Prediction : 1-1-1-5-chloro-2-pyridylpyrrol-2-ylmethyl-4-piperidyltriazol-4-ylmethanol - 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 = 372.900 
logP = 2.751 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
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 10.364
Compound 20.357
Indomethacin0.292
Azapropazone0.270
Iodipamide0.170
Phenylbutazone0.167
L-Thyroxine0.154
Salicylic acid0.122
Dansyl-L-asparagine0.120
Diiodosalicylic acid0.119
R-Warfarin0.111
CMPF0.109
Site 2_IIIA
Indoxyl sulphate0.193
Diazepam0.169
L-Thyroxine0.154
Dansyl-L-norvaline0.120
Diflunisal0.117
Propofol0.105
Dansyl-L-sarcosine0.093
(S)-Ibuprofen0.087
Site 3_IB
Azapropazone0.277
Bilirubin0.168
Compound 30.150
Fusidic acid0.101

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Chemical structure