Prediction : 4-4-besylpiperazino-3-fluoro-benzonitrile - 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	=	345.430
logP	=	3.185
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index	=	1.000
number of carboxylic acids (aliphatic)	=	0
number of substituted benzene C(sp2)	=	4

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	0.358
Iodipamide	0.186
Compound 2	0.184
Compound 1	0.180
Phenylbutazone	0.174
Indomethacin	0.135
Diiodosalicylic acid	0.127
Azapropazone	0.124
Salicylic acid	0.123
L-Thyroxine	0.114
R-Warfarin	0.071
CMPF	0.068

Site 2_IIIA
Dansyl-L-sarcosine	0.427
Dansyl-L-norvaline	0.383
Diazepam	0.200
Indoxyl sulphate	0.168
Diflunisal	0.158
Propofol	0.118
L-Thyroxine	0.114
(S)-Ibuprofen	0.101

Site 3_IB
Compound 3	0.168
Bilirubin	0.133
Azapropazone	0.127
Fusidic acid	0.052

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Chemical structure