Prediction : 4-hydroxy-2-isopropyl-phenyl-trimethyl-ammonium - 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	=	194.330
logP	=	1.469
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index	=	0.000
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
Salicylic acid	0.310
L-Thyroxine	0.265
Diiodosalicylic acid	0.250
Iodipamide	0.243
Indomethacin	0.232
Compound 2	0.193
Phenylbutazone	0.193
R-Warfarin	0.192
Azapropazone	0.188
Compound 1	0.188
Dansyl-L-asparagine	0.186
CMPF	0.105

Site 2_IIIA
Propofol	0.479
(S)-Ibuprofen	0.295
L-Thyroxine	0.265
Diazepam	0.230
Diflunisal	0.214
Dansyl-L-sarcosine	0.211
Dansyl-L-norvaline	0.202
Indoxyl sulphate	0.187

Site 3_IB
Azapropazone	0.195
Fusidic acid	0.088
Bilirubin	0.077
Compound 3	0.072

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Chemical structure