Prediction : 1-34-dihydro-1h-isoquinolin-2-yl-2-2-furfurylaminopropan-1-one - albumin

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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 = 284.390 
logP = 2.278 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 2 


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 20.337
Compound 10.315
Indomethacin0.270
Phenylbutazone0.226
Iodipamide0.215
L-Thyroxine0.212
CMPF0.195
R-Warfarin0.189
Azapropazone0.166
Dansyl-L-asparagine0.144
Diiodosalicylic acid0.131
Salicylic acid0.128
Site 2_IIIA
L-Thyroxine0.212
Diazepam0.211
(S)-Ibuprofen0.171
Propofol0.153
Diflunisal0.144
Dansyl-L-norvaline0.138
Dansyl-L-sarcosine0.125
Indoxyl sulphate0.109
Site 3_IB
Azapropazone0.170
Bilirubin0.169
Compound 30.125
Fusidic acid0.100

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Chemical structure