Prediction : 6-chloro-1h-indol-3-yl-dihydrogen-phosphate - 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 = 247.580 
logP = 1.553 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 0.000 
number of carboxylic acids (aliphatic) = 0 
number of substituted benzene C(sp2) = 3 


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
Indomethacin0.242
Compound 20.180
Azapropazone0.178
Compound 10.176
Salicylic acid0.128
R-Warfarin0.123
Diiodosalicylic acid0.111
L-Thyroxine0.108
Dansyl-L-asparagine0.101
Iodipamide0.094
Phenylbutazone0.088
CMPF0.044
Site 2_IIIA
Indoxyl sulphate0.366
Diazepam0.140
Propofol0.135
Dansyl-L-sarcosine0.115
Dansyl-L-norvaline0.115
L-Thyroxine0.108
Diflunisal0.100
(S)-Ibuprofen0.079
Site 3_IB
Azapropazone0.189
Compound 30.100
Bilirubin0.086
Fusidic acid0.060

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Chemical structure