Prediction : n-homopiperonyl-1-phenyl-56-dihydro-4h-cyclopentacpyrazole-3-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 = 375.460 
logP = 4.293 
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 20.340
Compound 10.324
Indomethacin0.311
Azapropazone0.263
L-Thyroxine0.231
Iodipamide0.169
R-Warfarin0.162
Phenylbutazone0.161
Dansyl-L-asparagine0.154
CMPF0.152
Diiodosalicylic acid0.138
Salicylic acid0.136
Site 2_IIIA
L-Thyroxine0.231
Diazepam0.168
Diflunisal0.150
Dansyl-L-norvaline0.150
Dansyl-L-sarcosine0.133
Propofol0.128
Indoxyl sulphate0.127
(S)-Ibuprofen0.123
Site 3_IB
Azapropazone0.255
Bilirubin0.206
Compound 30.177
Fusidic acid0.121

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Chemical structure