Prediction : 2-cyclopropanecarbonylamino-45-dimethyl-thiophene-3-carboxylic-acid-2-keto-2-2-trifluoromethoxybenzylaminoethyl-ester - 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 = 470.510 
logP = 4.958 
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
Iodipamide0.255
Compound 10.236
Compound 20.230
Indomethacin0.228
Azapropazone0.206
Phenylbutazone0.203
L-Thyroxine0.171
Dansyl-L-asparagine0.169
Salicylic acid0.147
R-Warfarin0.144
Diiodosalicylic acid0.142
CMPF0.138
Site 2_IIIA
Diazepam0.208
Diflunisal0.178
L-Thyroxine0.171
Dansyl-L-norvaline0.165
Dansyl-L-sarcosine0.147
(S)-Ibuprofen0.116
Indoxyl sulphate0.116
Propofol0.115
Site 3_IB
Compound 30.216
Bilirubin0.205
Azapropazone0.198
Fusidic acid0.129

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Chemical structure