D3Targets-2019-nCoV

D3Docking

Job Title:Mol-14

Job File:Structure2D_CID_107793.sdf

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

Molecular Descriptors:Molecular Weight: 780.47
Lipid-Water partition: 1.78
Number of Hydrogen Bond Acceptors: 13
Number of Hydrogen Bond Donors: 8
Number of Rotatable Bonds: 6
Number of Heavy Atoms: 55
Number of Aliphatic Rings of a Molecular: 8
Number of Aromatic Rings of a Molecular: 0
Topological Polar Suface Area: 207.99
Druglikeness: Maybe bad

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	RNA-dependent RNA polymerase	+RNA & +Mg	-14.17	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
2	Non-structural protein 4		-13.5	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	1
3	3C-like proteinase	Dimer	-13.17	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
4	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-13.1	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
5	Transmembrane protease serine 2		-12.72	O15393	Pocket1	human	Robetta	1
6	ADP ribose phosphatase	Dimer	-12.72	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
7	Papain-like proteinase	Trimer	-12.68	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
8	ADP ribose phosphatase	Monomer	-12.67	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
9	Spike protein	Open	-12.43	QHD43416.1	Pocket2	SARS-CoV-2	PDB	1
10	Spike protein	Open	-12.34	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	1
11	Complement Component 5	Monomer	-12.14	P01031	Pocket1	human	PDB	1
12	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-12.11	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
13	Spike protein	Closed	-11.83	QHD43416.1	Pocket1	SARS-CoV-2	PDB	1
14	Spike protein S2 subunit		-11.81	/	Pocket1	SARS-CoV-2	PDB	1
15	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-11.76	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
16	Angiotensin converting enzyme 2		-11.75	P59594	Pocket1	human	PDB	1
17	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-11.67	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
18	Eukaryotic initiation factor 4A-I		-11.52	P60842	Pocket1	human	PDB	1
19	RNA-dependent RNA polymerase		-11.5	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
20	Nucleocapsid phosphoprotein	N terminal	-11.46	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	1
21	Caveolin-2		-11.43	P51636	Pocket1	human	Robetta	1
22	Furin		-11.43	P09958	Pocket1	human	PDB	1
23	Complement Component 3		-11.41	P01024	Pocket1	human	PDB	1
24	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-11.35	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
25	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-11.3	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
26	ORF1ab 5325-5925 Helicase	Dimer	-11.23	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
27	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-11.22	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
28	3C-like proteinase	MD	-11.19	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
29	Nucleocapsid phosphoprotein	N terminal & Tetramer	-11.18	QHD43423.2	Pocket1	SARS-CoV-2	PDB	1
30	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-11.18	/	Pocket1	human	PDB	1
31	Complement Component 5	Dimer	-11.15	P01031	Pocket1	human	PDB	1
32	RAC-alpha serine/threonine-protein kinase		-11.14	P31749	Pocket1	human	PDB	2
33	AP2-associated protein kinase 1		-11.1	Q2M2I8	Pocket1	human	PDB	1
34	RAC-beta serine/threonine-protein kinase		-10.97	P31751	Pocket1	human	PDB	1
35	Uridylate-specific endoribonuclease	Monomer	-10.95	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
36	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-10.88	P45984	Pocket1	human	Swiss-model	1
37	Uridylate-specific endoribonuclease	Dimer	-10.81	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
38	Non-structural protein 2		-10.79	QHD43415.1	Pocket2	SARS-CoV-2	Robetta	1
39	Envelope protein	Pentamer	-10.78	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	1
40	Glycogen synthase kinase-3 beta		-10.76	P49841	Pocket3	human	PDB	1
41	3C-like proteinase	Monomer	-10.72	QHD43415.1	Pocket5	SARS-CoV-2	PDB	1
42	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-10.71	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
43	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-10.69	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
44	Spike protein	Closed	-10.6	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	1
45	3C-like proteinase	MD	-10.59	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
46	Dihydroorotate dehydrogenase		-10.51	Q02127	Pocket3	human	PDB	1
47	Nucleocapsid phosphoprotein	C terminal	-10.47	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	1
48	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-10.33	P78536	Pocket1	human		1
49	Cathepsin L		-10.32	P07711	Pocket2	human	PDB	1
50	3C-like proteinase	MD	-10	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
51	cGMP-specific 3',5'-cyclic phosphodiesterase		-9.98	O76074	Pocket1	human	PDB	14
52	Heterogeneous nuclear ribonucleoprotein A1		-9.97	P09651	Pocket1	human	PDB	1
53	Spike protein-heptad repeat 1		-9.95	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	1
54	Disintegrin and metalloproteinase domain-containing protein 17		-9.92	P78536	Pocket1	human	Swiss-model	1
55	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-9.87	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
56	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-9.85	P53779	Pocket1	human	PDB	2
57	Cyclophilin A		-9.85	P62937	Pocket1	human	PDB	1
58	3C-like proteinase	MD	-9.77	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
59	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-9.7	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	1
60	Tyrosine-protein kinase ABL2		-9.66	P42684	Pocket1	human	PDB	3
61	Non-structural protein 9	Dimer	-9.6	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
62	Non-structural protein 6		-9.41	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	1
63	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-9.37	P45983	Pocket1	human	Swiss-model	2
64	Papain-like protease	Monomer	-9.1	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
65	Non-structural protein 9	Monomer	-9.04	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
66	Nucleocapsid phosphoprotein	N terminal & Monomer	-9.03	QHD43423.2	Pocket2	SARS-CoV-2	PDB	1
67	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-8.88	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
68	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-8.65	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
69	Calnexin		-8.49	P27824	Pocket2	human	Swiss-model	1
70	C type lectin domain family 4 member M		-8.45	Q9H2X3	Pocket1	human	PDB	1
71	RAC-gamma serine/threonine-protein kinase		-8.25	Q9Y243	Pocket1	human	PDB	1
72	Calnexin	+Ca	-8.22	P27823	Pocket2	human		2
73	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-8.14	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	1
74	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-8.07	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
75	Envelope protein	Monomer	-7.88	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	1
76	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-7.54	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
77	ORF7a protein		-6.18	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	4

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