Prediction : 4-keto-9-methyl-2-morpholino-pyrido12-apyrimidin-5-ium-3-ylidenemethylaminothiourea - 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: Non albumin ligand (prediction accuracy: 92.1%)

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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	=	347.470
logP	=	0.662
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index	=	0.000
number of carboxylic acids (aliphatic)	=	0
number of substituted benzene C(sp2)	=	0

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
Azapropazone	0.263
Indomethacin	0.203
Phenylbutazone	0.183
Compound 2	0.180
Compound 1	0.170
Iodipamide	0.159
Dansyl-L-asparagine	0.122
R-Warfarin	0.093
L-Thyroxine	0.087
CMPF	0.076
Diiodosalicylic acid	0.074
Salicylic acid	0.069

Site 2_IIIA
Diazepam	0.153
Indoxyl sulphate	0.117
Dansyl-L-norvaline	0.114
Dansyl-L-sarcosine	0.106
Diflunisal	0.091
L-Thyroxine	0.087
(S)-Ibuprofen	0.060
Propofol	0.053

Site 3_IB
Azapropazone	0.248
Bilirubin	0.238
Compound 3	0.226
Fusidic acid	0.116

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Chemical structure