Prediction : 4-2-2-methylthiomethylbenzimidazol-1-ylacetylpiperazine-1-carboxylic-acid-ethyl-ester - 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	=	376.530
logP	=	2.195
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index	=	1.000
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
Azapropazone	0.261
Compound 2	0.243
Compound 1	0.238
Indomethacin	0.234
Iodipamide	0.206
Dansyl-L-asparagine	0.198
Phenylbutazone	0.175
Salicylic acid	0.149
Diiodosalicylic acid	0.143
L-Thyroxine	0.135
CMPF	0.091
R-Warfarin	0.089

Site 2_IIIA
Diazepam	0.193
Dansyl-L-norvaline	0.187
Dansyl-L-sarcosine	0.184
Indoxyl sulphate	0.163
Diflunisal	0.161
L-Thyroxine	0.135
(S)-Ibuprofen	0.106
Propofol	0.072

Site 3_IB
Azapropazone	0.269
Bilirubin	0.176
Compound 3	0.157
Fusidic acid	0.086

Latest Predictions

Chemical structure