D3Targets-2019-nCoV

D3Docking

Job Title:title_220429153421

Job File:Untitled-2.sdf

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

Molecular Descriptors:Molecular Weight: 339.06
Lipid-Water partition: -3.82
Number of Hydrogen Bond Acceptors: 10
Number of Hydrogen Bond Donors: 6
Number of Rotatable Bonds: 5
Number of Heavy Atoms: 22
Number of Aliphatic Rings of a Molecular: 1
Number of Aromatic Rings of a Molecular: 1
Topological Polar Suface Area: 216.27
Druglikeness: Good

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	RNA-dependent RNA polymerase	+RNA & +Mg	-10.13	QHD43415.1	Pocket6	SARS-CoV-2	PDB	3
2	RNA-dependent RNA polymerase	Only Nsp12 & MD	-8.94	P0DTD1	Pocket3	SARS-CoV-2	Molecular Dynamics	1
3	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-8.08	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
4	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-7.73	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
5	RNA-dependent RNA polymerase		-7.23	QHD43415.1	Pocket4	SARS-CoV-2	PDB	12

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