Prediction : n-4-acetylphenyl-2-4-keto-3-3-methoxypropylquinazolin-2-ylthioacetamide - 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 = 425.550 
logP = 1.671 
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
Azapropazone0.308
Compound 20.288
Iodipamide0.288
Compound 10.271
Indomethacin0.268
Phenylbutazone0.264
Dansyl-L-asparagine0.225
R-Warfarin0.172
Salicylic acid0.171
L-Thyroxine0.171
Diiodosalicylic acid0.156
CMPF0.149
Site 2_IIIA
Diazepam0.259
Dansyl-L-norvaline0.236
Dansyl-L-sarcosine0.207
L-Thyroxine0.171
(S)-Ibuprofen0.168
Diflunisal0.166
Indoxyl sulphate0.147
Propofol0.137
Site 3_IB
Azapropazone0.317
Compound 30.156
Bilirubin0.136
Fusidic acid0.108

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Chemical structure