Prediction : 3-3-phenylpyrrolidino-1-2-thienylpropan-1-one - 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 = 285.440 
logP = 3.590 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 1 


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 10.281
Compound 20.280
L-Thyroxine0.248
Indomethacin0.218
Iodipamide0.214
Salicylic acid0.189
R-Warfarin0.176
Phenylbutazone0.176
Diiodosalicylic acid0.176
Dansyl-L-asparagine0.171
Azapropazone0.149
CMPF0.137
Site 2_IIIA
(S)-Ibuprofen0.261
L-Thyroxine0.248
Propofol0.200
Diflunisal0.198
Dansyl-L-norvaline0.191
Diazepam0.135
Dansyl-L-sarcosine0.134
Indoxyl sulphate0.074
Site 3_IB
Azapropazone0.159
Compound 30.155
Fusidic acid0.138
Bilirubin0.125

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Chemical structure