Prediction : 1-2-furyl-2-2-imino-3-2-pyrrolidinoethylbenzimidazol-1-ylethanol - 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 = 340.470 
logP = 0.054 
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
Azapropazone0.277
Indomethacin0.252
Compound 20.237
Compound 10.227
CMPF0.198
Iodipamide0.189
Phenylbutazone0.180
L-Thyroxine0.167
Dansyl-L-asparagine0.164
R-Warfarin0.163
Diiodosalicylic acid0.123
Salicylic acid0.119
Site 2_IIIA
Diazepam0.190
L-Thyroxine0.167
Dansyl-L-norvaline0.160
Dansyl-L-sarcosine0.149
(S)-Ibuprofen0.147
Indoxyl sulphate0.142
Propofol0.123
Diflunisal0.121
Site 3_IB
Azapropazone0.284
Bilirubin0.137
Compound 30.125
Fusidic acid0.103

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Chemical structure