Prediction : n-5-25-dichlorobenzylthiazol-2-yl-2-1-keto-4-methyl-phthalazin-2-ylacetamide - 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 = 459.380 
logP = 3.721 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 5 


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
Indomethacin0.267
Azapropazone0.251
Compound 20.245
Compound 10.232
Phenylbutazone0.196
R-Warfarin0.176
Iodipamide0.155
Dansyl-L-asparagine0.150
L-Thyroxine0.138
Salicylic acid0.110
CMPF0.109
Diiodosalicylic acid0.103
Site 2_IIIA
Diazepam0.215
Dansyl-L-norvaline0.156
L-Thyroxine0.138
Indoxyl sulphate0.128
Dansyl-L-sarcosine0.124
Propofol0.123
(S)-Ibuprofen0.118
Diflunisal0.102
Site 3_IB
Compound 30.265
Azapropazone0.261
Bilirubin0.207
Fusidic acid0.089

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Chemical structure