Prediction : 1-1-2-4-chlorophenylethyl-25-dimethyl-pyrrol-3-yl-2-5-methylthiomethyl-134-oxadiazol-2-ylthioethanone - 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 2 (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	=	436.040
logP	=	4.872
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
Indomethacin	0.376
Compound 2	0.247
Compound 1	0.228
Azapropazone	0.189
Iodipamide	0.183
Phenylbutazone	0.164
L-Thyroxine	0.132
Dansyl-L-asparagine	0.131
CMPF	0.124
Salicylic acid	0.123
Diiodosalicylic acid	0.120
R-Warfarin	0.112

Site 2_IIIA
Diazepam	0.204
Diflunisal	0.135
(S)-Ibuprofen	0.133
L-Thyroxine	0.132
Dansyl-L-norvaline	0.131
Dansyl-L-sarcosine	0.121
Propofol	0.120
Indoxyl sulphate	0.110

Site 3_IB
Azapropazone	0.193
Bilirubin	0.186
Compound 3	0.170
Fusidic acid	0.058

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Chemical structure