Prediction : 2-5-chloro-6-keto-4-4-2-methylthiazol-4-ylmethylpiperazinopyridazin-1-ylbenzoic-acid-methyl-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 = 460.000 
logP = 2.158 
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
Compound 10.302
Compound 20.302
Indomethacin0.275
Azapropazone0.232
Iodipamide0.207
Phenylbutazone0.194
Dansyl-L-asparagine0.181
R-Warfarin0.148
L-Thyroxine0.146
Salicylic acid0.141
Diiodosalicylic acid0.137
CMPF0.113
Site 2_IIIA
Diazepam0.196
Dansyl-L-norvaline0.178
Dansyl-L-sarcosine0.161
Diflunisal0.150
L-Thyroxine0.146
Indoxyl sulphate0.136
(S)-Ibuprofen0.117
Propofol0.095
Site 3_IB
Compound 30.252
Azapropazone0.237
Bilirubin0.200
Fusidic acid0.134

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Chemical structure