Prediction : n-4-methoxy-13-benzothiazol-2-yl-1-2-trifluoromethylphenylsulfonyl-isonipecotamide - 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%)

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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	=	499.580
logP	=	4.280
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index	=	0.000
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-asparagine	0.302
Azapropazone	0.259
Phenylbutazone	0.223
Compound 1	0.220
Indomethacin	0.217
Compound 2	0.214
Iodipamide	0.188
L-Thyroxine	0.179
R-Warfarin	0.140
Diiodosalicylic acid	0.109
CMPF	0.107
Salicylic acid	0.106

Site 2_IIIA
Dansyl-L-norvaline	0.323
Dansyl-L-sarcosine	0.265
L-Thyroxine	0.179
Diazepam	0.154
Indoxyl sulphate	0.148
Propofol	0.109
(S)-Ibuprofen	0.104
Diflunisal	0.103

Site 3_IB
Compound 3	0.328
Azapropazone	0.270
Bilirubin	0.204
Fusidic acid	0.114

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Chemical structure