Prediction : 1s6r-6-cyclohexylcarbamoylcyclohex-3-ene-1-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%)




Please note that binding site 3 prediction is not included in the built in SVM model.





Calculated physicochemical properties:

Molecular Weight = 251.360 
logP = 2.073 
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 10.247
Compound 20.245
Iodipamide0.206
Dansyl-L-asparagine0.195
Phenylbutazone0.192
Azapropazone0.158
L-Thyroxine0.146
Indomethacin0.130
CMPF0.102
R-Warfarin0.084
Diiodosalicylic acid0.075
Salicylic acid0.074
Site 2_IIIA
Dansyl-L-norvaline0.172
L-Thyroxine0.146
Dansyl-L-sarcosine0.111
(S)-Ibuprofen0.106
Diflunisal0.076
Diazepam0.073
Propofol0.055
Indoxyl sulphate0.031
Site 3_IB
Fusidic acid0.347
Bilirubin0.161
Azapropazone0.128
Compound 30.073

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Chemical structure