Prediction : e-n-6-butyl-13-benzothiazol-2-yl-3-5-3-chloro-4-methyl-phenyl-2-furylacrylamide - 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 = 451.020 
logP = 7.918 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 6 


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
Azapropazone0.241
Compound 10.200
Compound 20.199
Phenylbutazone0.194
R-Warfarin0.189
CMPF0.189
Indomethacin0.184
Iodipamide0.158
Dansyl-L-asparagine0.143
L-Thyroxine0.112
Salicylic acid0.090
Diiodosalicylic acid0.085
Site 2_IIIA
Diazepam0.196
Dansyl-L-norvaline0.135
(S)-Ibuprofen0.126
Dansyl-L-sarcosine0.126
Diflunisal0.114
L-Thyroxine0.112
Indoxyl sulphate0.101
Propofol0.087
Site 3_IB
Compound 30.303
Azapropazone0.238
Bilirubin0.212
Fusidic acid0.100

Latest Predictions

Chemical structure