Prediction : n-benzyl-2-cyclopropyl-4-ethylphenylcarbamoylamino-n-2-thenylacetamide - 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 = 447.650 
logP = 5.184 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 3 


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 20.339
Compound 10.339
Iodipamide0.237
Indomethacin0.236
Dansyl-L-asparagine0.221
Phenylbutazone0.212
Azapropazone0.193
L-Thyroxine0.176
R-Warfarin0.129
Salicylic acid0.118
Diiodosalicylic acid0.114
CMPF0.098
Site 2_IIIA
Diazepam0.246
Dansyl-L-norvaline0.233
Dansyl-L-sarcosine0.224
L-Thyroxine0.176
(S)-Ibuprofen0.148
Propofol0.140
Indoxyl sulphate0.129
Diflunisal0.127
Site 3_IB
Azapropazone0.198
Bilirubin0.164
Compound 30.162
Fusidic acid0.107

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Chemical structure