Prediction : n-2-cyclohexylamino-2-keto-1-methyl-ethyl-n-3-hydroxypropyl-34-dimethoxy-benzamide - 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 = 392.550 
logP = 2.243 
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
Indomethacin0.337
Compound 20.318
L-Thyroxine0.297
Compound 10.289
Iodipamide0.253
Salicylic acid0.236
Diiodosalicylic acid0.218
Azapropazone0.201
Phenylbutazone0.171
Dansyl-L-asparagine0.167
R-Warfarin0.158
CMPF0.103
Site 2_IIIA
L-Thyroxine0.297
Diflunisal0.227
Propofol0.189
Diazepam0.179
Dansyl-L-norvaline0.176
(S)-Ibuprofen0.175
Dansyl-L-sarcosine0.149
Indoxyl sulphate0.116
Site 3_IB
Azapropazone0.207
Bilirubin0.153
Fusidic acid0.145
Compound 30.106

Latest Predictions

Chemical structure