Prediction : 4-34-dihydro-2h-quinolin-1-ylsulfonyl-n-2-furfurylbenzamide - 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%)

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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	=	396.500
logP	=	3.861
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
Dansyl-L-asparagine	0.353
Compound 2	0.327
Compound 1	0.321
Iodipamide	0.278
Phenylbutazone	0.250
Indomethacin	0.239
CMPF	0.194
Azapropazone	0.192
L-Thyroxine	0.183
R-Warfarin	0.167
Diiodosalicylic acid	0.126
Salicylic acid	0.124

Site 2_IIIA
Dansyl-L-norvaline	0.364
Dansyl-L-sarcosine	0.307
Diazepam	0.217
L-Thyroxine	0.183
(S)-Ibuprofen	0.155
Diflunisal	0.124
Indoxyl sulphate	0.109
Propofol	0.107

Site 3_IB
Compound 3	0.228
Azapropazone	0.196
Bilirubin	0.191
Fusidic acid	0.102

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Chemical structure