Prediction : 5z-5-3-3-methyl-4-propoxy-phenyl-1-phenyl-pyrazol-4-ylmethylene-2-p-tolylthiazolo32-b124triazol-6-one - 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	=	533.700
logP	=	7.868
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	0.239
Azapropazone	0.238
Compound 2	0.228
Compound 1	0.225
L-Thyroxine	0.168
Phenylbutazone	0.157
Iodipamide	0.144
Dansyl-L-asparagine	0.140
R-Warfarin	0.114
CMPF	0.113
Salicylic acid	0.109
Diiodosalicylic acid	0.107

Site 2_IIIA
L-Thyroxine	0.168
Diflunisal	0.165
Dansyl-L-norvaline	0.132
Indoxyl sulphate	0.124
Diazepam	0.124
Dansyl-L-sarcosine	0.117
(S)-Ibuprofen	0.103
Propofol	0.094

Site 3_IB
Azapropazone	0.227
Bilirubin	0.221
Compound 3	0.217
Fusidic acid	0.119

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Chemical structure