Prediction : 2r-2-4-cyclopropylcarbamoylpyrazol-1-ylpropionic-acid - 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	=	223.260
logP	=	0.225
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index	=	0.000
number of carboxylic acids (aliphatic)	=	1
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	0.247
Compound 2	0.246
Compound 1	0.233
Indomethacin	0.208
L-Thyroxine	0.188
Dansyl-L-asparagine	0.184
Iodipamide	0.169
Phenylbutazone	0.164
Salicylic acid	0.137
Diiodosalicylic acid	0.130
R-Warfarin	0.102
CMPF	0.099

Site 2_IIIA
Dansyl-L-norvaline	0.196
L-Thyroxine	0.188
Dansyl-L-sarcosine	0.157
Diflunisal	0.136
(S)-Ibuprofen	0.123
Propofol	0.121
Diazepam	0.110
Indoxyl sulphate	0.088

Site 3_IB
Azapropazone	0.255
Bilirubin	0.153
Fusidic acid	0.144
Compound 3	0.100

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Chemical structure