D3Targets-2019-nCoV

D3Docking

Job Title:title_210712163821

Job File:38.sdf

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

Molecular Descriptors:Molecular Weight: 758.41
Lipid-Water partition: 2.98
Number of Hydrogen Bond Acceptors: 8
Number of Hydrogen Bond Donors: 7
Number of Rotatable Bonds: 20
Number of Heavy Atoms: 55
Number of Aliphatic Rings of a Molecular: 0
Number of Aromatic Rings of a Molecular: 3
Topological Polar Suface Area: 195.19
Druglikeness: Maybe bad

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	3C-like proteinase	Dimer	-9.63	QHD43415.1	Pocket2	SARS-CoV-2	PDB	1
2	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-9.18	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
3	3C-like proteinase	MD	-7.91	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
4	3C-like proteinase	MD	-7.64	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	12
5	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-7.3	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	13
6	3C-like proteinase	Monomer	-7.18	QHD43415.1	Pocket2	SARS-CoV-2	PDB	8
7	3C-like proteinase	MD	-7.02	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	5
8	3C-like proteinase	MD	-6.53	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	22

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