Prediction : benzoic-acid-4-1-benzoyl-6-benzoylimino-purin-9-yl-22-dimethyl-3a466a-tetrahydrofuro34-d13dioxol-6-ylmethyl-ester - 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	=	619.680
logP	=	2.874
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index	=	0.000
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
Azapropazone	0.247
Indomethacin	0.244
Compound 1	0.224
Compound 2	0.214
Iodipamide	0.186
L-Thyroxine	0.164
Dansyl-L-asparagine	0.149
Phenylbutazone	0.134
Diiodosalicylic acid	0.127
Salicylic acid	0.120
CMPF	0.118
R-Warfarin	0.099

Site 2_IIIA
Diazepam	0.179
L-Thyroxine	0.164
Dansyl-L-norvaline	0.136
Diflunisal	0.126
Dansyl-L-sarcosine	0.119
(S)-Ibuprofen	0.113
Indoxyl sulphate	0.109
Propofol	0.087

Site 3_IB
Azapropazone	0.252
Bilirubin	0.164
Compound 3	0.148
Fusidic acid	0.135

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Chemical structure