D3Targets-2019-nCoV

D3Docking

Job Title:Mol-3

Job File:Conformer3D_CID_3220.sdf

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

Molecular Descriptors:Molecular Weight: 270.05
Lipid-Water partition: 1.89
Number of Hydrogen Bond Acceptors: 5
Number of Hydrogen Bond Donors: 3
Number of Rotatable Bonds: 0
Number of Heavy Atoms: 20
Number of Aliphatic Rings of a Molecular: 1
Number of Aromatic Rings of a Molecular: 2
Topological Polar Suface Area: 94.83
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		-11.48	O76074	Pocket1	human	PDB	3
2	RAC-alpha serine/threonine-protein kinase		-11.35	P31749	Pocket1	human	PDB	1
3	Dihydroorotate dehydrogenase		-10.89	Q02127	Pocket1	human	PDB	2
4	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-10.24	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
5	Heterogeneous nuclear ribonucleoprotein A1		-10.03	P09651	Pocket1	human	PDB	1
6	Non-structural protein 2		-9.93	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	1
7	RAC-beta serine/threonine-protein kinase		-9.87	P31751	Pocket1	human	PDB	2
8	Caveolin-2		-9.85	P51636	Pocket1	human	Robetta	2
9	Glycogen synthase kinase-3 beta		-9.8	P49841	Pocket1	human	PDB	1
10	Spike protein	Closed	-9.7	QHD43416.1	Pocket17	SARS-CoV-2	PDB	1
11	Nucleocapsid phosphoprotein	N terminal & Tetramer	-9.64	QHD43423.2	Pocket1	SARS-CoV-2	PDB	1
12	Non-structural protein 4		-9.55	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	4
13	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-9.53	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	5
14	Nucleocapsid phosphoprotein	N terminal	-9.52	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	2
15	Spike protein	Open	-9.5	QHD43416.1	Pocket6	SARS-CoV-2	PDB	1
16	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-9.49	P45983	Pocket1	human	Swiss-model	2
17	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-9.46	P53779	Pocket1	human	PDB	3
18	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-9.45	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
19	Complement Component 5	Monomer	-9.41	P01031	Pocket1	human	PDB	3
20	Complement Component 5	Dimer	-9.41	P01031	Pocket1	human	PDB	3
21	Eukaryotic initiation factor 4A-I		-9.38	P60842	Pocket2	human	PDB	5
22	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-9.37	P45984	Pocket1	human	Swiss-model	4
23	AP2-associated protein kinase 1		-9.25	Q2M2I8	Pocket1	human	PDB	1
24	RNA-dependent RNA polymerase	+RNA & +Mg	-9.22	QHD43415.1	Pocket1	SARS-CoV-2	PDB	3
25	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-9.09	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	4
26	ORF1ab 5325-5925 Helicase	Dimer	-9.09	QHD43415.1	Pocket5	SARS-CoV-2	Swiss-model	3
27	Tyrosine-protein kinase ABL2		-9.03	P42684	Pocket1	human	PDB	5
28	Uridylate-specific endoribonuclease	Monomer	-8.99	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
29	Uridylate-specific endoribonuclease	Dimer	-8.99	QHD43415.1	Pocket3	SARS-CoV-2	PDB	2
30	Transmembrane protease serine 2		-8.96	O15393	Pocket3	human	Robetta	1
31	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-8.95	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
32	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-8.92	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	2
33	Furin		-8.91	P09958	Pocket1	human	PDB	1
34	Papain-like proteinase	Trimer	-8.85	QHD43415.1	Pocket1	SARS-CoV-2	PDB	4
35	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-8.81	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	3
36	Spike protein S2 subunit		-8.81	/	Pocket1	SARS-CoV-2	PDB	2
37	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-8.81	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	3
38	Cyclophilin A		-8.75	P62937	Pocket1	human	PDB	3
39	Calnexin		-8.69	P27824	Pocket4	human	Swiss-model	1
40	3C-like proteinase	MD	-8.67	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
41	Spike protein	Closed	-8.66	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	3
42	3C-like proteinase	Dimer	-8.66	QHD43415.1	Pocket1	SARS-CoV-2	PDB	4
43	ADP ribose phosphatase	Monomer	-8.65	QHD43415.1	Pocket1	SARS-CoV-2	PDB	9
44	Complement Component 3		-8.64	P01024	Pocket8	human	PDB	2
45	Cathepsin L		-8.61	P07711	Pocket2	human	PDB	1
46	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-8.54	/	Pocket1	human	PDB	4
47	ADP ribose phosphatase	Dimer	-8.53	QHD43415.1	Pocket2	SARS-CoV-2	PDB	11
48	Envelope protein	Pentamer	-8.4	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	6
49	Spike protein	Open	-8.38	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	8
50	Calnexin	+Ca	-8.28	P27823	Pocket4	human		1
51	3C-like proteinase	MD	-8.23	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	4
52	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-8.1	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
53	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-8.04	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
54	RNA-dependent RNA polymerase		-8.04	QHD43415.1	Pocket19	SARS-CoV-2	PDB	2
55	Angiotensin converting enzyme 2		-8.02	P59594	Pocket4	human	PDB	1
56	Nucleocapsid phosphoprotein	C terminal	-8.02	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	6
57	Non-structural protein 6		-7.96	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	6
58	RAC-gamma serine/threonine-protein kinase		-7.91	Q9Y243	Pocket1	human	PDB	1
59	3C-like proteinase	MD	-7.9	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
60	3C-like proteinase	MD	-7.71	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
61	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-7.7	P78536	Pocket1	human		12
62	Disintegrin and metalloproteinase domain-containing protein 17		-7.65	P78536	Pocket1	human	Swiss-model	13
63	3C-like proteinase	Monomer	-7.64	QHD43415.1	Pocket1	SARS-CoV-2	PDB	3
64	Nucleocapsid phosphoprotein	N terminal & Monomer	-7.42	QHD43423.2	Pocket1	SARS-CoV-2	PDB	3
65	Papain-like protease	Monomer	-7.28	QHD43415.1	Pocket5	SARS-CoV-2	PDB	7
66	Non-structural protein 9	Dimer	-7.22	QHD43415.1	Pocket2	SARS-CoV-2	PDB	7
67	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-7.21	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	8
68	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-7.2	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	7
69	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-7.11	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	8
70	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-7.07	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	1
71	Spike protein-heptad repeat 1		-7.04	QHD43416.1	Pocket9	SARS-CoV-2	Swiss-model	5
72	Non-structural protein 9	Monomer	-6.86	QHD43415.1	Pocket1	SARS-CoV-2	PDB	6
73	Envelope protein	Monomer	-6.7	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	3
74	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-6.55	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
75	C type lectin domain family 4 member M		-6.52	Q9H2X3	Pocket1	human	PDB	4
76	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-6.3	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	13
77	ORF7a protein		-5.85	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	9

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