Prediction : n-3-bromophenyl-3-4-keto-5678-tetrahydro-3h-benzothiopheno23-dpyrimidin-2-ylmethylthiopropionamide - 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	=	478.470
logP	=	4.327
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index	=	0.000
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	0.261
Compound 2	0.246
Iodipamide	0.216
Phenylbutazone	0.209
Azapropazone	0.192
Indomethacin	0.185
Dansyl-L-asparagine	0.182
L-Thyroxine	0.130
CMPF	0.124
R-Warfarin	0.117
Salicylic acid	0.093
Diiodosalicylic acid	0.092

Site 2_IIIA
Dansyl-L-norvaline	0.189
Diazepam	0.169
Dansyl-L-sarcosine	0.153
L-Thyroxine	0.130
Diflunisal	0.123
(S)-Ibuprofen	0.111
Indoxyl sulphate	0.098
Propofol	0.076

Site 3_IB
Compound 3	0.240
Bilirubin	0.208
Azapropazone	0.203
Fusidic acid	0.102

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Chemical structure