Prediction : 4-4-chloro-35-dimethyl-pyrazol-1-ylmethyl-5-methyl-isoxazole-3-carboxylate - 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: Non albumin ligand (prediction accuracy: 92.1%)




Please note that binding site 3 prediction is not included in the built in SVM model.





Calculated physicochemical properties:

Molecular Weight = 268.700 
logP = 1.111 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 0 


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
Indomethacin0.232
Compound 20.224
Compound 10.209
Azapropazone0.208
CMPF0.163
Iodipamide0.149
L-Thyroxine0.139
Phenylbutazone0.129
R-Warfarin0.122
Diiodosalicylic acid0.120
Salicylic acid0.117
Dansyl-L-asparagine0.086
Site 2_IIIA
Diflunisal0.169
L-Thyroxine0.139
Diazepam0.121
Dansyl-L-norvaline0.095
(S)-Ibuprofen0.095
Propofol0.079
Dansyl-L-sarcosine0.073
Indoxyl sulphate0.070
Site 3_IB
Azapropazone0.213
Compound 30.151
Bilirubin0.129
Fusidic acid0.113

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Chemical structure