Prediction : 34-dichloro-n-2-pyrrolidinomethylbenzylbenzenesulfonamide - 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 = 399.370 
logP = 4.383 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 5 


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
Dansyl-L-asparagine0.310
Compound 20.236
Compound 10.231
Indomethacin0.207
Phenylbutazone0.152
Iodipamide0.142
L-Thyroxine0.135
Azapropazone0.129
Salicylic acid0.123
Diiodosalicylic acid0.118
R-Warfarin0.108
CMPF0.086
Site 2_IIIA
Dansyl-L-norvaline0.331
Dansyl-L-sarcosine0.325
Diazepam0.141
(S)-Ibuprofen0.139
L-Thyroxine0.135
Propofol0.128
Diflunisal0.124
Indoxyl sulphate0.096
Site 3_IB
Compound 30.176
Bilirubin0.130
Azapropazone0.127
Fusidic acid0.101

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Chemical structure