Prediction : n-1r-2-cyclohexanecarbonyl-34-dihydro-1h-isoquinolin-1-ylmethylcyclohexanecarboxamide - 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 = 382.600 
logP = 4.712 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 2 


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 20.455
Compound 10.407
Indomethacin0.284
Iodipamide0.269
Phenylbutazone0.266
L-Thyroxine0.232
Azapropazone0.182
R-Warfarin0.176
Dansyl-L-asparagine0.164
Diiodosalicylic acid0.137
Salicylic acid0.134
CMPF0.112
Site 2_IIIA
L-Thyroxine0.232
(S)-Ibuprofen0.193
Dansyl-L-norvaline0.181
Diazepam0.177
Propofol0.173
Dansyl-L-sarcosine0.137
Diflunisal0.133
Indoxyl sulphate0.112
Site 3_IB
Azapropazone0.193
Bilirubin0.173
Fusidic acid0.149
Compound 30.119

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Chemical structure