Prediction : 2-3e-3-3-2-furfuryl-4-keto-2-thioxo-thiazolidin-5-ylidene-2-keto-indolin-1-ylacetic-acid - 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 = 400.460 
logP = 2.816 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
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
Compound 20.227
Compound 10.224
Indomethacin0.217
Iodipamide0.210
Azapropazone0.207
Phenylbutazone0.182
Dansyl-L-asparagine0.158
L-Thyroxine0.152
CMPF0.149
R-Warfarin0.138
Diiodosalicylic acid0.084
Salicylic acid0.080
Site 2_IIIA
Diazepam0.236
L-Thyroxine0.152
Dansyl-L-norvaline0.151
Dansyl-L-sarcosine0.140
(S)-Ibuprofen0.118
Indoxyl sulphate0.098
Diflunisal0.092
Propofol0.086
Site 3_IB
Bilirubin0.228
Compound 30.209
Azapropazone0.199
Fusidic acid0.105

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Chemical structure