Prediction : 1-1-1s-2-methoxy-1-methyl-ethyl-25-dimethyl-pyrrol-3-yl-2-5-2-methylthiazol-4-ylmethyl-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 = 420.610 
logP = 2.699 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 0 


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
Indomethacin0.250
Compound 20.220
Compound 10.213
Azapropazone0.180
Iodipamide0.160
Dansyl-L-asparagine0.154
Phenylbutazone0.152
CMPF0.127
R-Warfarin0.116
L-Thyroxine0.112
Salicylic acid0.086
Diiodosalicylic acid0.085
Site 2_IIIA
Dansyl-L-norvaline0.155
Diazepam0.141
Dansyl-L-sarcosine0.129
L-Thyroxine0.112
Diflunisal0.099
(S)-Ibuprofen0.094
Propofol0.078
Indoxyl sulphate0.075
Site 3_IB
Compound 30.237
Bilirubin0.217
Azapropazone0.184
Fusidic acid0.100

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Chemical structure