Prediction : 2-methyl-4-1r-1-phenylethylcarbamoylpyrazole-3-carboxylate - 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 2 (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	=	272.310
logP	=	0.867
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index	=	0.000
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	0.320
Compound 1	0.313
Indomethacin	0.309
Azapropazone	0.288
L-Thyroxine	0.240
Salicylic acid	0.232
Diiodosalicylic acid	0.206
Iodipamide	0.204
Phenylbutazone	0.185
R-Warfarin	0.185
Dansyl-L-asparagine	0.174
CMPF	0.164

Site 2_IIIA
L-Thyroxine	0.240
(S)-Ibuprofen	0.226
Propofol	0.220
Diflunisal	0.215
Dansyl-L-norvaline	0.184
Diazepam	0.167
Dansyl-L-sarcosine	0.164
Indoxyl sulphate	0.118

Site 3_IB
Azapropazone	0.296
Compound 3	0.170
Fusidic acid	0.169
Bilirubin	0.167

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Chemical structure