Prediction : n-3-34-dihydro-1h-isoquinolin-2-yl-3-keto-propyl-2-naphthamide - 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 = 358.470 
logP = 3.119 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 5 


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 20.403
Compound 10.384
Indomethacin0.313
Phenylbutazone0.245
Iodipamide0.239
L-Thyroxine0.210
Salicylic acid0.190
Diiodosalicylic acid0.188
Azapropazone0.172
Dansyl-L-asparagine0.157
R-Warfarin0.155
CMPF0.125
Site 2_IIIA
L-Thyroxine0.210
(S)-Ibuprofen0.196
Propofol0.188
Diflunisal0.179
Diazepam0.166
Dansyl-L-norvaline0.143
Dansyl-L-sarcosine0.137
Indoxyl sulphate0.110
Site 3_IB
Azapropazone0.172
Bilirubin0.144
Fusidic acid0.116
Compound 30.115

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Chemical structure