Prediction : 2-benzoylthiocarbamoylamino-6-methyl-57-dihydro-4h-thieno23-cpyridine-3-carboxylic-acid-methyl-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: Albumin ligand (prediction accuracy: 92.1%), binding site 1 (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 = 389.540 
logP = 3.375 
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 10.319
Compound 20.314
Indomethacin0.231
Iodipamide0.211
Azapropazone0.176
Phenylbutazone0.170
Dansyl-L-asparagine0.145
CMPF0.143
L-Thyroxine0.133
Diiodosalicylic acid0.113
Salicylic acid0.110
R-Warfarin0.096
Site 2_IIIA
Diazepam0.164
Diflunisal0.145
Dansyl-L-norvaline0.137
L-Thyroxine0.133
Dansyl-L-sarcosine0.115
(S)-Ibuprofen0.114
Indoxyl sulphate0.096
Propofol0.082
Site 3_IB
Compound 30.206
Bilirubin0.205
Azapropazone0.179
Fusidic acid0.104

Latest Predictions

Chemical structure