Prediction : 5-amino-2-24-diamino-5-methyl-benzyl-4-methyl-phenylamine - 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 = 256.390 
logP = 1.791 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 8 


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 acid0.259
Iodipamide0.215
Diiodosalicylic acid0.208
Indomethacin0.203
L-Thyroxine0.198
R-Warfarin0.197
Compound 20.189
Compound 10.184
Azapropazone0.150
Dansyl-L-asparagine0.149
Phenylbutazone0.144
CMPF0.136
Site 2_IIIA
Propofol0.417
(S)-Ibuprofen0.333
Diazepam0.226
L-Thyroxine0.198
Diflunisal0.193
Dansyl-L-sarcosine0.167
Dansyl-L-norvaline0.162
Indoxyl sulphate0.129
Site 3_IB
Azapropazone0.156
Fusidic acid0.091
Bilirubin0.078
Compound 30.069

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Chemical structure