Prediction : 4-methyl-7-2s3s4r5s6s-345-trihydroxy-6-methyl-tetrahydropyran-2-yloxy-coumarin - 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	=	322.340
logP	=	1.063
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
R-Warfarin	0.346
L-Thyroxine	0.192
Indomethacin	0.185
Diiodosalicylic acid	0.162
Salicylic acid	0.162
Azapropazone	0.159
Iodipamide	0.149
Compound 2	0.148
CMPF	0.146
Compound 1	0.140
Dansyl-L-asparagine	0.124
Phenylbutazone	0.120

Site 2_IIIA
L-Thyroxine	0.192
Propofol	0.187
(S)-Ibuprofen	0.141
Dansyl-L-norvaline	0.136
Diflunisal	0.135
Dansyl-L-sarcosine	0.118
Indoxyl sulphate	0.109
Diazepam	0.098

Site 3_IB
Fusidic acid	0.185
Azapropazone	0.168
Bilirubin	0.091
Compound 3	0.075

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Chemical structure