Prediction : 1-1-2-34-dihydro-2h-quinolin-1-yl-2-keto-ethylindol-3-ylpropan-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 = 346.460 
logP = 4.323 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 4 


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
Indomethacin0.378
Compound 20.375
Compound 10.354
Iodipamide0.310
Phenylbutazone0.285
Azapropazone0.226
Dansyl-L-asparagine0.197
L-Thyroxine0.188
R-Warfarin0.164
CMPF0.146
Salicylic acid0.128
Diiodosalicylic acid0.124
Site 2_IIIA
Diazepam0.300
Dansyl-L-norvaline0.193
L-Thyroxine0.188
Dansyl-L-sarcosine0.177
Indoxyl sulphate0.171
(S)-Ibuprofen0.164
Diflunisal0.129
Propofol0.125
Site 3_IB
Azapropazone0.232
Bilirubin0.201
Compound 30.151
Fusidic acid0.058

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Chemical structure