Prediction : 2r-1-3-diethylammoniopropyl-2-3-ethoxy-4-hydroxy-phenyl-45-diketo-pyrrolidin-3-ylidene-2s-2-methylcoumaran-5-ylmethanolate - 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 = 508.670 
logP = 1.372 
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
L-Thyroxine0.265
Indomethacin0.247
Azapropazone0.246
Compound 10.245
Compound 20.240
R-Warfarin0.194
Iodipamide0.182
Phenylbutazone0.174
Diiodosalicylic acid0.146
Dansyl-L-asparagine0.143
CMPF0.137
Salicylic acid0.134
Site 2_IIIA
L-Thyroxine0.265
Diazepam0.175
Diflunisal0.159
(S)-Ibuprofen0.154
Dansyl-L-norvaline0.139
Propofol0.137
Indoxyl sulphate0.115
Dansyl-L-sarcosine0.107
Site 3_IB
Bilirubin0.237
Azapropazone0.233
Compound 30.179
Fusidic acid0.158

Latest Predictions

Chemical structure