Prediction : 5-tert-butyl-3-morpholinomethyl-2-furoic-acid-hydron-chloride - 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	=	267.360
logP	=	2.283
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index	=	1.000
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
CMPF	0.321
R-Warfarin	0.184
Compound 2	0.180
Indomethacin	0.173
Compound 1	0.171
Salicylic acid	0.160
Diiodosalicylic acid	0.144
L-Thyroxine	0.142
Iodipamide	0.141
Azapropazone	0.129
Phenylbutazone	0.112
Dansyl-L-asparagine	0.109

Site 2_IIIA
Diflunisal	0.163
Diazepam	0.151
(S)-Ibuprofen	0.147
L-Thyroxine	0.142
Propofol	0.138
Dansyl-L-sarcosine	0.122
Dansyl-L-norvaline	0.109
Indoxyl sulphate	0.066

Site 3_IB
Azapropazone	0.128
Fusidic acid	0.125
Compound 3	0.120
Bilirubin	0.111

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Chemical structure