Prediction : 22-diketo-n-2-8-quinolylethyl-34-dihydropyrido21-c124thiadiazine-7-carboxamide - 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	=	382.480
logP	=	1.320
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
Indomethacin	0.306
Compound 2	0.303
Compound 1	0.284
Azapropazone	0.233
Dansyl-L-asparagine	0.187
Iodipamide	0.178
L-Thyroxine	0.151
Phenylbutazone	0.134
R-Warfarin	0.115
Diiodosalicylic acid	0.097
Salicylic acid	0.093
CMPF	0.085

Site 2_IIIA
Diazepam	0.189
Dansyl-L-norvaline	0.184
Dansyl-L-sarcosine	0.172
Indoxyl sulphate	0.152
L-Thyroxine	0.151
(S)-Ibuprofen	0.107
Diflunisal	0.106
Propofol	0.090

Site 3_IB
Azapropazone	0.233
Compound 3	0.217
Bilirubin	0.194
Fusidic acid	0.063

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Chemical structure