Prediction : n-butyl-n-methyl-1-3-phenylpropylisonipecotamide - 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: Non albumin ligand (prediction accuracy: 92.1%)

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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	=	316.540
logP	=	3.896
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index	=	1.000
number of carboxylic acids (aliphatic)	=	0
number of substituted benzene C(sp2)	=	1

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	0.336
Compound 1	0.326
L-Thyroxine	0.288
Iodipamide	0.277
Phenylbutazone	0.261
Indomethacin	0.233
R-Warfarin	0.224
Salicylic acid	0.211
Diiodosalicylic acid	0.190
Dansyl-L-asparagine	0.180
Azapropazone	0.178
CMPF	0.157

Site 2_IIIA
(S)-Ibuprofen	0.369
L-Thyroxine	0.288
Propofol	0.286
Dansyl-L-norvaline	0.184
Diflunisal	0.179
Diazepam	0.164
Dansyl-L-sarcosine	0.136
Indoxyl sulphate	0.073

Site 3_IB
Azapropazone	0.191
Fusidic acid	0.131
Bilirubin	0.118
Compound 3	0.099

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Chemical structure