Prediction : 1-1-2-4-chlorophenylethyl-25-dimethyl-pyrrol-3-yl-2-5-methylthiomethyl-134-oxadiazol-2-ylthioethanone - 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 = 436.040 
logP = 4.872 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
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
Indomethacin0.376
Compound 20.247
Compound 10.228
Azapropazone0.189
Iodipamide0.183
Phenylbutazone0.164
L-Thyroxine0.132
Dansyl-L-asparagine0.131
CMPF0.124
Salicylic acid0.123
Diiodosalicylic acid0.120
R-Warfarin0.112
Site 2_IIIA
Diazepam0.204
Diflunisal0.135
(S)-Ibuprofen0.133
L-Thyroxine0.132
Dansyl-L-norvaline0.131
Dansyl-L-sarcosine0.121
Propofol0.120
Indoxyl sulphate0.110
Site 3_IB
Azapropazone0.193
Bilirubin0.186
Compound 30.170
Fusidic acid0.058

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Chemical structure