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beta,beta'-(4-Methoxy-1,3-phenylene)bis(2'-hydroxy-4',6'-dimethoxyacrylophenone)

ID	MW	HBD	HBA
101526067	520.5	2	4

RB	NOA	Rings	logP
13	9	3	5.71

Function

Not available

Structures

SMILES:

COc1cc(O)c(C(=O)/C=C/c2ccc(OC)c(/C=C/C(=O)c3c(O)cc(OC)cc3OC)c2)c(OC)c1

2D structures:

3D structures:

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: beta,beta'-(4-Methoxy-1,3-phenylene)bis(2'-hydroxy-4',6'-dimethoxyacrylophenone)

Vina score: -7.4

Off-target analysis based on ligand similarity (Homo sapiens)

Step 1 - Target prediction for beta,beta'-(4-Methoxy-1,3-phenylene)bis(2'-hydroxy-4',6'-dimethoxyacrylophenone): SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of beta,beta'-(4-Methoxy-1,3-phenylene)bis(2'-hydroxy-4',6'-dimethoxyacrylophenone) in the SMILES input box.

Step 2 - Blind docking for beta,beta'-(4-Methoxy-1,3-phenylene)bis(2'-hydroxy-4',6'-dimethoxyacrylophenone): CB-Dock

Tips: Click on the link to jump to the 'CB-Dock' webserver. Upload the structure file of target predicted by 'SwissTargetPrediction' and the 2D/3D structure file of beta,beta'-(4-Methoxy-1,3-phenylene)bis(2'-hydroxy-4',6'-dimethoxyacrylophenone) to perform blind docking.