Prediction : 1-keto-4-methylol-2h-phthalazine-6-carboxylic-acid-ethyl-ester - 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 = 248.260 
logP = -0.189 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 3 


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
Salicylic acid0.373
Diiodosalicylic acid0.320
Indomethacin0.275
Compound 20.256
Azapropazone0.250
Compound 10.243
R-Warfarin0.199
Iodipamide0.188
L-Thyroxine0.182
CMPF0.129
Phenylbutazone0.128
Dansyl-L-asparagine0.124
Site 2_IIIA
Diflunisal0.296
Propofol0.225
L-Thyroxine0.182
(S)-Ibuprofen0.182
Indoxyl sulphate0.168
Dansyl-L-sarcosine0.142
Diazepam0.134
Dansyl-L-norvaline0.132
Site 3_IB
Azapropazone0.258
Fusidic acid0.120
Compound 30.105
Bilirubin0.101

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Chemical structure