Prediction : 1-1-1-methylpyrrol-2-ylmethyl-4-piperidyltriazol-4-ylmethylurea - 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	=	317.450
logP	=	0.644
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index	=	0.000
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	0.385
Compound 1	0.376
Azapropazone	0.254
Indomethacin	0.251
Iodipamide	0.178
Phenylbutazone	0.168
Dansyl-L-asparagine	0.151
L-Thyroxine	0.140
Salicylic acid	0.115
Diiodosalicylic acid	0.112
R-Warfarin	0.104
CMPF	0.085

Site 2_IIIA
Indoxyl sulphate	0.154
Dansyl-L-norvaline	0.146
L-Thyroxine	0.140
Diazepam	0.130
Dansyl-L-sarcosine	0.121
Propofol	0.111
Diflunisal	0.110
(S)-Ibuprofen	0.105

Site 3_IB
Azapropazone	0.250
Bilirubin	0.169
Compound 3	0.138
Fusidic acid	0.124

Latest Predictions

Chemical structure