D3Targets-2019-nCoV

D3Docking

Job Title:Mol-9

Job File:Conformer3D_CID_5281255.sdf

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

Molecular Descriptors:Molecular Weight: 324.14
Lipid-Water partition: 4.21
Number of Hydrogen Bond Acceptors: 4
Number of Hydrogen Bond Donors: 3
Number of Rotatable Bonds: 5
Number of Heavy Atoms: 24
Number of Aliphatic Rings of a Molecular: 0
Number of Aromatic Rings of a Molecular: 2
Topological Polar Suface Area: 77.76
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		-10.69	O76074	Pocket1	human	PDB	8
2	Dihydroorotate dehydrogenase		-10.62	Q02127	Pocket1	human	PDB	4
3	RAC-alpha serine/threonine-protein kinase		-9.96	P31749	Pocket1	human	PDB	8
4	ADP ribose phosphatase	Monomer	-9.88	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
5	RNA-dependent RNA polymerase	+RNA & +Mg	-9.85	QHD43415.1	Pocket6	SARS-CoV-2	PDB	4
6	ADP ribose phosphatase	Dimer	-9.83	QHD43415.1	Pocket2	SARS-CoV-2	PDB	2
7	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-9.76	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	5
8	Non-structural protein 2		-9.62	QHD43415.1	Pocket4	SARS-CoV-2	Robetta	4
9	Tyrosine-protein kinase ABL2		-9.59	P42684	Pocket1	human	PDB	3
10	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-9.56	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
11	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-9.44	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	5
12	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-9.41	P45984	Pocket1	human	Swiss-model	4
13	Spike protein	Closed	-9.18	QHD43416.1	Pocket1	SARS-CoV-2	PDB	2
14	Complement Component 5	Monomer	-9.14	P01031	Pocket1	human	PDB	4
15	Eukaryotic initiation factor 4A-I		-9.09	P60842	Pocket2	human	PDB	6
16	Non-structural protein 4		-9.09	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	6
17	Nucleocapsid phosphoprotein	N terminal & Tetramer	-9.07	QHD43423.2	Pocket1	SARS-CoV-2	PDB	2
18	Spike protein	Open	-9.02	QHD43416.1	Pocket8	SARS-CoV-2	PDB	2
19	Complement Component 5	Dimer	-9.01	P01031	Pocket1	human	PDB	5
20	Glycogen synthase kinase-3 beta		-8.99	P49841	Pocket1	human	PDB	4
21	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-8.97	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
22	Angiotensin converting enzyme 2		-8.96	P59594	Pocket1	human	PDB	3
23	Papain-like proteinase	Trimer	-8.89	QHD43415.1	Pocket3	SARS-CoV-2	PDB	2
24	ORF1ab 5325-5925 Helicase	Dimer	-8.83	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
25	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-8.81	P45983	Pocket1	human	Swiss-model	6
26	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-8.81	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	2
27	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-8.79	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
28	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-8.79	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	6
29	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-8.79	P53779	Pocket1	human	PDB	8
30	Furin		-8.74	P09958	Pocket1	human	PDB	2
31	AP2-associated protein kinase 1		-8.74	Q2M2I8	Pocket5	human	PDB	1
32	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-8.73	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
33	Transmembrane protease serine 2		-8.73	O15393	Pocket2	human	Robetta	2
34	Spike protein	Open	-8.67	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	4
35	RAC-beta serine/threonine-protein kinase		-8.64	P31751	Pocket1	human	PDB	5
36	Nucleocapsid phosphoprotein	N terminal	-8.57	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	11
37	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-8.54	P78536	Pocket1	human		3
38	Disintegrin and metalloproteinase domain-containing protein 17		-8.53	P78536	Pocket1	human	Swiss-model	3
39	3C-like proteinase	Dimer	-8.52	QHD43415.1	Pocket1	SARS-CoV-2	PDB	5
40	Heterogeneous nuclear ribonucleoprotein A1		-8.5	P09651	Pocket2	human	PDB	2
41	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-8.46	/	Pocket1	human	PDB	5
42	Uridylate-specific endoribonuclease	Dimer	-8.43	QHD43415.1	Pocket3	SARS-CoV-2	PDB	7
43	Caveolin-2		-8.4	P51636	Pocket1	human	Robetta	18
44	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-8.39	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model	6
45	Uridylate-specific endoribonuclease	Monomer	-8.3	QHD43415.1	Pocket1	SARS-CoV-2	PDB	9
46	Non-structural protein 6		-8.26	QHD43415.1	Pocket2	SARS-CoV-2	Robetta	2
47	Nucleocapsid phosphoprotein	C terminal	-8.19	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	6
48	3C-like proteinase	MD	-8.16	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	4
49	Papain-like protease	Monomer	-8.15	QHD43415.1	Pocket5	SARS-CoV-2	PDB	2
50	Spike protein	Closed	-8.12	QHD43416.1	Pocket6	SARS-CoV-2	Swiss-model	4
51	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-8.07	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
52	Envelope protein	Pentamer	-8.06	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	11
53	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-8.05	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	3
54	Complement Component 3		-8.04	P01024	Pocket2	human	PDB	3
55	Non-structural protein 9	Monomer	-8.02	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
56	RNA-dependent RNA polymerase		-8.01	QHD43415.1	Pocket4	SARS-CoV-2	PDB	5
57	Non-structural protein 9	Dimer	-7.91	QHD43415.1	Pocket3	SARS-CoV-2	PDB	1
58	3C-like proteinase	MD	-7.79	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
59	Cyclophilin A		-7.78	P62937	Pocket1	human	PDB	4
60	Spike protein-heptad repeat 1		-7.71	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	2
61	3C-like proteinase	Monomer	-7.68	QHD43415.1	Pocket5	SARS-CoV-2	PDB	3
62	Nucleocapsid phosphoprotein	N terminal & Monomer	-7.67	QHD43423.2	Pocket1	SARS-CoV-2	PDB	2
63	Cathepsin L		-7.64	P07711	Pocket2	human	PDB	4
64	3C-like proteinase	MD	-7.56	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	5
65	Spike protein S2 subunit		-7.51	/	Pocket1	SARS-CoV-2	PDB	9
66	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-7.42	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
67	3C-like proteinase	MD	-7.42	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	6
68	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-7.32	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	7
69	RAC-gamma serine/threonine-protein kinase		-7.31	Q9Y243	Pocket1	human	PDB	4
70	Calnexin		-7.28	P27824	Pocket1	human	Swiss-model	3
71	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-7.2	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	5
72	Calnexin	+Ca	-7.02	P27823	Pocket4	human		9
73	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-7	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	5
74	C type lectin domain family 4 member M		-6.98	Q9H2X3	Pocket1	human	PDB	3
75	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-6.8	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
76	Envelope protein	Monomer	-6.01	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	7
77	ORF7a protein		-6.01	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	5

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