Prediction : n-methyl-n-5-pyrazin-2-yl-134-thiadiazol-2-yltetrahydrofuran-2-carboxamide - albumin

Predict more albumin - ligand interactions now!

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%)

Submit experimental proof

Please note that binding site 3 prediction is not included in the built in SVM model.

Calculated physicochemical properties:

Molecular Weight	=	291.370
logP	=	0.122
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	0.206
Indomethacin	0.194
Compound 2	0.186
Iodipamide	0.176
Compound 1	0.173
Phenylbutazone	0.155
Dansyl-L-asparagine	0.136
L-Thyroxine	0.126
R-Warfarin	0.091
CMPF	0.089
Diiodosalicylic acid	0.082
Salicylic acid	0.076

Site 2_IIIA
Dansyl-L-norvaline	0.148
L-Thyroxine	0.126
Dansyl-L-sarcosine	0.109
Diazepam	0.107
(S)-Ibuprofen	0.100
Indoxyl sulphate	0.096
Diflunisal	0.094
Propofol	0.059

Site 3_IB
Compound 3	0.233
Azapropazone	0.216
Bilirubin	0.156
Fusidic acid	0.123

Latest Predictions

Chemical structure