Prediction : 2-3-cyanophenylcarbamoyl-isopropyl-amino-n-2-furfuryl-n-2s-tetrahydrofuran-2-ylmethylacetamide - 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	=	424.550
logP	=	2.574
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
Compound 2	0.353
Compound 1	0.327
Iodipamide	0.311
Phenylbutazone	0.253
Dansyl-L-asparagine	0.228
Indomethacin	0.219
Azapropazone	0.215
CMPF	0.176
L-Thyroxine	0.176
R-Warfarin	0.160
Diiodosalicylic acid	0.116
Salicylic acid	0.112

Site 2_IIIA
Diazepam	0.234
Dansyl-L-norvaline	0.226
Dansyl-L-sarcosine	0.198
L-Thyroxine	0.176
Indoxyl sulphate	0.141
(S)-Ibuprofen	0.138
Diflunisal	0.133
Propofol	0.101

Site 3_IB
Azapropazone	0.225
Bilirubin	0.174
Compound 3	0.156
Fusidic acid	0.126

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Chemical structure