Prediction : 1r6s-4-chloro-6-34-dichlorophenylcarbamoylcyclohex-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 = 348.620 
logP = 3.354 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 1 
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
Iodipamide0.325
Phenylbutazone0.322
Dansyl-L-asparagine0.272
Compound 10.251
Compound 20.244
Indomethacin0.192
Azapropazone0.190
L-Thyroxine0.158
CMPF0.115
R-Warfarin0.099
Salicylic acid0.092
Diiodosalicylic acid0.090
Site 2_IIIA
Dansyl-L-norvaline0.255
Diazepam0.209
Dansyl-L-sarcosine0.205
L-Thyroxine0.158
(S)-Ibuprofen0.132
Indoxyl sulphate0.094
Diflunisal0.090
Propofol0.078
Site 3_IB
Fusidic acid0.281
Bilirubin0.182
Azapropazone0.164
Compound 30.136

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Chemical structure