D3Targets-2019-nCoV

D3Docking

Job Title:jubie_210408000936

Job File:Structure2D_CID_64143.sdf

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

Molecular Descriptors:Molecular Weight: 567.31
Lipid-Water partition: 4.75
Number of Hydrogen Bond Acceptors: 6
Number of Hydrogen Bond Donors: 4
Number of Rotatable Bonds: 9
Number of Heavy Atoms: 40
Number of Aliphatic Rings of a Molecular: 2
Number of Aromatic Rings of a Molecular: 2
Topological Polar Suface Area: 101.9
Druglikeness: Good

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	1-phosphatidylinositol 3-phosphate 5-kinase		-12.26	Q9Y2I7	Pocket2	human	PDB	1
2	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-10.62	P53779	Pocket1	human	PDB	1
3	Glycogen synthase kinase-3 beta		-10.19	P49841	Pocket1	human	PDB	1
4	Complement Component 5	Monomer	-10.18	P01031	Pocket1	human	PDB	1
5	Complement Component 5	Dimer	-9.91	P01031	Pocket1	human	PDB	1
6	RAC-alpha serine/threonine-protein kinase		-9.55	P31749	Pocket1	human	PDB	10
7	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-9.5	/	Pocket1	human	PDB	2
8	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-9.43	P45983	Pocket1	human	Swiss-model	2
9	Disintegrin and metalloproteinase domain-containing protein 17		-9.38	P78536	Pocket1	human	Swiss-model	1
10	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-9.3	P78536	Pocket1	human		1
11	Elongation factor 1-alpha 1		-9.18	P68104	Pocket3	human	PDB	2
12	Transmembrane protease serine 2		-9.05	O15393	Pocket1	human	Robetta	2
13	Caveolin-2		-9.03	P51636	Pocket1	human	Robetta	8
14	Complement Component 3		-9.01	P01024	Pocket1	human	PDB	2
15	RAC-beta serine/threonine-protein kinase		-8.94	P31751	Pocket1	human	PDB	3
16	Heterogeneous nuclear ribonucleoprotein A1		-8.94	P09651	Pocket1	human	PDB	4
17	Sigma-1 receptor		-8.9	Q99720	Pocket1	human	PDB	1
18	Eukaryotic initiation factor 4A-I		-8.81	P60842	Pocket1	human	PDB	2
19	Angiotensin converting enzyme 2		-8.78	P59594	Pocket1	human	PDB	3
20	Cyclophilin A		-8.76	P62937	Pocket1	human	PDB	3
21	Tyrosine-protein kinase receptor UFO		-8.59	P30530	Pocket1	human	PDB	1
22	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-8.56	P45984	Pocket1	human	Swiss-model	13
23	Dihydroorotate dehydrogenase		-8.49	Q02127	Pocket1	human	PDB	30
24	AP2-associated protein kinase 1		-8.45	Q2M2I8	Pocket1	human	PDB	3
25	Furin		-8.32	P09958	Pocket1	human	PDB	3
26	Tyrosine-protein kinase ABL2		-8.13	P42684	Pocket1	human	PDB	17
27	cGMP-specific 3',5'-cyclic phosphodiesterase		-8.12	O76074	Pocket5	human	PDB	1
28	RAC-gamma serine/threonine-protein kinase		-7.79	Q9Y243	Pocket1	human	PDB	2
29	Cathepsin L		-7.63	P07711	Pocket2	human	PDB	4
30	Calnexin		-7.45	P27824	Pocket2	human	Swiss-model	2
31	Calnexin	+Ca	-7.4	P27823	Pocket4	human		4
32	C type lectin domain family 4 member M		-7.16	Q9H2X3	Pocket1	human	PDB	2
33	Basigin		-6.59	P35613	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).

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