Prediction : 1-1-2-4-methoxyphenylethyl-25-dimethyl-pyrrol-3-yl-2-5678-tetrahydrobenzothiopheno23-dpyrimidin-4-ylthioethanone - 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 = 491.730 
logP = 6.385 
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
Indomethacin0.301
Compound 10.252
Compound 20.252
Azapropazone0.219
L-Thyroxine0.171
Iodipamide0.170
Dansyl-L-asparagine0.165
Phenylbutazone0.147
R-Warfarin0.130
CMPF0.118
Salicylic acid0.115
Diiodosalicylic acid0.113
Site 2_IIIA
Dansyl-L-norvaline0.174
L-Thyroxine0.171
Diazepam0.145
Dansyl-L-sarcosine0.139
Diflunisal0.137
(S)-Ibuprofen0.109
Indoxyl sulphate0.106
Propofol0.100
Site 3_IB
Compound 30.235
Azapropazone0.230
Bilirubin0.214
Fusidic acid0.093

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Chemical structure