Prediction : 2-3-ethyl-4-keto-quinazolin-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: Non albumin ligand (prediction accuracy: 92.1%)




Please note that binding site 3 prediction is not included in the built in SVM model.





Calculated physicochemical properties:

Molecular Weight = 263.350 
logP = 0.566 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 2 


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
Azapropazone0.294
Dansyl-L-asparagine0.228
Phenylbutazone0.226
Compound 20.213
Indomethacin0.198
Compound 10.196
Iodipamide0.190
Salicylic acid0.147
L-Thyroxine0.131
Diiodosalicylic acid0.130
R-Warfarin0.129
CMPF0.107
Site 2_IIIA
Dansyl-L-norvaline0.234
Dansyl-L-sarcosine0.206
Indoxyl sulphate0.154
Diazepam0.144
Diflunisal0.135
L-Thyroxine0.131
(S)-Ibuprofen0.123
Propofol0.101
Site 3_IB
Azapropazone0.303
Compound 30.132
Bilirubin0.101
Fusidic acid0.081

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Chemical structure