Prediction : 2r-n-1s-1-methylpropyl-3-4-nitrophenyl-2-phthalimido-propionamide - 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 1 (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	=	395.450
logP	=	3.213
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index	=	1.000
number of carboxylic acids (aliphatic)	=	0
number of substituted benzene C(sp2)	=	4

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 1	0.399
Compound 2	0.392
Indomethacin	0.300
Iodipamide	0.242
L-Thyroxine	0.241
Phenylbutazone	0.224
Azapropazone	0.207
Dansyl-L-asparagine	0.191
R-Warfarin	0.168
Diiodosalicylic acid	0.149
CMPF	0.148
Salicylic acid	0.147

Site 2_IIIA
L-Thyroxine	0.241
Diazepam	0.221
Dansyl-L-norvaline	0.194
(S)-Ibuprofen	0.189
Dansyl-L-sarcosine	0.176
Diflunisal	0.152
Propofol	0.144
Indoxyl sulphate	0.111

Site 3_IB
Azapropazone	0.202
Bilirubin	0.176
Compound 3	0.149
Fusidic acid	0.109

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Chemical structure