Prediction : 4-chloro-1-1s-1-methylpropylpyrazol-3-ylamine - 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 = 173.670 
logP = 2.187 
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
Azapropazone0.262
Phenylbutazone0.208
Compound 20.182
Dansyl-L-asparagine0.173
Indomethacin0.173
Compound 10.164
Iodipamide0.156
L-Thyroxine0.149
Salicylic acid0.123
Diiodosalicylic acid0.117
R-Warfarin0.097
CMPF0.094
Site 2_IIIA
Dansyl-L-norvaline0.197
L-Thyroxine0.149
Propofol0.147
Dansyl-L-sarcosine0.140
(S)-Ibuprofen0.133
Indoxyl sulphate0.118
Diazepam0.094
Diflunisal0.093
Site 3_IB
Azapropazone0.279
Fusidic acid0.135
Bilirubin0.098
Compound 30.097

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Chemical structure