Prediction : 5-cyclopentanecarbonylamino-n-1r-1-methylpropyl-2-pyrrolidino-benzamide - 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 = 357.550 
logP = 3.702 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
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
Iodipamide0.525
Compound 20.429
Compound 10.393
Phenylbutazone0.353
Indomethacin0.257
Azapropazone0.200
Dansyl-L-asparagine0.195
Salicylic acid0.178
Diiodosalicylic acid0.167
L-Thyroxine0.160
R-Warfarin0.142
CMPF0.113
Site 2_IIIA
Diazepam0.241
Dansyl-L-norvaline0.215
Dansyl-L-sarcosine0.170
Diflunisal0.169
L-Thyroxine0.160
(S)-Ibuprofen0.152
Propofol0.131
Indoxyl sulphate0.121
Site 3_IB
Azapropazone0.212
Bilirubin0.170
Compound 30.132
Fusidic acid0.126

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Chemical structure