42684	Pocket1	human	PDB	28
3	Dihydroorotate dehydrogenase		-7.25	Q02127	Pocket1	human	PDB	57
4	ADP ribose phosphatase	Monomer	-7.02	QHD43415.1	Pocket1	SARS-CoV-2	PDB	41
5	RAC-alpha serine/threonine-protein kinase		-7.01	P31749	Pocket7	human	PDB	12
6	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-6.98	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	44
7	RNA-dependent RNA polymerase	Only Nsp12 & MD	-6.97	P0DTD1	Pocket3	SARS-CoV-2	Molecular Dynamics	29
8	RNA-dependent RNA polymerase	+RNA & +Mg	-6.96	QHD43415.1	Pocket6	SARS-CoV-2	PDB	62
9	ADP ribose phosphatase	Dimer	-6.95	QHD43415.1	Pocket3	SARS-CoV-2	PDB	41
10	Heterogeneous nuclear ribonucleoprotein A1		-6.89	P09651	Pocket2	human	PDB	26
11	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-6.83	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	46
12	Spike protein	Closed	-6.82	QHD43416.1	Pocket4	SARS-CoV-2	PDB	23
13	Disintegrin and metalloproteinase domain-containing protein 17		-6.78	P78536	Pocket1	human	Swiss-model	37
14	Complement Component 5	Dimer	-6.77	P01031	Pocket1	human	PDB	42
15	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-6.77	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	46
16	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-6.74	P78536	Pocket1	human		40
17	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-6.72	P45984	Pocket1	human	Swiss-model	47
18	Complement Component 3		-6.7	P01024	Pocket15	human	PDB	13
19	Spike protein	Open	-6.64	QHD43416.1	Pocket10	SARS-CoV-2	PDB	34
20	Spike protein-heptad repeat 1		-6.6	QHD43416.1	Pocket2	SARS-CoV-2	Swiss-model	8
21	Papain-like proteinase	Trimer	-6.58	QHD43415.1	Pocket3	SARS-CoV-2	PDB	40
22	ORF1ab 5325-5925 Helicase	Dimer	-6.57	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	42
23	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-6.57	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	35
24	Non-structural protein 4		-6.56	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	48
25	Non-structural protein 2		-6.53	QHD43415.1	Pocket2	SARS-CoV-2	Robetta	45
26	Spike protein	Open	-6.51	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	45
27	Angiotensin converting enzyme 2		-6.4	P59594	Pocket3	human	PDB	9
28	3C-like proteinase	Monomer	-6.38	QHD43415.1	Pocket2	SARS-CoV-2	PDB	30
29	Nucleocapsid phosphoprotein	N terminal & Tetramer	-6.38	QHD43423.2	Pocket1	SARS-CoV-2	PDB	51
30	RAC-beta serine/threonine-protein kinase		-6.38	P31751	Pocket1	human	PDB	47
31	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-6.37	P53779	Pocket1	human	PDB	44
32	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-6.35	P45983	Pocket3	human	Swiss-model	44
33	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-6.32	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	38
34	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-6.31	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	40
35	Complement Component 5	Monomer	-6.29	P01031	Pocket8	human	PDB	14
36	Nonstructural protein NS8	Dimer	-6.27	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	48
37	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-6.26	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	54
38	Nucleocapsid phosphoprotein	C terminal	-6.23	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	35
39	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-6.23	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	46
40	Calnexin		-6.22	P27824	Pocket4	human	Swiss-model	40
41	Nucleocapsid phosphoprotein	C terminal & Monomer	-6.2	P0DTC9	Pocket1	SARS-CoV-2	PDB	43
42	Uridylate-specific endoribonuclease	Monomer	-6.2	QHD43415.1	Pocket1	SARS-CoV-2	PDB	57
43	Uridylate-specific endoribonuclease	Dimer	-6.19	QHD43415.1	Pocket2	SARS-CoV-2	PDB	58
44	Spike protein	Closed	-6.18	QHD43416.1	Pocket6	SARS-CoV-2	Swiss-model	30
45	Transmembrane protease serine 2		-6.12	O15393	Pocket1	human	Robetta	43
46	Envelope protein	Pentamer	-6.11	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	47
47	3C-like proteinase	MD	-6.09	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	34
48	Caveolin-2		-6.09	P51636	Pocket1	human	Robetta	53
49	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-6.05	/	Pocket1	human	PDB	52
50	Eukaryotic initiation factor 4A-I		-6.04	P60842	Pocket3	human	PDB	53
51	Cyclophilin A		-6.04	P62937	Pocket1	human	PDB	43
52	Calnexin	+Ca	-6.04	P27823	Pocket4	human		43
53	AP2-associated protein kinase 1		-6.02	Q2M2I8	Pocket6	human	PDB	26
54	Furin		-5.99	P09958	Pocket1	human	PDB	56
55	Glycogen synthase kinase-3 beta		-5.97	P49841	Pocket1	human	PDB	52
56	3C-like proteinase	MD	-5.96	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	41
57	2'-O-Methyltransferase		-5.86	P0DTD1	Pocket10	SARS-CoV-2	PDB	36
58	Non-structural protein 6		-5.86	QHD43415.1	Pocket2	SARS-CoV-2	Robetta	32
59	Nucleocapsid phosphoprotein	N terminal	-5.85	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	54
60	Nonstructural protein NS8	Monomer	-5.85	A0A6C0N6C6	Pocket2	SARS-CoV-2	PDB	47
61	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-5.82	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	36
62	RNA-dependent RNA polymerase		-5.77	QHD43415.1	Pocket20	SARS-CoV-2	PDB	29
63	Non-structural protein 9	Dimer	-5.77	QHD43415.1	Pocket3	SARS-CoV-2	PDB	37
64	Non-structural protein 7 + Non-structural protein 8	Complex	-5.75	P0DTC1	Pocket3	SARS-CoV-2	PDB	49
65	Non-structural protein 9	Monomer	-5.74	QHD43415.1	Pocket1	SARS-CoV-2	PDB	37
66	Papain-like protease	Monomer	-5.72	QHD43415.1	Pocket5	SARS-CoV-2	PDB	41
67	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-5.7	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	44
68	3C-like proteinase	Dimer	-5.69	QHD43415.1	Pocket2	SARS-CoV-2	PDB	54
69	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-5.69	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	27
70	Nucleocapsid phosphoprotein	C terminal & Dimer	-5.65	P0DTC9	Pocket1	SARS-CoV-2	PDB	53
71	RAC-gamma serine/threonine-protein kinase		-5.59	Q9Y243	Pocket1	human	PDB	45
72	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-5.55	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	57
73	Non-structural protein 10		-5.51	P0DTC1	Pocket1	SARS-CoV-2	PDB	51
74	Cathepsin L		-5.49	P07711	Pocket2	human	PDB	51
75	Spike protein S2 subunit		-5.48	/	Pocket2	SARS-CoV-2	PDB	58
76	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-5.38	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	54
77	3C-like proteinase	MD	-5.34	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	58
78	3C-like proteinase	MD	-5.33	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	51
79	Nucleocapsid phosphoprotein	N terminal & Monomer	-5.24	QHD43423.2	Pocket3	SARS-CoV-2	PDB	44
80	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-5.04	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	41
81	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-5.02	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	51
82	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-5.02	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	37
83	C type lectin domain family 4 member M		-4.83	Q9H2X3	Pocket1	human	PDB	50
84	ORF7a protein		-4.57	P0DTC7	Pocket1	SARS-CoV-2	PDB	60
85	Envelope protein	Monomer	-4.34	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	54
86	ORF7a protein		-4.09	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	79

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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