Prediction : 4-isopropylamino-6-3-2-2-methylphenoxyethylthio-124-triazol-1-yl-s-triazin-2-yl-dimethyl-amine - 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	=	414.600
logP	=	4.930
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
Azapropazone	0.229
Indomethacin	0.201
L-Thyroxine	0.191
Compound 2	0.181
Salicylic acid	0.179
Compound 1	0.177
Iodipamide	0.168
Diiodosalicylic acid	0.162
Phenylbutazone	0.146
Dansyl-L-asparagine	0.143
R-Warfarin	0.131
CMPF	0.129

Site 2_IIIA
L-Thyroxine	0.191
Propofol	0.168
Diflunisal	0.165
Dansyl-L-norvaline	0.163
Diazepam	0.148
Dansyl-L-sarcosine	0.139
(S)-Ibuprofen	0.134
Indoxyl sulphate	0.131

Site 3_IB
Azapropazone	0.241
Compound 3	0.136
Bilirubin	0.119
Fusidic acid	0.084

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Chemical structure