Prediction : 1-4-methylcyclohexylpiperazine - 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 = 182.350 
logP = 1.852 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
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
Phenylbutazone0.162
Iodipamide0.157
Compound 20.145
Compound 10.110
L-Thyroxine0.101
Indomethacin0.088
Azapropazone0.087
Dansyl-L-asparagine0.072
R-Warfarin0.049
Diiodosalicylic acid0.042
Salicylic acid0.034
CMPF0.025
Site 2_IIIA
L-Thyroxine0.101
Dansyl-L-norvaline0.089
Diazepam0.077
Propofol0.057
Dansyl-L-sarcosine0.053
(S)-Ibuprofen0.049
Diflunisal0.048
Indoxyl sulphate0.022
Site 3_IB
Azapropazone0.097
Fusidic acid0.079
Bilirubin0.073
Compound 30.041

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Chemical structure