Prediction : 2-4-keto-1h-quinazolin-2-ylthio-n-p-tolylacetamide - 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 = 325.420 
logP = 2.280 
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
Iodipamide0.292
Phenylbutazone0.245
Compound 20.235
Azapropazone0.232
Compound 10.230
Dansyl-L-asparagine0.214
Indomethacin0.206
Salicylic acid0.194
Diiodosalicylic acid0.172
R-Warfarin0.146
L-Thyroxine0.135
CMPF0.124
Site 2_IIIA
Dansyl-L-sarcosine0.235
Dansyl-L-norvaline0.219
Diazepam0.218
Diflunisal0.183
Indoxyl sulphate0.150
(S)-Ibuprofen0.138
L-Thyroxine0.135
Propofol0.127
Site 3_IB
Azapropazone0.239
Compound 30.151
Bilirubin0.113
Fusidic acid0.072

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Chemical structure