Prediction : 3s-n-methyl-n-1r-1-phenylethyl-1-2-thienylsulfonylnipecotamide - 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%)




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





Calculated physicochemical properties:

Molecular Weight = 392.590 
logP = 3.240 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 1 


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
Dansyl-L-asparagine0.382
Compound 20.261
Compound 10.250
Phenylbutazone0.203
Indomethacin0.194
Iodipamide0.180
Azapropazone0.178
L-Thyroxine0.156
R-Warfarin0.153
Salicylic acid0.112
Diiodosalicylic acid0.109
CMPF0.100
Site 2_IIIA
Dansyl-L-norvaline0.359
Dansyl-L-sarcosine0.286
L-Thyroxine0.156
(S)-Ibuprofen0.149
Diazepam0.142
Propofol0.132
Diflunisal0.114
Indoxyl sulphate0.079
Site 3_IB
Compound 30.219
Azapropazone0.187
Bilirubin0.160
Fusidic acid0.155

Latest Predictions

Chemical structure