Prediction : 4-pyrazol-1-ylmethyl-n-4-pyrazol-1-ylphenylbenzamide - 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 = 343.420 
logP = 3.075 
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
Compound 20.347
Compound 10.331
Iodipamide0.331
Indomethacin0.312
Azapropazone0.277
Salicylic acid0.257
Phenylbutazone0.248
Diiodosalicylic acid0.227
Dansyl-L-asparagine0.195
L-Thyroxine0.184
CMPF0.122
R-Warfarin0.106
Site 2_IIIA
Diazepam0.233
Diflunisal0.225
Dansyl-L-norvaline0.199
Dansyl-L-sarcosine0.196
(S)-Ibuprofen0.195
Indoxyl sulphate0.188
L-Thyroxine0.184
Propofol0.165
Site 3_IB
Azapropazone0.279
Compound 30.133
Bilirubin0.132
Fusidic acid0.092

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Chemical structure