Prediction : 2-4-methylphenoxyacetic-acid - albumin

Predict more albumin - ligand interactions now!

Reference

When using this server please cite the following paper:

Zsila F, Bikadi Z, Malik D, Hari P, Pechan I, Berces A, Hazai E.

Evaluation of drug-human serum albumin binding interactions with support vector machine aided online automated docking.

Bioinformatics. 2011 May 18.

Prediction summary

SVM prediction results:

SVM : albumin prediction

Prediction result: Non albumin ligand (prediction accuracy: 92.1%)

Submit experimental proof

Please note that binding site 3 prediction is not included in the built in SVM model.

Calculated physicochemical properties:

Molecular Weight	=	166.190
logP	=	1.969
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index	=	0.000
number of carboxylic acids (aliphatic)	=	1
number of substituted benzene C(sp2)	=	2

Ligand Similarity:

In the following tables the similarities of the query compound to the original X-Ray compunds are presented. Similarity is calculated based on Tanimoto fingerprints. The value ranges from 0 to 1, with 1 being identical to the original X-Ray compound.

Site 1_IIA
Salicylic acid	0.440
Diiodosalicylic acid	0.344
L-Thyroxine	0.319
Indomethacin	0.213
R-Warfarin	0.178
Iodipamide	0.152
Azapropazone	0.131
Dansyl-L-asparagine	0.130
Compound 2	0.119
CMPF	0.118
Compound 1	0.116
Phenylbutazone	0.077

Site 2_IIIA
Propofol	0.426
L-Thyroxine	0.319
Diflunisal	0.307
(S)-Ibuprofen	0.293
Dansyl-L-sarcosine	0.156
Dansyl-L-norvaline	0.142
Indoxyl sulphate	0.130
Diazepam	0.106

Site 3_IB
Azapropazone	0.136
Fusidic acid	0.126
Bilirubin	0.060
Compound 3	0.056

Latest Predictions

Chemical structure