Prediction : 3-keto-256-trimethyl-pyridazine-4-carboxylic-acid-2-keto-2-1-3-methoxypropyl-25-dimethyl-pyrrol-3-ylethyl-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 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 = 389.500 
logP = 1.093 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
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
Indomethacin0.403
Compound 20.293
Azapropazone0.290
Compound 10.271
Iodipamide0.193
L-Thyroxine0.190
Phenylbutazone0.179
Diiodosalicylic acid0.159
Salicylic acid0.152
Dansyl-L-asparagine0.148
R-Warfarin0.142
CMPF0.121
Site 2_IIIA
L-Thyroxine0.190
Diflunisal0.168
Dansyl-L-norvaline0.155
Diazepam0.152
Indoxyl sulphate0.150
(S)-Ibuprofen0.142
Dansyl-L-sarcosine0.134
Propofol0.121
Site 3_IB
Azapropazone0.286
Bilirubin0.201
Compound 30.172
Fusidic acid0.103

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Chemical structure