Prediction : n-cyclopentyl-2-cyclopentyl-2-5-5-methyl-2-furyltetrazol-2-ylacetylaminovaleramide - 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	=	442.630
logP	=	3.960
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
Compound 2	0.232
CMPF	0.230
Compound 1	0.216
Phenylbutazone	0.211
Iodipamide	0.201
Azapropazone	0.188
R-Warfarin	0.172
Indomethacin	0.163
L-Thyroxine	0.157
Dansyl-L-asparagine	0.149
Salicylic acid	0.113
Diiodosalicylic acid	0.110

Site 2_IIIA
Diazepam	0.179
L-Thyroxine	0.157
Dansyl-L-norvaline	0.156
Dansyl-L-sarcosine	0.119
(S)-Ibuprofen	0.118
Diflunisal	0.108
Propofol	0.093
Indoxyl sulphate	0.080

Site 3_IB
Azapropazone	0.198
Bilirubin	0.161
Compound 3	0.136
Fusidic acid	0.116

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Chemical structure