Prediction : 2-cyano-3-5-dimethylamino-2-furyl-n-isopropyl-acrylamide - 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 = 247.330 
logP = 1.753 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 0 


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
Iodipamide0.195
Phenylbutazone0.191
CMPF0.170
Compound 20.151
Dansyl-L-asparagine0.145
Compound 10.143
Azapropazone0.142
R-Warfarin0.138
Indomethacin0.133
Salicylic acid0.103
Diiodosalicylic acid0.101
L-Thyroxine0.100
Site 2_IIIA
Diazepam0.201
Dansyl-L-norvaline0.133
Dansyl-L-sarcosine0.127
Diflunisal0.100
L-Thyroxine0.100
(S)-Ibuprofen0.092
Propofol0.072
Indoxyl sulphate0.062
Site 3_IB
Bilirubin0.160
Azapropazone0.131
Compound 30.130
Fusidic acid0.081

Latest Predictions

Chemical structure