Prediction : 5r-1-2-dimethylaminoethyl-4-hydroxy-4-methoxy-3-methyl-phenylmethylene-5-2-thienylpyrrolidine-23-quinone - 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 = 400.540 
logP = 2.773 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 3 


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 10.238
Compound 20.232
Azapropazone0.217
Indomethacin0.212
L-Thyroxine0.206
R-Warfarin0.190
Iodipamide0.169
Phenylbutazone0.147
Dansyl-L-asparagine0.145
Salicylic acid0.135
Diiodosalicylic acid0.131
CMPF0.125
Site 2_IIIA
L-Thyroxine0.206
Diflunisal0.177
Diazepam0.160
Dansyl-L-norvaline0.150
(S)-Ibuprofen0.127
Propofol0.127
Dansyl-L-sarcosine0.118
Indoxyl sulphate0.107
Site 3_IB
Bilirubin0.265
Compound 30.222
Azapropazone0.205
Fusidic acid0.159

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Chemical structure