Prediction : n-1-4-3-methyl-124-oxadiazol-5-ylbenzoylaminomethylcycloheptylcarbamic-acid-tert-butyl-ester - 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 = 428.590 
logP = 3.627 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
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
Compound 20.335
Compound 10.302
Iodipamide0.281
Indomethacin0.237
Azapropazone0.205
Salicylic acid0.191
Diiodosalicylic acid0.181
Phenylbutazone0.180
L-Thyroxine0.167
Dansyl-L-asparagine0.146
R-Warfarin0.123
CMPF0.121
Site 2_IIIA
Diazepam0.213
Diflunisal0.205
L-Thyroxine0.167
Dansyl-L-norvaline0.147
(S)-Ibuprofen0.146
Dansyl-L-sarcosine0.129
Propofol0.113
Indoxyl sulphate0.090
Site 3_IB
Azapropazone0.210
Bilirubin0.186
Compound 30.142
Fusidic acid0.113

Latest Predictions

Chemical structure