Prediction : 5-cyclopropanecarbonylamino-3-methyl-n-3-trifluoromethoxyphenylthiophene-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 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 = 384.410 
logP = 5.177 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
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
Iodipamide0.285
Indomethacin0.243
Phenylbutazone0.242
Compound 10.241
Compound 20.235
Dansyl-L-asparagine0.200
Azapropazone0.194
L-Thyroxine0.156
R-Warfarin0.137
Salicylic acid0.130
Diiodosalicylic acid0.126
CMPF0.120
Site 2_IIIA
Dansyl-L-norvaline0.197
Diazepam0.190
Dansyl-L-sarcosine0.163
L-Thyroxine0.156
Indoxyl sulphate0.138
Diflunisal0.130
Propofol0.106
(S)-Ibuprofen0.095
Site 3_IB
Compound 30.251
Azapropazone0.198
Bilirubin0.192
Fusidic acid0.113

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Chemical structure