Prediction : 2-hydroxy-5-methyl-n-3-pyrazol-1-ylpropylbenzamide - 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: Albumin ligand (prediction accuracy: 92.1%), binding site 1 (prediction accuracy: 80.0%)

Submit experimental proof

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

Calculated physicochemical properties:

Molecular Weight	=	259.340
logP	=	1.618
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index	=	1.000
number of carboxylic acids (aliphatic)	=	0
number of substituted benzene C(sp2)	=	3

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
Compound 2	0.329
Compound 1	0.321
Azapropazone	0.321
Salicylic acid	0.287
Indomethacin	0.279
Diiodosalicylic acid	0.262
Iodipamide	0.219
L-Thyroxine	0.207
Phenylbutazone	0.190
Dansyl-L-asparagine	0.185
R-Warfarin	0.139
CMPF	0.123

Site 2_IIIA
Diflunisal	0.278
Propofol	0.234
L-Thyroxine	0.207
Dansyl-L-norvaline	0.172
(S)-Ibuprofen	0.170
Dansyl-L-sarcosine	0.159
Indoxyl sulphate	0.142
Diazepam	0.135

Site 3_IB
Azapropazone	0.303
Fusidic acid	0.164
Bilirubin	0.150
Compound 3	0.114

Latest Predictions

Chemical structure