Prediction : 2-4-33-diphenylpropanoylamino-3-thienyl-5-hydroxy-4-keto-1h-pyrimidine-6-carboxylic-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 = 461.530 
logP = 2.605 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
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 10.300
Compound 20.277
Iodipamide0.251
Azapropazone0.224
Indomethacin0.224
Phenylbutazone0.192
CMPF0.186
R-Warfarin0.181
L-Thyroxine0.175
Dansyl-L-asparagine0.157
Salicylic acid0.150
Diiodosalicylic acid0.145
Site 2_IIIA
Diazepam0.237
L-Thyroxine0.175
(S)-Ibuprofen0.160
Diflunisal0.159
Dansyl-L-norvaline0.158
Dansyl-L-sarcosine0.134
Indoxyl sulphate0.127
Propofol0.116
Site 3_IB
Bilirubin0.245
Azapropazone0.225
Compound 30.188
Fusidic acid0.105

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Chemical structure