Prediction : 1-4-bromophenyl-n-4-keto-1h-thieno32-dpyrimidin-2-ylmethyl-n-methyl-cyclopropanecarboxamide - 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	=	418.340
logP	=	3.690
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index	=	1.000
number of carboxylic acids (aliphatic)	=	0
number of substituted benzene C(sp2)	=	2

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
Compound 1	0.435
Compound 2	0.407
Indomethacin	0.261
Azapropazone	0.238
Iodipamide	0.226
L-Thyroxine	0.204
Phenylbutazone	0.198
Dansyl-L-asparagine	0.170
R-Warfarin	0.152
CMPF	0.139
Salicylic acid	0.128
Diiodosalicylic acid	0.124

Site 2_IIIA
L-Thyroxine	0.204
(S)-Ibuprofen	0.193
Diazepam	0.170
Dansyl-L-norvaline	0.166
Diflunisal	0.141
Dansyl-L-sarcosine	0.132
Indoxyl sulphate	0.130
Propofol	0.125

Site 3_IB
Azapropazone	0.254
Bilirubin	0.185
Compound 3	0.176
Fusidic acid	0.111

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Chemical structure