D3Targets-2019-nCoV

D3Docking

Job Title:title_201010154154

Job File:ChEBI_68889.sdf

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

Molecular Descriptors:Molecular Weight: 154.06
Lipid-Water partition: 0.63
Number of Hydrogen Bond Acceptors: 3
Number of Hydrogen Bond Donors: 3
Number of Rotatable Bonds: 2
Number of Heavy Atoms: 11
Number of Aliphatic Rings of a Molecular: 0
Number of Aromatic Rings of a Molecular: 1
Topological Polar Suface Area: 60.69
Druglikeness: Excellent

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-7.28	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	23
2	RNA-dependent RNA polymerase	+RNA & +Mg	-7.21	QHD43415.1	Pocket6	SARS-CoV-2	PDB	53
3	Spike protein	Open	-7.21	QHD43416.1	Pocket2	SARS-CoV-2	PDB	30
4	Dihydroorotate dehydrogenase		-7.1	Q02127	Pocket1	human	PDB	59
5	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-6.94	P78536	Pocket1	human		34
6	Disintegrin and metalloproteinase domain-containing protein 17		-6.9	P78536	Pocket1	human	Swiss-model	30
7	RNA-dependent RNA polymerase	Only Nsp12 & MD	-6.89	P0DTD1	Pocket10	SARS-CoV-2	Molecular Dynamics	9
8	ADP ribose phosphatase	Dimer	-6.88	QHD43415.1	Pocket3	SARS-CoV-2	PDB	43
9	Transmembrane protease serine 2		-6.87	O15393	Pocket4	human	Robetta	8
10	Spike protein	Closed	-6.82	QHD43416.1	Pocket2	SARS-CoV-2	PDB	37
11	cGMP-specific 3',5'-cyclic phosphodiesterase		-6.8	O76074	Pocket1	human	PDB	60
12	Nucleocapsid phosphoprotein	N terminal & Tetramer	-6.8	QHD43423.2	Pocket2	SARS-CoV-2	PDB	37
13	3C-like proteinase	Monomer	-6.78	QHD43415.1	Pocket2	SARS-CoV-2	PDB	14
14	ADP ribose phosphatase	Monomer	-6.77	QHD43415.1	Pocket1	SARS-CoV-2	PDB	48
15	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-6.76	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	48
16	Eukaryotic initiation factor 4A-I		-6.74	P60842	Pocket3	human	PDB	33
17	Tyrosine-protein kinase ABL2		-6.69	P42684	Pocket1	human	PDB	50
18	Complement Component 3		-6.65	P01024	Pocket15	human	PDB	14
19	RAC-beta serine/threonine-protein kinase		-6.63	P31751	Pocket8	human	PDB	1
20	RAC-alpha serine/threonine-protein kinase		-6.58	P31749	Pocket1	human	PDB	57
21	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-6.56	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	33
22	Angiotensin converting enzyme 2		-6.54	P59594	Pocket1	human	PDB	35
23	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-6.54	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	27
24	Complement Component 5	Monomer	-6.52	P01031	Pocket1	human	PDB	50
25	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-6.51	QHD43415.1	Pocket8	SARS-CoV-2	Swiss-model	1
26	Spike protein	Open	-6.5	QHD43416.1	Pocket5	SARS-CoV-2	Swiss-model	20
27	Non-structural protein 4		-6.48	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	50
28	Complement Component 5	Dimer	-6.43	P01031	Pocket1	human	PDB	44
29	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-6.39	P45984	Pocket1	human	Swiss-model	58
30	Uridylate-specific endoribonuclease	Dimer	-6.37	QHD43415.1	Pocket2	SARS-CoV-2	PDB	49
31	Furin		-6.36	P09958	Pocket1	human	PDB	40
32	Uridylate-specific endoribonuclease	Monomer	-6.33	QHD43415.1	Pocket1	SARS-CoV-2	PDB	52
33	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-6.3	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	58
34	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-6.29	/	Pocket1	human	PDB	42
35	2'-O-Methyltransferase		-6.28	P0DTD1	Pocket8	SARS-CoV-2	PDB	23
36	ORF1ab 5325-5925 Helicase	Dimer	-6.28	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	49
37	Non-structural protein 2		-6.26	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	59
38	Spike protein S2 subunit		-6.24	/	Pocket1	SARS-CoV-2	PDB	29
39	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-6.19	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	45
40	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-6.19	P53779	Pocket1	human	PDB	49
41	Heterogeneous nuclear ribonucleoprotein A1		-6.19	P09651	Pocket2	human	PDB	52
42	Spike protein	Closed	-6.18	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	40
