Prediction : 2s-2-4-methylaminoquinazolin-2-ylthio-1-phenyl-propan-1-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 = 323.450 
logP = 4.646 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 3 


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 10.272
Compound 20.271
Iodipamide0.267
Azapropazone0.251
Dansyl-L-asparagine0.232
Salicylic acid0.220
Indomethacin0.215
Phenylbutazone0.206
L-Thyroxine0.199
Diiodosalicylic acid0.195
CMPF0.183
R-Warfarin0.163
Site 2_IIIA
Dansyl-L-norvaline0.247
(S)-Ibuprofen0.236
Dansyl-L-sarcosine0.220
Diazepam0.201
L-Thyroxine0.199
Diflunisal0.195
Propofol0.164
Indoxyl sulphate0.138
Site 3_IB
Azapropazone0.259
Compound 30.161
Bilirubin0.128
Fusidic acid0.105

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Chemical structure