Prediction : n-4-chloro-3-trifluoromethylphenyl-3-iodo-4-methoxy-benzenesulfonamide - 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%)

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Please note that binding site 3 prediction is not included in the built in SVM model.

Calculated physicochemical properties:

Molecular Weight	=	491.670
logP	=	4.959
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
Dansyl-L-asparagine	0.281
L-Thyroxine	0.257
Diiodosalicylic acid	0.236
Indomethacin	0.228
Iodipamide	0.226
Salicylic acid	0.169
Compound 1	0.149
Azapropazone	0.148
Compound 2	0.146
Phenylbutazone	0.123
R-Warfarin	0.108
CMPF	0.087

Site 2_IIIA
Dansyl-L-sarcosine	0.321
Dansyl-L-norvaline	0.290
L-Thyroxine	0.257
Propofol	0.157
Diazepam	0.156
Diflunisal	0.155
Indoxyl sulphate	0.133
(S)-Ibuprofen	0.119

Site 3_IB
Compound 3	0.183
Azapropazone	0.147
Bilirubin	0.123
Fusidic acid	0.081

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Chemical structure