Prediction : 4r7s-7-4-chlorophenyl-5-keto-2-methyl-4-4-nitrophenyl-4678-tetrahydro-1h-quinoline-3-carbonitrile - 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 = 419.890 
logP = 3.836 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 4 


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 20.272
Compound 10.263
Indomethacin0.254
Phenylbutazone0.213
Azapropazone0.210
Iodipamide0.194
L-Thyroxine0.185
R-Warfarin0.159
CMPF0.134
Dansyl-L-asparagine0.116
Diiodosalicylic acid0.102
Salicylic acid0.098
Site 2_IIIA
L-Thyroxine0.185
Diazepam0.171
(S)-Ibuprofen0.145
Dansyl-L-norvaline0.126
Propofol0.113
Diflunisal0.112
Indoxyl sulphate0.099
Dansyl-L-sarcosine0.095
Site 3_IB
Bilirubin0.231
Azapropazone0.193
Fusidic acid0.167
Compound 30.159

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Chemical structure