Prediction : 5-2-ethoxybenzoylamino-3-methyl-thiophene-24-dicarboxylic-acid-o4-isopropyl-ester-o2-methyl-ester - 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 = 405.510 
logP = 3.948 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
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
Iodipamide0.247
Indomethacin0.221
Compound 10.215
Compound 20.209
Azapropazone0.192
L-Thyroxine0.175
Phenylbutazone0.170
Salicylic acid0.163
Diiodosalicylic acid0.158
Dansyl-L-asparagine0.153
CMPF0.142
R-Warfarin0.134
Site 2_IIIA
Diazepam0.202
Diflunisal0.176
L-Thyroxine0.175
Dansyl-L-norvaline0.154
(S)-Ibuprofen0.126
Dansyl-L-sarcosine0.126
Propofol0.113
Indoxyl sulphate0.105
Site 3_IB
Compound 30.211
Azapropazone0.188
Bilirubin0.179
Fusidic acid0.118

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Chemical structure