Prediction : 1-2-chlorobenzyl-n-1-3-furoyl-4-piperidyl-6-keto-nicotinamide - 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	=	439.930
logP	=	1.437
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index	=	1.000
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
Indomethacin	0.343
Compound 2	0.333
Compound 1	0.308
Iodipamide	0.216
Phenylbutazone	0.207
CMPF	0.206
Azapropazone	0.206
R-Warfarin	0.171
Dansyl-L-asparagine	0.134
L-Thyroxine	0.129
Salicylic acid	0.119
Diiodosalicylic acid	0.116

Site 2_IIIA
Diazepam	0.168
Dansyl-L-norvaline	0.134
L-Thyroxine	0.129
Indoxyl sulphate	0.128
Diflunisal	0.126
Dansyl-L-sarcosine	0.118
(S)-Ibuprofen	0.117
Propofol	0.101

Site 3_IB
Azapropazone	0.211
Compound 3	0.178
Bilirubin	0.158
Fusidic acid	0.081

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Chemical structure