Prediction : 2-4-3-thioxanthen-9-ylidenepropylpiperazinoethanol-dihydrochloride - 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 = 366.570 
logP = 3.878 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 4 


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
Azapropazone0.198
Compound 20.185
Indomethacin0.183
Compound 10.181
L-Thyroxine0.175
R-Warfarin0.163
Dansyl-L-asparagine0.158
Iodipamide0.139
Salicylic acid0.129
Diiodosalicylic acid0.124
Phenylbutazone0.121
CMPF0.117
Site 2_IIIA
Propofol0.184
Diazepam0.177
L-Thyroxine0.175
Dansyl-L-sarcosine0.170
(S)-Ibuprofen0.163
Dansyl-L-norvaline0.160
Indoxyl sulphate0.132
Diflunisal0.129
Site 3_IB
Bilirubin0.184
Azapropazone0.182
Compound 30.149
Fusidic acid0.129

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Chemical structure