Prediction : 1r-indan-1-yl-2-keto-2-345-trimethoxybenzylaminoethyl-methyl-ammonium - 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	=	385.530
logP	=	1.710
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index	=	1.000
number of carboxylic acids (aliphatic)	=	0
number of substituted benzene C(sp2)	=	6

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
Indomethacin	0.341
Compound 2	0.337
Compound 1	0.330
L-Thyroxine	0.321
Azapropazone	0.199
R-Warfarin	0.198
Salicylic acid	0.177
Diiodosalicylic acid	0.176
Iodipamide	0.173
Phenylbutazone	0.169
Dansyl-L-asparagine	0.144
CMPF	0.121

Site 2_IIIA
L-Thyroxine	0.321
Propofol	0.219
(S)-Ibuprofen	0.214
Diflunisal	0.187
Diazepam	0.183
Dansyl-L-norvaline	0.152
Dansyl-L-sarcosine	0.139
Indoxyl sulphate	0.115

Site 3_IB
Azapropazone	0.205
Bilirubin	0.148
Compound 3	0.144
Fusidic acid	0.120

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Chemical structure