Prediction : n-6s-3-carbamoyl-6-methyl-4567-tetrahydrobenzothiophen-2-ylcarbamic-acid-butyl-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 = 310.460 
logP = 3.346 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 0 


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 10.239
Compound 20.238
Iodipamide0.203
Indomethacin0.198
Phenylbutazone0.173
Dansyl-L-asparagine0.170
CMPF0.168
Azapropazone0.167
L-Thyroxine0.142
R-Warfarin0.126
Salicylic acid0.094
Diiodosalicylic acid0.087
Site 2_IIIA
Diazepam0.179
Dansyl-L-norvaline0.172
L-Thyroxine0.142
Dansyl-L-sarcosine0.127
(S)-Ibuprofen0.121
Diflunisal0.113
Propofol0.085
Indoxyl sulphate0.057
Site 3_IB
Compound 30.204
Bilirubin0.191
Azapropazone0.170
Fusidic acid0.145

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Chemical structure