Prediction : 1-1-2-4-methoxyphenylethyl-25-dimethyl-pyrrol-3-yl-2-6-trifluoromethyl-124triazolo43-apyridin-3-ylthioethanone - 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: Albumin ligand (prediction accuracy: 92.1%), binding site 1 (prediction accuracy: 80.0%)

Submit experimental proof

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

Calculated physicochemical properties:

Molecular Weight	=	488.580
logP	=	5.583
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index	=	0.000
number of carboxylic acids (aliphatic)	=	0
number of substituted benzene C(sp2)	=	2

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	0.400
Azapropazone	0.300
Compound 2	0.283
Compound 1	0.263
Iodipamide	0.197
L-Thyroxine	0.195
Phenylbutazone	0.169
Diiodosalicylic acid	0.156
Salicylic acid	0.155
Dansyl-L-asparagine	0.142
R-Warfarin	0.127
CMPF	0.121

Site 2_IIIA
L-Thyroxine	0.195
Diazepam	0.179
Indoxyl sulphate	0.170
Diflunisal	0.169
Dansyl-L-norvaline	0.142
Dansyl-L-sarcosine	0.138
Propofol	0.128
(S)-Ibuprofen	0.117

Site 3_IB
Azapropazone	0.302
Bilirubin	0.200
Compound 3	0.179
Fusidic acid	0.091

Latest Predictions

Chemical structure