Prediction : 3-pyrrolidinosulfonyl-n-3-trifluoromethoxyphenylthiophene-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: 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	=	420.470
logP	=	4.791
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
Dansyl-L-asparagine	0.293
Indomethacin	0.220
Compound 1	0.218
Compound 2	0.217
Iodipamide	0.212
Phenylbutazone	0.185
Azapropazone	0.184
L-Thyroxine	0.156
R-Warfarin	0.133
Salicylic acid	0.125
Diiodosalicylic acid	0.122
CMPF	0.082

Site 2_IIIA
Dansyl-L-norvaline	0.322
Dansyl-L-sarcosine	0.281
Diazepam	0.166
L-Thyroxine	0.156
Diflunisal	0.138
Indoxyl sulphate	0.128
Propofol	0.102
(S)-Ibuprofen	0.085

Site 3_IB
Compound 3	0.233
Azapropazone	0.188
Bilirubin	0.148
Fusidic acid	0.120

Latest Predictions

Chemical structure