Prediction : n-1-4-3-methyl-124-oxadiazol-5-ylbenzoylaminomethylcycloheptylcarbamic-acid-tert-butyl-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	=	428.590
logP	=	3.627
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	0.335
Compound 1	0.302
Iodipamide	0.281
Indomethacin	0.237
Azapropazone	0.205
Salicylic acid	0.191
Diiodosalicylic acid	0.181
Phenylbutazone	0.180
L-Thyroxine	0.167
Dansyl-L-asparagine	0.146
R-Warfarin	0.123
CMPF	0.121

Site 2_IIIA
Diazepam	0.213
Diflunisal	0.205
L-Thyroxine	0.167
Dansyl-L-norvaline	0.147
(S)-Ibuprofen	0.146
Dansyl-L-sarcosine	0.129
Propofol	0.113
Indoxyl sulphate	0.090

Site 3_IB
Azapropazone	0.210
Bilirubin	0.186
Compound 3	0.142
Fusidic acid	0.113

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Chemical structure