Prediction : 1-1-1-phthalimidocyclopentanecarbonylaminocyclopentanecarbonylaminocyclopentanecarboxylic-acid-methyl-ester - 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	=	495.630
logP	=	3.104
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
Compound 2	0.385
Compound 1	0.354
Iodipamide	0.305
Indomethacin	0.286
Azapropazone	0.227
Dansyl-L-asparagine	0.224
L-Thyroxine	0.215
Phenylbutazone	0.207
Salicylic acid	0.180
Diiodosalicylic acid	0.179
R-Warfarin	0.141
CMPF	0.126

Site 2_IIIA
Dansyl-L-norvaline	0.245
L-Thyroxine	0.215
Dansyl-L-sarcosine	0.212
Diflunisal	0.206
Diazepam	0.174
(S)-Ibuprofen	0.167
Propofol	0.130
Indoxyl sulphate	0.073

Site 3_IB
Azapropazone	0.239
Fusidic acid	0.218
Bilirubin	0.171
Compound 3	0.151

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Chemical structure