Prediction : 1-1-1-3-pyridylpyrrol-2-ylmethyl-4-piperidylmethyltriazol-4-ylmethylamine - 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: Non albumin ligand (prediction accuracy: 92.1%)

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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	=	351.510
logP	=	1.836
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index	=	1.000
number of carboxylic acids (aliphatic)	=	0
number of substituted benzene C(sp2)	=	0

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
Compound 2	0.378
Compound 1	0.349
Indomethacin	0.286
Azapropazone	0.236
Iodipamide	0.159
L-Thyroxine	0.154
Phenylbutazone	0.137
Dansyl-L-asparagine	0.117
R-Warfarin	0.112
Salicylic acid	0.102
Diiodosalicylic acid	0.100
CMPF	0.072

Site 2_IIIA
Indoxyl sulphate	0.176
L-Thyroxine	0.154
Dansyl-L-norvaline	0.128
Diazepam	0.117
Propofol	0.113
Dansyl-L-sarcosine	0.104
Diflunisal	0.099
(S)-Ibuprofen	0.093

Site 3_IB
Azapropazone	0.237
Compound 3	0.149
Bilirubin	0.149
Fusidic acid	0.094

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Chemical structure