Prediction : 4-tert-butyl-n-2-4-chlorophenylacetylbenzohydrazide - 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 = 344.870 
logP = 3.971 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
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
Indomethacin0.336
Compound 20.241
Compound 10.235
Salicylic acid0.224
L-Thyroxine0.216
Phenylbutazone0.215
Diiodosalicylic acid0.192
Iodipamide0.184
CMPF0.179
R-Warfarin0.171
Azapropazone0.156
Dansyl-L-asparagine0.110
Site 2_IIIA
(S)-Ibuprofen0.321
L-Thyroxine0.216
Propofol0.207
Diflunisal0.182
Diazepam0.180
Dansyl-L-norvaline0.109
Dansyl-L-sarcosine0.092
Indoxyl sulphate0.088
Site 3_IB
Azapropazone0.155
Compound 30.109
Bilirubin0.101
Fusidic acid0.086

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Chemical structure