Prediction : 13-dibenzyl-1-2-keto-7-methoxy-1h-quinolin-3-ylmethylthiourea - 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 = 443.610 
logP = 3.505 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
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
Indomethacin0.302
Compound 20.298
Compound 10.284
Azapropazone0.215
L-Thyroxine0.190
R-Warfarin0.189
Iodipamide0.186
Salicylic acid0.175
Dansyl-L-asparagine0.157
Diiodosalicylic acid0.156
Phenylbutazone0.139
CMPF0.083
Site 2_IIIA
Indoxyl sulphate0.239
L-Thyroxine0.190
Dansyl-L-sarcosine0.177
Diflunisal0.168
Propofol0.162
Dansyl-L-norvaline0.158
Diazepam0.137
(S)-Ibuprofen0.132
Site 3_IB
Azapropazone0.215
Compound 30.164
Bilirubin0.124
Fusidic acid0.083

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Chemical structure