Prediction : 3-amino-4-2-thienyl-5678-tetrahydrothieno23-bquinoline-2-carboxylic-acid-benzyl-ester - 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 = 420.590 
logP = 5.576 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 1 


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 10.281
Compound 20.272
Indomethacin0.248
Azapropazone0.227
Iodipamide0.178
Dansyl-L-asparagine0.160
L-Thyroxine0.145
Phenylbutazone0.142
R-Warfarin0.139
CMPF0.127
Salicylic acid0.103
Diiodosalicylic acid0.097
Site 2_IIIA
Diazepam0.169
Dansyl-L-norvaline0.165
L-Thyroxine0.145
Dansyl-L-sarcosine0.141
Diflunisal0.135
(S)-Ibuprofen0.124
Indoxyl sulphate0.119
Propofol0.087
Site 3_IB
Compound 30.274
Bilirubin0.236
Azapropazone0.232
Fusidic acid0.122

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Chemical structure