Prediction : 1-1-2-4-methoxyphenylethyl-25-dimethyl-pyrrol-3-yl-2-5-2-methylthiazol-4-ylmethyl-134-oxadiazol-2-ylthioethanone - 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: 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 = 482.680 
logP = 4.340 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
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
Indomethacin0.335
Compound 20.239
Compound 10.231
Azapropazone0.201
L-Thyroxine0.178
Iodipamide0.164
Phenylbutazone0.152
Dansyl-L-asparagine0.146
R-Warfarin0.145
CMPF0.124
Salicylic acid0.113
Diiodosalicylic acid0.111
Site 2_IIIA
L-Thyroxine0.178
Diazepam0.153
Dansyl-L-norvaline0.147
Diflunisal0.128
Dansyl-L-sarcosine0.126
Propofol0.116
(S)-Ibuprofen0.107
Indoxyl sulphate0.099
Site 3_IB
Compound 30.231
Bilirubin0.218
Azapropazone0.205
Fusidic acid0.094

Latest Predictions

Chemical structure