Prediction : 1-4-3-fluorophenylsulfonylpiperazino-2-1-phenylpyrazol-4-ylethanone - 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	=	428.530
logP	=	2.820
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
Dansyl-L-asparagine	0.343
Compound 2	0.279
Indomethacin	0.276
Compound 1	0.274
Azapropazone	0.219
Iodipamide	0.196
L-Thyroxine	0.186
Phenylbutazone	0.174
Diiodosalicylic acid	0.158
Salicylic acid	0.150
R-Warfarin	0.113
CMPF	0.095

Site 2_IIIA
Dansyl-L-norvaline	0.362
Dansyl-L-sarcosine	0.342
L-Thyroxine	0.186
Diflunisal	0.182
Diazepam	0.180
Indoxyl sulphate	0.162
(S)-Ibuprofen	0.124
Propofol	0.123

Site 3_IB
Azapropazone	0.230
Compound 3	0.220
Bilirubin	0.179
Fusidic acid	0.079

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Chemical structure