Prediction : 24-dimethyl-5-methyl-2-pyrrolidinobenzylcarbamoyl-1h-pyrrole-3-carboxylic-acid-methyl-ester - 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 = 369.510 
logP = 3.323 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
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 20.426
Compound 10.417
Iodipamide0.323
Indomethacin0.308
Phenylbutazone0.239
Azapropazone0.224
Dansyl-L-asparagine0.187
Salicylic acid0.163
Diiodosalicylic acid0.156
CMPF0.142
L-Thyroxine0.134
R-Warfarin0.100
Site 2_IIIA
Diazepam0.268
Dansyl-L-norvaline0.190
Dansyl-L-sarcosine0.180
Diflunisal0.180
Indoxyl sulphate0.160
(S)-Ibuprofen0.144
L-Thyroxine0.134
Propofol0.112
Site 3_IB
Bilirubin0.228
Azapropazone0.214
Compound 30.179
Fusidic acid0.106

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Chemical structure