Prediction : 2-1-cyclopentyltetrazol-5-ylthiomethyl-4-methyl-quinoline-3-carboxylic-acid-ethyl-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: 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 = 397.550 
logP = 4.864 
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
Indomethacin0.295
Compound 20.281
Compound 10.264
Azapropazone0.258
Iodipamide0.215
Dansyl-L-asparagine0.190
Salicylic acid0.163
L-Thyroxine0.158
Diiodosalicylic acid0.149
CMPF0.144
Phenylbutazone0.137
R-Warfarin0.115
Site 2_IIIA
Dansyl-L-norvaline0.211
Indoxyl sulphate0.172
Dansyl-L-sarcosine0.172
Diazepam0.159
L-Thyroxine0.158
Diflunisal0.152
(S)-Ibuprofen0.139
Propofol0.104
Site 3_IB
Azapropazone0.259
Compound 30.192
Bilirubin0.174
Fusidic acid0.128

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Chemical structure