Prediction : 2-4z-5-keto-4-p-anisylidene-2-phenyl-2-imidazolin-1-yl-13-benzothiazole-6-carboxylic-acid - 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 2 (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 = 455.520 
logP = 4.662 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 6 


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
Azapropazone0.260
Indomethacin0.220
Compound 10.219
Compound 20.217
Iodipamide0.170
L-Thyroxine0.150
Phenylbutazone0.146
Diiodosalicylic acid0.142
Salicylic acid0.127
Dansyl-L-asparagine0.125
R-Warfarin0.121
CMPF0.108
Site 2_IIIA
Diazepam0.211
L-Thyroxine0.150
Diflunisal0.140
Indoxyl sulphate0.137
Dansyl-L-norvaline0.117
Dansyl-L-sarcosine0.113
(S)-Ibuprofen0.089
Propofol0.083
Site 3_IB
Compound 30.311
Bilirubin0.264
Azapropazone0.252
Fusidic acid0.102

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Chemical structure