Prediction : 3s-1-2-fluorophenyl-5-keto-n-2-2-methylbenzimidazol-1-ylethylpyrrolidine-3-carboxamide - albumin

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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%)

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

Calculated physicochemical properties:

Molecular Weight	=	380.460
logP	=	2.146
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index	=	1.000
number of carboxylic acids (aliphatic)	=	0
number of substituted benzene C(sp2)	=	4

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
Compound 1	0.335
Compound 2	0.328
Iodipamide	0.302
Azapropazone	0.255
Dansyl-L-asparagine	0.246
Indomethacin	0.221
L-Thyroxine	0.119
CMPF	0.116
Diiodosalicylic acid	0.116
Salicylic acid	0.111
R-Warfarin	0.107

Site 2_IIIA
Diazepam	0.208
Dansyl-L-norvaline	0.206
Dansyl-L-sarcosine	0.174
Indoxyl sulphate	0.152
Diflunisal	0.143
L-Thyroxine	0.119
(S)-Ibuprofen	0.117
Propofol	0.074

Site 3_IB
Azapropazone	0.262
Bilirubin	0.175
Compound 3	0.163
Fusidic acid	0.108

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Chemical structure