Aceneuramic acid

ID	MW	HBD	HBA
14017587	309.3	7	9

RB	NOA	Rings	logP
16	10	0	-4.17

Function

DrugBank ID:

DB11797

Description:

Aceneuramic acid has been used in trials studying the treatment of Distal Myopathy, Nonaka Type, Hereditary Inclusion Body Myopathy, and Distal Myopathy With Rimmed Vacuoles. [DrugBank]

Targets:

Not Available [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

CC(=O)N[C@H]([C@@H](O)CC(=O)C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO

2D structures:

3D structures:

Docking in target protein

Receptor: TMPRSS2

Docking Site: Catalytic pocket

Ligand: Aceneuramic acid

Vina score: -6.1

Off-target analysis based on homologus proteins (Homo sapiens)

Homologus protein	Vina score	Identity	Uniprot ID	Download
TMPRSS11B	-6.8	39%	Q86T26	Ligand Receptor
Acrosin	-6.5	40%	P10323	Ligand Receptor
TMPRSS11E	-6.4	42%	Q9UL52	Ligand Receptor
TMPRSS4	-6.4	43%	Q9NRS4	Ligand Receptor
Tryptase_gamma	-6.4	39%	Q9NRR2	Ligand Receptor
PKK	-6.2	42%	P03952	Ligand Receptor
PRSS56	-6.2	42%	P0CW18	Ligand Receptor
TMPRSS3	-6.2	47%	P57727	Ligand Receptor
TMPRSS11D	-6.1	43%	O60235	Ligand Receptor
TMPRSS13	-6.1	39%	Q9BYE2	Ligand Receptor
TMPRSS9	-6.1	43%	Q7Z410	Ligand Receptor
Testisin	-6.1	39%	Q9Y6M0	Ligand Receptor
CTRL-1	-6.0	39%	P40313	Ligand Receptor
Chymotrypsinogen-B2	-6.0	39%	Q6GPI1	Ligand Receptor
TMPRSS5	-6.0	44%	Q9H3S3	Ligand Receptor
Ovochymase-1	-5.8	41%	Q7RTY7	Ligand Receptor
Chymotrypsinogen-B	-5.5	40%	Q9CR35	Ligand Receptor

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

Step 1 - Target prediction for Aceneuramic acid: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of Aceneuramic acid in the SMILES input box.

Step 2 - Blind docking for Aceneuramic acid: 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 Aceneuramic acid to perform blind docking.

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