Prediction : 4s-6-amino-4-5-chloro-2-1-naphthylmethoxyphenyl-3-methyl-24-dihydropyrano23-cpyrazole-5-carbonitrile - 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 = 442.930 
logP = 5.131 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 6 


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
Indomethacin0.280
Azapropazone0.229
L-Thyroxine0.191
Compound 10.189
Compound 20.179
R-Warfarin0.168
CMPF0.132
Dansyl-L-asparagine0.129
Iodipamide0.117
Phenylbutazone0.114
Salicylic acid0.112
Diiodosalicylic acid0.105
Site 2_IIIA
L-Thyroxine0.191
Diazepam0.182
Dansyl-L-norvaline0.125
Propofol0.125
Indoxyl sulphate0.120
(S)-Ibuprofen0.115
Diflunisal0.113
Dansyl-L-sarcosine0.112
Site 3_IB
Azapropazone0.221
Bilirubin0.177
Compound 30.140
Fusidic acid0.083

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Chemical structure