Prediction : 2-34-dihydro-1h-isoquinolin-2-yl-5-ethylcarbamoylamino-n-isobutyl-benzamide - 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%)




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





Calculated physicochemical properties:

Molecular Weight = 394.570 
logP = 3.515 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 5 


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 20.448
Compound 10.429
Iodipamide0.340
Indomethacin0.294
Phenylbutazone0.248
L-Thyroxine0.170
Azapropazone0.168
Diiodosalicylic acid0.145
Salicylic acid0.143
Dansyl-L-asparagine0.141
R-Warfarin0.123
CMPF0.115
Site 2_IIIA
Diazepam0.252
L-Thyroxine0.170
(S)-Ibuprofen0.148
Dansyl-L-sarcosine0.144
Dansyl-L-norvaline0.142
Diflunisal0.141
Propofol0.140
Indoxyl sulphate0.136
Site 3_IB
Bilirubin0.171
Azapropazone0.167
Compound 30.124
Fusidic acid0.069

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Chemical structure