Prediction : 1-1-methylcyclohexyl-3-phenyl-propylideneaminourea - 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 = 287.450 
logP = 3.674 
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 20.229
Compound 10.215
L-Thyroxine0.209
R-Warfarin0.206
CMPF0.178
Salicylic acid0.167
Phenylbutazone0.160
Iodipamide0.147
Diiodosalicylic acid0.141
Indomethacin0.138
Azapropazone0.113
Dansyl-L-asparagine0.112
Site 2_IIIA
(S)-Ibuprofen0.306
Propofol0.246
L-Thyroxine0.209
Diflunisal0.136
Diazepam0.132
Dansyl-L-norvaline0.102
Dansyl-L-sarcosine0.083
Indoxyl sulphate0.060
Site 3_IB
Azapropazone0.122
Fusidic acid0.115
Bilirubin0.087
Compound 30.080

Latest Predictions

Chemical structure