Prediction : 5-cyclopropyl-n-2s-2-4-methoxyphenyl-2-morpholino-ethylisoxazole-3-carboxamide - 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	=	371.480
logP	=	2.246
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	0.341
Compound 1	0.335
Indomethacin	0.307
L-Thyroxine	0.258
Azapropazone	0.195
Iodipamide	0.163
Diiodosalicylic acid	0.156
Salicylic acid	0.155
R-Warfarin	0.150
CMPF	0.149
Dansyl-L-asparagine	0.119
Phenylbutazone	0.111

Site 2_IIIA
L-Thyroxine	0.258
Diflunisal	0.205
(S)-Ibuprofen	0.174
Diazepam	0.173
Propofol	0.153
Indoxyl sulphate	0.124
Dansyl-L-norvaline	0.114
Dansyl-L-sarcosine	0.108

Site 3_IB
Azapropazone	0.195
Bilirubin	0.187
Compound 3	0.152
Fusidic acid	0.100

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Chemical structure