Prediction : 2-4-3s-25-diketo-1-p-phenetyl-pyrrolidin-3-ylpiperazinoacetamide - 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	=	360.460
logP	=	0.480
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
Phenylbutazone	0.351
Iodipamide	0.304
Dansyl-L-asparagine	0.275
Indomethacin	0.233
Compound 1	0.231
Compound 2	0.222
L-Thyroxine	0.221
Azapropazone	0.197
Salicylic acid	0.150
Diiodosalicylic acid	0.142
R-Warfarin	0.131
CMPF	0.095

Site 2_IIIA
Dansyl-L-norvaline	0.246
Diazepam	0.238
Dansyl-L-sarcosine	0.227
L-Thyroxine	0.221
Indoxyl sulphate	0.148
Diflunisal	0.146
Propofol	0.146
(S)-Ibuprofen	0.125

Site 3_IB
Azapropazone	0.203
Bilirubin	0.146
Compound 3	0.129
Fusidic acid	0.113

Latest Predictions

Chemical structure