Prediction : 1-1-2-1h-indol-3-ylethyl-5-methoxy-pyridin-1-ium-3-ylethanol - 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 = 297.410 
logP = 2.737 
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
Indomethacin0.475
Compound 20.272
Azapropazone0.252
Compound 10.246
Iodipamide0.236
L-Thyroxine0.225
Salicylic acid0.202
Diiodosalicylic acid0.180
R-Warfarin0.146
Dansyl-L-asparagine0.140
Phenylbutazone0.137
CMPF0.119
Site 2_IIIA
Indoxyl sulphate0.243
L-Thyroxine0.225
Propofol0.200
Diazepam0.180
Diflunisal0.173
(S)-Ibuprofen0.167
Dansyl-L-norvaline0.148
Dansyl-L-sarcosine0.135
Site 3_IB
Azapropazone0.260
Bilirubin0.157
Compound 30.138
Fusidic acid0.075

Latest Predictions

Chemical structure