Prediction : 2-11-diketo-12-benzothiazol-3-ylthioethanol - 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	=	243.330
logP	=	1.286
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
Dansyl-L-asparagine	0.187
Salicylic acid	0.137
Diiodosalicylic acid	0.132
Iodipamide	0.132
Indomethacin	0.127
Azapropazone	0.127
L-Thyroxine	0.102
Compound 1	0.097
Compound 2	0.094
R-Warfarin	0.082
CMPF	0.079
Phenylbutazone	0.071

Site 2_IIIA
Dansyl-L-sarcosine	0.209
Dansyl-L-norvaline	0.197
(S)-Ibuprofen	0.142
Diflunisal	0.122
Diazepam	0.119
Indoxyl sulphate	0.118
Propofol	0.109
L-Thyroxine	0.102

Site 3_IB
Compound 3	0.148
Azapropazone	0.130
Bilirubin	0.113
Fusidic acid	0.066

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Chemical structure