Prediction : 4-e-2-2-furylvinyl-1-methyl-36-dihydro-2h-pyridine - 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	=	189.280
logP	=	2.269
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
CMPF	0.163
Phenylbutazone	0.148
Compound 2	0.134
Iodipamide	0.132
R-Warfarin	0.131
Compound 1	0.126
Azapropazone	0.117
L-Thyroxine	0.111
Indomethacin	0.100
Dansyl-L-asparagine	0.086
Diiodosalicylic acid	0.074
Salicylic acid	0.073

Site 2_IIIA
Diazepam	0.123
L-Thyroxine	0.111
(S)-Ibuprofen	0.089
Dansyl-L-norvaline	0.084
Propofol	0.076
Dansyl-L-sarcosine	0.075
Diflunisal	0.075
Indoxyl sulphate	0.065

Site 3_IB
Bilirubin	0.178
Compound 3	0.102
Azapropazone	0.096
Fusidic acid	0.092

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Chemical structure