Prediction : 2-5-chlorothiadiazol-4-ylmethyl-propyl-amino-n-o-tolylacetamide - 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 = 338.900 
logP = 3.545 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 2 


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
Iodipamide0.265
Compound 10.251
Compound 20.250
Indomethacin0.235
Phenylbutazone0.218
Dansyl-L-asparagine0.199
Azapropazone0.182
L-Thyroxine0.155
R-Warfarin0.152
Salicylic acid0.150
Diiodosalicylic acid0.144
CMPF0.115
Site 2_IIIA
Diazepam0.282
Dansyl-L-norvaline0.202
Dansyl-L-sarcosine0.193
L-Thyroxine0.155
Diflunisal0.147
(S)-Ibuprofen0.147
Propofol0.138
Indoxyl sulphate0.128
Site 3_IB
Bilirubin0.177
Azapropazone0.172
Compound 30.142
Fusidic acid0.139

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Chemical structure