Prediction : 2r3s-88-dimethyl-3-piperidine-1-carbonyl-234567-hexahydro-1h-naphthalene-2-carboxylic-acid - 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	=	319.490
logP	=	3.230
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index	=	1.000
number of carboxylic acids (aliphatic)	=	1
number of substituted benzene C(sp2)	=	0

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	0.277
Compound 1	0.270
Iodipamide	0.207
Phenylbutazone	0.203
Dansyl-L-asparagine	0.188
Azapropazone	0.160
L-Thyroxine	0.141
Indomethacin	0.126
CMPF	0.099
R-Warfarin	0.081
Diiodosalicylic acid	0.071
Salicylic acid	0.071

Site 2_IIIA
Dansyl-L-norvaline	0.165
L-Thyroxine	0.141
Dansyl-L-sarcosine	0.107
(S)-Ibuprofen	0.101
Diflunisal	0.073
Diazepam	0.071
Propofol	0.052
Indoxyl sulphate	0.030

Site 3_IB
Fusidic acid	0.369
Bilirubin	0.162
Azapropazone	0.130
Compound 3	0.080

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Chemical structure