Prediction : 1-2s4s-4-anilino-2-methyl-34-dihydro-2h-quinolin-1-yl-2-phenyl-ethanone - 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 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 = 356.500 
logP = 4.535 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
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
Compound 20.392
Compound 10.391
Phenylbutazone0.320
Iodipamide0.306
Indomethacin0.280
L-Thyroxine0.202
Azapropazone0.197
Dansyl-L-asparagine0.177
R-Warfarin0.168
CMPF0.168
Salicylic acid0.121
Diiodosalicylic acid0.117
Site 2_IIIA
Diazepam0.264
(S)-Ibuprofen0.218
L-Thyroxine0.202
Dansyl-L-norvaline0.180
Dansyl-L-sarcosine0.154
Propofol0.144
Indoxyl sulphate0.125
Diflunisal0.115
Site 3_IB
Azapropazone0.202
Bilirubin0.169
Compound 30.133
Fusidic acid0.076

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Chemical structure