Prediction : 3-butyl-5-4-4-fluorophenylsulfonyl-14-diazepan-1-ylmethyl-124-oxadiazole - 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	=	396.540
logP	=	2.992
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
Dansyl-L-asparagine	0.306
Compound 1	0.237
Compound 2	0.230
Phenylbutazone	0.181
Iodipamide	0.155
Azapropazone	0.141
Indomethacin	0.116
L-Thyroxine	0.101
CMPF	0.090
R-Warfarin	0.083
Diiodosalicylic acid	0.077
Salicylic acid	0.071

Site 2_IIIA
Dansyl-L-norvaline	0.307
Dansyl-L-sarcosine	0.264
Diazepam	0.139
Diflunisal	0.113
L-Thyroxine	0.101
Indoxyl sulphate	0.087
(S)-Ibuprofen	0.082
Propofol	0.067

Site 3_IB
Bilirubin	0.176
Compound 3	0.173
Azapropazone	0.153
Fusidic acid	0.085

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Chemical structure