Prediction : 1-1-1-methylpyrrol-2-ylmethyl-4-piperidyltriazol-4-ylmethylurea - 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 = 317.450 
logP = 0.644 
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
Compound 20.385
Compound 10.376
Azapropazone0.254
Indomethacin0.251
Iodipamide0.178
Phenylbutazone0.168
Dansyl-L-asparagine0.151
L-Thyroxine0.140
Salicylic acid0.115
Diiodosalicylic acid0.112
R-Warfarin0.104
CMPF0.085
Site 2_IIIA
Indoxyl sulphate0.154
Dansyl-L-norvaline0.146
L-Thyroxine0.140
Diazepam0.130
Dansyl-L-sarcosine0.121
Propofol0.111
Diflunisal0.110
(S)-Ibuprofen0.105
Site 3_IB
Azapropazone0.250
Bilirubin0.169
Compound 30.138
Fusidic acid0.124

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Chemical structure