Prediction : 13-diketo-n-1-methylpyrazol-3-yl-2-phenethyl-isoindoline-5-carboxamide - albumin

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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%)




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





Calculated physicochemical properties:

Molecular Weight = 374.430 
logP = 2.741 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 4 


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 20.383
Compound 10.375
Indomethacin0.307
Azapropazone0.264
Iodipamide0.229
L-Thyroxine0.205
Phenylbutazone0.205
Salicylic acid0.197
Diiodosalicylic acid0.194
Dansyl-L-asparagine0.180
CMPF0.151
R-Warfarin0.141
Site 2_IIIA
Diflunisal0.211
L-Thyroxine0.205
Propofol0.195
Diazepam0.189
Dansyl-L-norvaline0.182
Dansyl-L-sarcosine0.179
(S)-Ibuprofen0.174
Indoxyl sulphate0.129
Site 3_IB
Azapropazone0.265
Bilirubin0.167
Compound 30.158
Fusidic acid0.113

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Chemical structure