Prediction : n-2-cyclohexylamino-2-keto-1-methyl-ethyl-n-3-hydroxypropyl-34-dimethoxy-benzamide - 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	=	392.550
logP	=	2.243
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index	=	0.000
number of carboxylic acids (aliphatic)	=	0
number of substituted benzene C(sp2)	=	3

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	0.337
Compound 2	0.318
L-Thyroxine	0.297
Compound 1	0.289
Iodipamide	0.253
Salicylic acid	0.236
Diiodosalicylic acid	0.218
Azapropazone	0.201
Phenylbutazone	0.171
Dansyl-L-asparagine	0.167
R-Warfarin	0.158
CMPF	0.103

Site 2_IIIA
L-Thyroxine	0.297
Diflunisal	0.227
Propofol	0.189
Diazepam	0.179
Dansyl-L-norvaline	0.176
(S)-Ibuprofen	0.175
Dansyl-L-sarcosine	0.149
Indoxyl sulphate	0.116

Site 3_IB
Azapropazone	0.207
Bilirubin	0.153
Fusidic acid	0.145
Compound 3	0.106

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Chemical structure