Prediction : n-1-naphthyl-5-phenyl-7-trifluoromethyl-124triazolo15-apyrimidine-2-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 2 (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 = 433.420 
logP = 5.311 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
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
Azapropazone0.293
Iodipamide0.270
Compound 10.262
Compound 20.261
Phenylbutazone0.234
Indomethacin0.231
Salicylic acid0.181
Diiodosalicylic acid0.180
CMPF0.173
Dansyl-L-asparagine0.159
L-Thyroxine0.155
R-Warfarin0.142
Site 2_IIIA
Diazepam0.262
Diflunisal0.244
Dansyl-L-sarcosine0.175
Dansyl-L-norvaline0.160
L-Thyroxine0.155
Indoxyl sulphate0.150
(S)-Ibuprofen0.127
Propofol0.119
Site 3_IB
Azapropazone0.284
Bilirubin0.169
Compound 30.168
Fusidic acid0.085

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Chemical structure