D3Targets-2019-nCoV

D3Docking

Job Title:target

Job File:Conformer3D_CID_3652.sdf

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

Molecular Descriptors:Molecular Weight: 335.18
Lipid-Water partition: 3.78
Number of Hydrogen Bond Acceptors: 4
Number of Hydrogen Bond Donors: 2
Number of Rotatable Bonds: 9
Number of Heavy Atoms: 23
Number of Aliphatic Rings of a Molecular: 0
Number of Aromatic Rings of a Molecular: 2
Topological Polar Suface Area: 48.39
Druglikeness: Excellent

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	Dihydroorotate dehydrogenase		-8.85	Q02127	Pocket1	human	PDB	25
2	cGMP-specific 3',5'-cyclic phosphodiesterase		-8.6	O76074	Pocket1	human	PDB	26
3	Tyrosine-protein kinase ABL2		-8.32	P42684	Pocket1	human	PDB	14
4	RAC-alpha serine/threonine-protein kinase		-8.31	P31749	Pocket1	human	PDB	28
5	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-8.18	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	12
6	RNA-dependent RNA polymerase	+RNA & +Mg	-7.99	QHD43415.1	Pocket6	SARS-CoV-2	PDB	36
7	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-7.91	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	27
8	Non-structural protein 4		-7.78	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	23
9	ADP ribose phosphatase	Monomer	-7.73	QHD43415.1	Pocket1	SARS-CoV-2	PDB	26
10	ADP ribose phosphatase	Dimer	-7.65	QHD43415.1	Pocket2	SARS-CoV-2	PDB	26
11	Non-structural protein 2		-7.62	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	29
12	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-7.61	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	30
13	Eukaryotic initiation factor 4A-I		-7.52	P60842	Pocket3	human	PDB	16
14	Complement Component 5	Dimer	-7.43	P01031	Pocket8	human	PDB	23
15	Spike protein	Closed	-7.4	QHD43416.1	Pocket17	SARS-CoV-2	PDB	17
16	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-7.39	P45984	Pocket1	human	Swiss-model	33
17	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-7.33	P53779	Pocket1	human	PDB	24
18	Spike protein	Open	-7.26	QHD43416.1	Pocket5	SARS-CoV-2	Swiss-model	9
19	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-7.24	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	24
20	Papain-like proteinase	Trimer	-7.21	QHD43415.1	Pocket3	SARS-CoV-2	PDB	26
21	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-7.2	P45983	Pocket1	human	Swiss-model	34
22	Glycogen synthase kinase-3 beta		-7.2	P49841	Pocket1	human	PDB	24
23	ORF1ab 5325-5925 Helicase	Dimer	-7.14	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	24
24	Complement Component 5	Monomer	-7.03	P01031	Pocket1	human	PDB	36
25	Caveolin-2		-7.01	P51636	Pocket1	human	Robetta	41
26	RAC-beta serine/threonine-protein kinase		-6.94	P31751	Pocket1	human	PDB	34
27	Spike protein	Open	-6.91	QHD43416.1	Pocket10	SARS-CoV-2	PDB	23
28	Heterogeneous nuclear ribonucleoprotein A1		-6.88	P09651	Pocket1	human	PDB	38
29	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-6.85	QHD43415.1	Pocket5	SARS-CoV-2	Swiss-model	25
30	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-6.82	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	38
31	Nucleocapsid phosphoprotein	N terminal	-6.81	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	37
32	AP2-associated protein kinase 1		-6.8	Q2M2I8	Pocket1	human	PDB	27
33	Nucleocapsid phosphoprotein	N terminal & Tetramer	-6.79	QHD43423.2	Pocket2	SARS-CoV-2	PDB	37
34	3C-like proteinase	Dimer	-6.78	QHD43415.1	Pocket4	SARS-CoV-2	PDB	11
35	RNA-dependent RNA polymerase		-6.69	QHD43415.1	Pocket1	SARS-CoV-2	PDB	20
36	Uridylate-specific endoribonuclease	Dimer	-6.67	QHD43415.1	Pocket2	SARS-CoV-2	PDB	40
37	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-6.62	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	31
38	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-6.62	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	31
39	Transmembrane protease serine 2		-6.59	O15393	Pocket2	human	Robetta	27
40	Furin		-6.57	P09958	Pocket1	human	PDB	36
41	Spike protein	Closed	-6.57	QHD43416.1	Pocket9	SARS-CoV-2	Swiss-model	20
42	Envelope protein	Pentamer	-6.5	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	36
43	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-6.47	/	Pocket1	human	PDB	39
44	Angiotensin converting enzyme 2		-6.46	P59594	Pocket1	human	PDB	37
45	3C-like proteinase	MD	-6.42	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	24
46	Cathepsin L		-6.42	P07711	Pocket2	human	PDB	23
47	3C-like proteinase	MD	-6.42	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	31
48	Disintegrin and metalloproteinase domain-containing protein 17		-6.42	P78536	Pocket1	human	Swiss-model	43
49	Complement Component 3		-6.42	P01024	Pocket2	human	PDB	27
50	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-6.42	P78536	Pocket1	human		45
51	Papain-like protease	Monomer	-6.37	QHD43415.1	Pocket5	SARS-CoV-2	PDB	27
52	RAC-gamma serine/threonine-protein kinase		-6.35	Q9Y243	Pocket1	human	PDB	17
53	Cyclophilin A		-6.35	P62937	Pocket1	human	PDB	31
54	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-6.28	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	40
55	3C-like proteinase	MD	-6.24	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	28
56	3C-like proteinase	MD	-6.22	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	30
57	Uridylate-specific endoribonuclease	Monomer	-6.2	QHD43415.1	Pocket1	SARS-CoV-2	PDB	56
58	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-6.2	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	30
59	3C-like proteinase	Monomer	-6.17	QHD43415.1	Pocket5	SARS-CoV-2	PDB	28
60	Non-structural protein 6		-6.14	QHD43415.1	Pocket7	SARS-CoV-2	Robetta	25
61	Nucleocapsid phosphoprotein	C terminal	-6.13	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	39
62	Spike protein S2 subunit		-6.03	/	Pocket1	SARS-CoV-2	PDB	38
63	Nucleocapsid phosphoprotein	N terminal & Monomer	-6.02	QHD43423.2	Pocket1	SARS-CoV-2	PDB	24
64	Spike protein-heptad repeat 1		-6.01	QHD43416.1	Pocket12	SARS-CoV-2	Swiss-model	24
65	Calnexin		-5.96	P27824	Pocket5	human	Swiss-model	20
66	Non-structural protein 9	Monomer	-5.93	QHD43415.1	Pocket1	SARS-CoV-2	PDB	31
67	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-5.88	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	38
68	Calnexin	+Ca	-5.87	P27823	Pocket1	human		15
69	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-5.84	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	34
70	Non-structural protein 9	Dimer	-5.72	QHD43415.1	Pocket3	SARS-CoV-2	PDB	39
71	C type lectin domain family 4 member M		-5.63	Q9H2X3	Pocket1	human	PDB	23
72	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-5.52	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	38
73	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-5.45	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	30
74	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-5.42	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	29
75	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-5.25	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	45
76	ORF7a protein		-5.09	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	30
77	Envelope protein	Monomer	-4.59	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	40

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