Prediction : 2s-2-6-bromo-1h-benzimidazol-2-ylthiobutyric-acid - 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	=	315.210
logP	=	3.748
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index	=	1.000
number of carboxylic acids (aliphatic)	=	1
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	0.226
Iodipamide	0.201
Azapropazone	0.192
Compound 2	0.183
Indomethacin	0.181
Compound 1	0.179
Phenylbutazone	0.171
Salicylic acid	0.170
L-Thyroxine	0.153
Diiodosalicylic acid	0.148
CMPF	0.125
R-Warfarin	0.099

Site 2_IIIA
Dansyl-L-norvaline	0.242
Dansyl-L-sarcosine	0.202
(S)-Ibuprofen	0.189
Indoxyl sulphate	0.164
Diflunisal	0.162
L-Thyroxine	0.153
Diazepam	0.125
Propofol	0.105

Site 3_IB
Azapropazone	0.198
Compound 3	0.131
Fusidic acid	0.115
Bilirubin	0.106

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Chemical structure