Prediction : 2-1r-1-1-benzyl-5-chloro-benzimidazol-2-ylethyl-methyl-aminomethyl-1h-quinazolin-4-one - 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 = 458.000 
logP = 4.299 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 6 


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 20.368
Compound 10.361
Indomethacin0.351
Azapropazone0.257
Iodipamide0.202
Phenylbutazone0.179
L-Thyroxine0.153
Dansyl-L-asparagine0.145
Salicylic acid0.140
Diiodosalicylic acid0.135
R-Warfarin0.127
CMPF0.103
Site 2_IIIA
Diazepam0.196
Indoxyl sulphate0.189
L-Thyroxine0.153
Dansyl-L-norvaline0.152
Diflunisal0.139
(S)-Ibuprofen0.137
Dansyl-L-sarcosine0.135
Propofol0.121
Site 3_IB
Azapropazone0.269
Bilirubin0.162
Compound 30.138
Fusidic acid0.076

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Chemical structure