Prediction : n-2-cyanoethyl-n-34-dimethylphenyl-2-5-m-tolyl-4-propyl-124-triazol-3-ylthioacetamide - 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: Albumin ligand (prediction accuracy: 92.1%), binding site 2 (prediction accuracy: 80.0%)




Please note that binding site 3 prediction is not included in the built in SVM model.





Calculated physicochemical properties:

Molecular Weight = 447.660 
logP = 5.774 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 5 


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
Iodipamide0.280
Phenylbutazone0.238
Compound 20.231
Compound 10.227
Azapropazone0.224
Indomethacin0.219
Dansyl-L-asparagine0.209
L-Thyroxine0.142
Salicylic acid0.142
Diiodosalicylic acid0.137
CMPF0.128
R-Warfarin0.115
Site 2_IIIA
Diazepam0.233
Dansyl-L-norvaline0.219
Dansyl-L-sarcosine0.191
Diflunisal0.147
L-Thyroxine0.142
(S)-Ibuprofen0.126
Propofol0.125
Indoxyl sulphate0.124
Site 3_IB
Azapropazone0.230
Compound 30.182
Bilirubin0.149
Fusidic acid0.084

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Chemical structure