Prediction : 1-5s-5-hydroxy-3-propyl-5-trifluoromethyl-2-pyrazolin-1-yl-2-4-methoxyphenylethanone - albumin

 Predict more albumin - ligand interactions now!

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 = 344.370 
logP = 2.778 
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 20.293
Indomethacin0.278
L-Thyroxine0.264
Compound 10.264
Azapropazone0.226
Phenylbutazone0.209
Iodipamide0.199
R-Warfarin0.166
Salicylic acid0.147
Diiodosalicylic acid0.141
Dansyl-L-asparagine0.133
CMPF0.131
Site 2_IIIA
L-Thyroxine0.264
(S)-Ibuprofen0.182
Propofol0.168
Diazepam0.154
Diflunisal0.151
Dansyl-L-norvaline0.133
Dansyl-L-sarcosine0.111
Indoxyl sulphate0.085
Site 3_IB
Azapropazone0.232
Bilirubin0.161
Fusidic acid0.144
Compound 30.103

Latest Predictions

Chemical structure