Prediction : 6-chloro-2-4-methoxyphenyl-4-phenyl-quinolin-1-ium - 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 2 (prediction accuracy: 80.0%)

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Please note that binding site 3 prediction is not included in the built in SVM model.

Calculated physicochemical properties:

Molecular Weight	=	346.850
logP	=	6.026
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
Indomethacin	0.381
Compound 2	0.233
Compound 1	0.227
Salicylic acid	0.211
Azapropazone	0.193
L-Thyroxine	0.190
Diiodosalicylic acid	0.183
Iodipamide	0.147
R-Warfarin	0.123
Dansyl-L-asparagine	0.123
Phenylbutazone	0.105
CMPF	0.067

Site 2_IIIA
Diflunisal	0.270
Indoxyl sulphate	0.267
Propofol	0.196
L-Thyroxine	0.190
Diazepam	0.151
Dansyl-L-sarcosine	0.141
(S)-Ibuprofen	0.135
Dansyl-L-norvaline	0.131

Site 3_IB
Azapropazone	0.199
Compound 3	0.129
Bilirubin	0.107
Fusidic acid	0.064

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Chemical structure