43	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-6.15	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	37
44	Papain-like proteinase	Trimer	-6.13	QHD43415.1	Pocket1	SARS-CoV-2	PDB	47
45	Nonstructural protein NS8	Dimer	-6.13	A0A6C0N6C6	Pocket5	SARS-CoV-2	PDB	29
46	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-6.06	P45983	Pocket3	human	Swiss-model	54
47	Non-structural protein 7 + Non-structural protein 8	Complex	-6.02	P0DTC1	Pocket4	SARS-CoV-2	PDB	38
48	Spike protein-heptad repeat 1		-5.97	QHD43416.1	Pocket8	SARS-CoV-2	Swiss-model	9
49	3C-like proteinase	MD	-5.96	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	38
50	Calnexin		-5.94	P27824	Pocket4	human	Swiss-model	55
51	3C-like proteinase	MD	-5.94	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	41
52	Calnexin	+Ca	-5.94	P27823	Pocket4	human		46
53	Cyclophilin A		-5.93	P62937	Pocket1	human	PDB	45
54	AP2-associated protein kinase 1		-5.88	Q2M2I8	Pocket4	human	PDB	40
55	Nucleocapsid phosphoprotein	C terminal & Monomer	-5.85	P0DTC9	Pocket1	SARS-CoV-2	PDB	48
56	RAC-gamma serine/threonine-protein kinase		-5.85	Q9Y243	Pocket1	human	PDB	32
57	Nucleocapsid phosphoprotein	N terminal & Monomer	-5.83	QHD43423.2	Pocket1	SARS-CoV-2	PDB	27
58	Glycogen synthase kinase-3 beta		-5.82	P49841	Pocket1	human	PDB	55
59	RNA-dependent RNA polymerase		-5.81	QHD43415.1	Pocket4	SARS-CoV-2	PDB	47
60	Cathepsin L		-5.8	P07711	Pocket2	human	PDB	40
61	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-5.79	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	50
62	Non-structural protein 9	Dimer	-5.79	QHD43415.1	Pocket3	SARS-CoV-2	PDB	36
63	Non-structural protein 9	Monomer	-5.78	QHD43415.1	Pocket1	SARS-CoV-2	PDB	35
64	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-5.78	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	62
65	Nonstructural protein NS8	Monomer	-5.75	A0A6C0N6C6	Pocket3	SARS-CoV-2	PDB	29
66	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-5.75	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	42
67	3C-like proteinase	MD	-5.74	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	30
68	Non-structural protein 6		-5.7	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	53
69	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-5.69	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	43
70	Caveolin-2		-5.69	P51636	Pocket1	human	Robetta	64
71	Nucleocapsid phosphoprotein	C terminal & Dimer	-5.67	P0DTC9	Pocket1	SARS-CoV-2	PDB	52
72	Nucleocapsid phosphoprotein	C terminal	-5.6	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	49
73	3C-like proteinase	Dimer	-5.6	QHD43415.1	Pocket2	SARS-CoV-2	PDB	56
74	Non-structural protein 10		-5.6	P0DTC1	Pocket1	SARS-CoV-2	PDB	51
75	Envelope protein	Pentamer	-5.58	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	60
76	Nucleocapsid phosphoprotein	N terminal	-5.58	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	64
77	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-5.49	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	27
78	3C-like proteinase	MD	-5.34	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	37
79	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-5.26	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	44
80	Papain-like protease	Monomer	-5.24	QHD43415.1	Pocket5	SARS-CoV-2	PDB	59
81	ORF7a protein		-5.05	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	33
82	ORF7a protein		-4.97	P0DTC7	Pocket1	SARS-CoV-2	PDB	41
83	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-4.93	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	54
84	C type lectin domain family 4 member M		-4.9	Q9H2X3	Pocket1	human	PDB	44
85	Envelope protein	Monomer	-4.78	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	34
86	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-4.55	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	58

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).

Menu

D3Docking

D3Similarity

D3AI-CoV

D3Pockets

D3AI-Spike

CoViProteins

CoViLigands

D3Docking