Prediction : 246-trimethyl-n-3-piperidine-1-carbonyl-4-pyrrolidino-phenylbenzenesulfonamide - 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	=	455.680
logP	=	5.203
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index	=	0.000
number of carboxylic acids (aliphatic)	=	0
number of substituted benzene C(sp2)	=	7

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
Compound 2	0.340
Dansyl-L-asparagine	0.340
Compound 1	0.327
Iodipamide	0.325
Phenylbutazone	0.246
Indomethacin	0.240
Azapropazone	0.183
Diiodosalicylic acid	0.153
Salicylic acid	0.152
L-Thyroxine	0.144
R-Warfarin	0.119
CMPF	0.111

Site 2_IIIA
Dansyl-L-norvaline	0.351
Dansyl-L-sarcosine	0.338
Diazepam	0.205
Diflunisal	0.156
L-Thyroxine	0.144
(S)-Ibuprofen	0.125
Indoxyl sulphate	0.117
Propofol	0.116

Site 3_IB
Compound 3	0.232
Bilirubin	0.188
Azapropazone	0.187
Fusidic acid	0.096

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Chemical structure