Prediction : 1s-2-34-dimethoxyphenyl-1-methyl-ethyl-piperidino-amine - 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	=	278.440
logP	=	3.066
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index	=	1.000
number of carboxylic acids (aliphatic)	=	0
number of substituted benzene C(sp2)	=	3

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
L-Thyroxine	0.396
Indomethacin	0.272
Phenylbutazone	0.248
Compound 2	0.229
R-Warfarin	0.217
Compound 1	0.216
Salicylic acid	0.202
Azapropazone	0.195
Diiodosalicylic acid	0.186
Iodipamide	0.180
CMPF	0.128
Dansyl-L-asparagine	0.115

Site 2_IIIA
L-Thyroxine	0.396
Propofol	0.291
(S)-Ibuprofen	0.250
Diflunisal	0.198
Dansyl-L-norvaline	0.130
Diazepam	0.127
Dansyl-L-sarcosine	0.106
Indoxyl sulphate	0.103

Site 3_IB
Azapropazone	0.207
Bilirubin	0.100
Compound 3	0.099
Fusidic acid	0.092

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Chemical structure