Prediction : 4-hydroxy-2-isopropyl-phenyl-trimethyl-ammonium - 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: 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 = 194.330 
logP = 1.469 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 3 


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
Salicylic acid0.310
L-Thyroxine0.265
Diiodosalicylic acid0.250
Iodipamide0.243
Indomethacin0.232
Compound 20.193
Phenylbutazone0.193
R-Warfarin0.192
Azapropazone0.188
Compound 10.188
Dansyl-L-asparagine0.186
CMPF0.105
Site 2_IIIA
Propofol0.479
(S)-Ibuprofen0.295
L-Thyroxine0.265
Diazepam0.230
Diflunisal0.214
Dansyl-L-sarcosine0.211
Dansyl-L-norvaline0.202
Indoxyl sulphate0.187
Site 3_IB
Azapropazone0.195
Fusidic acid0.088
Bilirubin0.077
Compound 30.072

Latest Predictions

Chemical structure