Prediction : 4s-6-amino-4-5-chloro-2-1-naphthylmethoxyphenyl-3-methyl-24-dihydropyrano23-cpyrazole-5-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 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	=	442.930
logP	=	5.131
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	0.280
Azapropazone	0.229
L-Thyroxine	0.191
Compound 1	0.189
Compound 2	0.179
R-Warfarin	0.168
CMPF	0.132
Dansyl-L-asparagine	0.129
Iodipamide	0.117
Phenylbutazone	0.114
Salicylic acid	0.112
Diiodosalicylic acid	0.105

Site 2_IIIA
L-Thyroxine	0.191
Diazepam	0.182
Dansyl-L-norvaline	0.125
Propofol	0.125
Indoxyl sulphate	0.120
(S)-Ibuprofen	0.115
Diflunisal	0.113
Dansyl-L-sarcosine	0.112

Site 3_IB
Azapropazone	0.221
Bilirubin	0.177
Compound 3	0.140
Fusidic acid	0.083

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Chemical structure