Prediction : 1-2s6s-26-dimethylpiperidino-3-methyl-thiourea - 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: Non albumin ligand (prediction accuracy: 92.1%)

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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	=	201.380
logP	=	2.057
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index	=	0.000
number of carboxylic acids (aliphatic)	=	0
number of substituted benzene C(sp2)	=	0

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
Phenylbutazone	0.260
Compound 2	0.152
Iodipamide	0.136
Compound 1	0.127
Azapropazone	0.103
Dansyl-L-asparagine	0.089
Indomethacin	0.086
L-Thyroxine	0.078
R-Warfarin	0.051
Diiodosalicylic acid	0.034
CMPF	0.030
Salicylic acid	0.027

Site 2_IIIA
Dansyl-L-norvaline	0.105
L-Thyroxine	0.078
Dansyl-L-sarcosine	0.074
Diflunisal	0.062
Indoxyl sulphate	0.058
Diazepam	0.052
Propofol	0.043
(S)-Ibuprofen	0.039

Site 3_IB
Azapropazone	0.113
Fusidic acid	0.077
Bilirubin	0.062
Compound 3	0.059

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Chemical structure