D3Targets-2019-nCoV

D3Docking

Job Title:aloin_d3_targets

Job File:aloin.sdf

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

Molecular Descriptors:Molecular Weight: 418.13
Lipid-Water partition: -0.89
Number of Hydrogen Bond Acceptors: 9
Number of Hydrogen Bond Donors: 7
Number of Rotatable Bonds: 3
Number of Heavy Atoms: 30
Number of Aliphatic Rings of a Molecular: 2
Number of Aromatic Rings of a Molecular: 2
Topological Polar Suface Area: 167.91
Druglikeness: Good

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	Spike protein	Closed	-12.24	QHD43416.1	Pocket2	SARS-CoV-2	PDB	1
2	Spike protein	Open	-12.15	QHD43416.1	Pocket2	SARS-CoV-2	PDB	1
3	RNA-dependent RNA polymerase	+RNA & +Mg	-11.5	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
4	RAC-alpha serine/threonine-protein kinase		-10.97	P31749	Pocket1	human	PDB	3
5	Uridylate-specific endoribonuclease	Monomer	-10.74	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
6	Uridylate-specific endoribonuclease	Dimer	-10.62	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
7	Complement Component 5	Monomer	-10.58	P01031	Pocket1	human	PDB	1
8	3C-like proteinase	Dimer	-10.38	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
9	1-phosphatidylinositol 3-phosphate 5-kinase		-10.25	Q9Y2I7	Pocket2	human	PDB	7
10	cGMP-specific 3',5'-cyclic phosphodiesterase		-10.19	O76074	Pocket5	human	PDB	1
11	Papain-like proteinase	Trimer	-10.16	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
12	RNA-dependent RNA polymerase		-10.16	QHD43415.1	Pocket3	SARS-CoV-2	PDB	1
13	Nonstructural protein NS8	Dimer	-9.99	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	2
14	Elongation factor 1-alpha 1		-9.97	P68104	Pocket3	human	PDB	1
15	Complement Component 5	Dimer	-9.9	P01031	Pocket8	human	PDB	1
16	Furin		-9.89	P09958	Pocket1	human	PDB	1
17	ADP ribose phosphatase	Dimer	-9.89	QHD43415.1	Pocket2	SARS-CoV-2	PDB	2
18	ADP ribose phosphatase	Monomer	-9.87	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
19	Nucleocapsid phosphoprotein	C terminal & Monomer	-9.72	P0DTC9	Pocket1	SARS-CoV-2	PDB	1
20	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-9.67	/	Pocket1	human	PDB	2
21	Spike protein S2 subunit		-9.64	/	Pocket1	SARS-CoV-2	PDB	1
22	Nucleocapsid phosphoprotein	N terminal & Tetramer	-9.64	QHD43423.2	Pocket1	SARS-CoV-2	PDB	1
23	Eukaryotic initiation factor 4A-I		-9.63	P60842	Pocket2	human	PDB	4
24	Plasminogen activator inhibitor 1	Monomer	-9.59	P05121	Pocket3	human	PDB	1
25	Heterogeneous nuclear ribonucleoprotein A1		-9.59	P09651	Pocket1	human	PDB	1
26	AP2-associated protein kinase 1		-9.56	Q2M2I8	Pocket8	human	PDB	1
27	Nucleocapsid phosphoprotein	C terminal & Dimer	-9.55	P0DTC9	Pocket1	SARS-CoV-2	PDB	1
28	2'-O-Methyltransferase		-9.36	P0DTD1	Pocket1	SARS-CoV-2	PDB	1
29	RAC-beta serine/threonine-protein kinase		-9.33	P31751	Pocket1	human	PDB	3
30	Tyrosine-protein kinase ABL2		-9.33	P42684	Pocket1	human	PDB	4
31	Angiotensin converting enzyme 2		-9.28	P59594	Pocket1	human	PDB	2
32	Complement Component 3		-9.17	P01024	Pocket1	human	PDB	2
33	Dihydroorotate dehydrogenase		-9.15	Q02127	Pocket2	human	PDB	2
34	Glycogen synthase kinase-3 beta		-9.13	P49841	Pocket1	human	PDB	4
35	Tyrosine-protein kinase receptor UFO		-9.07	P30530	Pocket1	human	PDB	1
36	3C-like proteinase	Monomer	-8.97	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
37	Non-structural protein 7 + Non-structural protein 8	Complex	-8.95	P0DTC1	Pocket1	SARS-CoV-2	PDB	1
38	Papain-like protease	Monomer	-8.82	QHD43415.1	Pocket5	SARS-CoV-2	PDB	1
39	Non-structural protein 10		-8.71	P0DTC1	Pocket1	SARS-CoV-2	PDB	1
40	Nonstructural protein NS8	Monomer	-8.62	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	1
41	Heat shock protein 90		-8.57	P07900	Pocket3	human	PDB	3
42	Cathepsin L		-8.51	P07711	Pocket2	human	PDB	1
43	Calnexin	+Ca	-8.49	P27823	Pocket4	human		1
44	Nucleocapsid phosphoprotein	N terminal & Monomer	-8.45	QHD43423.2	Pocket1	SARS-CoV-2	PDB	1
45	Sigma-1 receptor		-8.35	Q99720	Pocket1	human	PDB	1
46	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-8.29	P53779	Pocket4	human	PDB	1
47	Non-structural protein 9	Dimer	-8.11	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
48	Cyclophilin A		-8.06	P62937	Pocket1	human	PDB	4
49	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-7.99	P78536	Pocket1	human		7
50	ORF7a protein		-7.94	P0DTC7	Pocket1	SARS-CoV-2	PDB	1
51	RAC-gamma serine/threonine-protein kinase		-7.89	Q9Y243	Pocket3	human	PDB	1
52	Guanylate kinase		-7.85	Q16774	Pocket1	human	PDB	1
53	Basigin		-7.64	P35613	Pocket2	human	PDB	1
54	Envelope protein	Pentamer	-7.43	P0DTC4	Pocket1	SARS-CoV-2	PDB	26
55	Non-structural protein 9	Monomer	-7.31	QHD43415.1	Pocket3	SARS-CoV-2	PDB	1
56	C type lectin domain family 4 member M		-7.27	Q9H2X3	Pocket1	human	PDB	2

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