Prediction : 1-1-1-3-chloro-4-methyl-phenyltetrazol-5-ylcyclohexyl-3-phenyl-urea - 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 1 (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 = 410.950 
logP = 5.037 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 4 


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
Iodipamide0.294
Compound 20.294
Compound 10.265
Indomethacin0.257
Azapropazone0.239
Phenylbutazone0.219
Dansyl-L-asparagine0.152
L-Thyroxine0.148
Diiodosalicylic acid0.144
Salicylic acid0.142
CMPF0.128
R-Warfarin0.105
Site 2_IIIA
Diazepam0.233
Indoxyl sulphate0.179
Dansyl-L-norvaline0.158
(S)-Ibuprofen0.153
L-Thyroxine0.148
Diflunisal0.147
Dansyl-L-sarcosine0.137
Propofol0.111
Site 3_IB
Azapropazone0.240
Bilirubin0.165
Compound 30.149
Fusidic acid0.095

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Chemical structure