Prediction : 2-4s-4-4-bromophenyl-5-cyano-2-keto-34-dihydro-1h-pyridin-6-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 1 (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 = 366.260 
logP = 1.861 
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 20.222
Azapropazone0.220
Compound 10.218
L-Thyroxine0.202
Phenylbutazone0.190
Indomethacin0.184
Iodipamide0.181
R-Warfarin0.136
Dansyl-L-asparagine0.131
CMPF0.129
Diiodosalicylic acid0.094
Salicylic acid0.089
Site 2_IIIA
L-Thyroxine0.202
(S)-Ibuprofen0.161
Diazepam0.151
Dansyl-L-norvaline0.142
Propofol0.112
Dansyl-L-sarcosine0.109
Diflunisal0.105
Indoxyl sulphate0.075
Site 3_IB
Azapropazone0.206
Bilirubin0.201
Compound 30.146
Fusidic acid0.129

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Chemical structure