Prediction : 2-4-2s-2-methylmorpholino-3-nitro-benzoylbenzoic-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 = 384.420 
logP = 3.211 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 5 


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
Iodipamide0.297
Indomethacin0.261
Azapropazone0.220
Compound 10.217
Compound 20.215
Diiodosalicylic acid0.204
Phenylbutazone0.199
Salicylic acid0.198
L-Thyroxine0.178
CMPF0.160
Dansyl-L-asparagine0.150
R-Warfarin0.149
Site 2_IIIA
Diazepam0.246
Diflunisal0.196
(S)-Ibuprofen0.185
L-Thyroxine0.178
Dansyl-L-sarcosine0.167
Propofol0.160
Dansyl-L-norvaline0.157
Indoxyl sulphate0.092
Site 3_IB
Azapropazone0.220
Bilirubin0.145
Compound 30.141
Fusidic acid0.085

Latest Predictions

Chemical structure