Prediction : 2-2-chlorophenyl-5-3-iodophenyl-134-oxadiazole - 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	=	382.590
logP	=	4.297
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
Diiodosalicylic acid	0.280
Salicylic acid	0.213
Iodipamide	0.204
L-Thyroxine	0.191
Indomethacin	0.170
R-Warfarin	0.146
CMPF	0.136
Compound 2	0.116
Phenylbutazone	0.113
Azapropazone	0.111
Compound 1	0.108
Dansyl-L-asparagine	0.062

Site 2_IIIA
L-Thyroxine	0.191
Diflunisal	0.176
Propofol	0.172
(S)-Ibuprofen	0.147
Diazepam	0.122
Indoxyl sulphate	0.090
Dansyl-L-sarcosine	0.070
Dansyl-L-norvaline	0.065

Site 3_IB
Azapropazone	0.114
Compound 3	0.113
Bilirubin	0.078
Fusidic acid	0.057

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Chemical structure