D3Targets-2019-nCoV

D3Docking

Job Title:title_210712161813

Job File:2abc.sdf

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

Molecular Descriptors:Molecular Weight: 506.07
Lipid-Water partition: 6.49
Number of Hydrogen Bond Acceptors: 5
Number of Hydrogen Bond Donors: 3
Number of Rotatable Bonds: 10
Number of Heavy Atoms: 33
Number of Aliphatic Rings of a Molecular: 0
Number of Aromatic Rings of a Molecular: 3
Topological Polar Suface Area: 96.3
Druglikeness: Maybe bad

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-9.11	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2

Score:export to excel

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