Prediction : 2-4-34-dichlorobenzylpiperazin-1-ium-1-yl-n-4-2-ethoxy-2-keto-ethylthiazol-2-ylacetimidate - 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	=	471.450
logP	=	2.123
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
Indomethacin	0.220
Compound 1	0.198
Compound 2	0.197
Azapropazone	0.180
Dansyl-L-asparagine	0.145
L-Thyroxine	0.141
Iodipamide	0.140
Phenylbutazone	0.122
Diiodosalicylic acid	0.112
R-Warfarin	0.105
Salicylic acid	0.102
CMPF	0.085

Site 2_IIIA
Diazepam	0.214
Dansyl-L-sarcosine	0.153
Dansyl-L-norvaline	0.151
L-Thyroxine	0.141
(S)-Ibuprofen	0.138
Diflunisal	0.122
Indoxyl sulphate	0.113
Propofol	0.105

Site 3_IB
Compound 3	0.252
Azapropazone	0.180
Bilirubin	0.173
Fusidic acid	0.144

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Chemical structure