Prediction : n-butyl-n-methyl-1-3-phenylpropylisonipecotamide - 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 = 316.540 
logP = 3.896 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 1 


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 20.336
Compound 10.326
L-Thyroxine0.288
Iodipamide0.277
Phenylbutazone0.261
Indomethacin0.233
R-Warfarin0.224
Salicylic acid0.211
Diiodosalicylic acid0.190
Dansyl-L-asparagine0.180
Azapropazone0.178
CMPF0.157
Site 2_IIIA
(S)-Ibuprofen0.369
L-Thyroxine0.288
Propofol0.286
Dansyl-L-norvaline0.184
Diflunisal0.179
Diazepam0.164
Dansyl-L-sarcosine0.136
Indoxyl sulphate0.073
Site 3_IB
Azapropazone0.191
Fusidic acid0.131
Bilirubin0.118
Compound 30.099

Latest Predictions

Chemical structure