Prediction : n-4-5-chloro-2-methyl-phenyl-5-m-anisylthio-124-triazol-3-ylmethyl-4-methoxy-benzamide - 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 = 509.070 
logP = 5.960 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 7 


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
Indomethacin0.295
Compound 20.270
Compound 10.266
Azapropazone0.241
L-Thyroxine0.172
Iodipamide0.170
Salicylic acid0.153
Phenylbutazone0.142
Diiodosalicylic acid0.141
Dansyl-L-asparagine0.134
R-Warfarin0.129
CMPF0.109
Site 2_IIIA
Diazepam0.183
L-Thyroxine0.172
Indoxyl sulphate0.168
Diflunisal0.150
Dansyl-L-norvaline0.140
(S)-Ibuprofen0.137
Dansyl-L-sarcosine0.136
Propofol0.112
Site 3_IB
Azapropazone0.232
Compound 30.182
Bilirubin0.178
Fusidic acid0.101

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Chemical structure