Prediction : 2-chloro-n-4-4-9h-xanthene-9-carbonylpiperazinophenylbenzamide - 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 = 524.050 
logP = 5.582 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 8 


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
Indomethacin0.343
Compound 20.301
Compound 10.295
L-Thyroxine0.251
Iodipamide0.239
R-Warfarin0.190
Azapropazone0.188
Phenylbutazone0.184
Salicylic acid0.171
Diiodosalicylic acid0.164
Dansyl-L-asparagine0.151
CMPF0.137
Site 2_IIIA
Diazepam0.282
L-Thyroxine0.251
Propofol0.177
(S)-Ibuprofen0.168
Diflunisal0.159
Dansyl-L-norvaline0.152
Dansyl-L-sarcosine0.148
Indoxyl sulphate0.128
Site 3_IB
Azapropazone0.188
Bilirubin0.149
Compound 30.113
Fusidic acid0.102

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Chemical structure