Prediction : 1-4-chlorophenoxy-33-dimethyl-1-124-triazol-1-ylbutan-2-ol-1-4-chlorophenyl-44-dimethyl-3-124-triazol-1-ylmethylpentan-3-ol - 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 2 (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 = 307.860 
logP = 3.632 
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
L-Thyroxine0.275
Compound 20.255
Indomethacin0.252
Azapropazone0.249
Compound 10.241
Phenylbutazone0.214
Iodipamide0.209
CMPF0.203
Salicylic acid0.193
R-Warfarin0.186
Dansyl-L-asparagine0.181
Diiodosalicylic acid0.167
Site 2_IIIA
(S)-Ibuprofen0.317
L-Thyroxine0.275
Propofol0.250
Diazepam0.199
Dansyl-L-norvaline0.194
Dansyl-L-sarcosine0.152
Diflunisal0.149
Indoxyl sulphate0.096
Site 3_IB
Azapropazone0.264
Fusidic acid0.129
Bilirubin0.104
Compound 30.092

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Chemical structure