Prediction : 3-7-chloro-2-keto-5-phenyl-13-dihydro-14-benzodiazepin-3-ylpropionic-acid - 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 = 342.800 
logP = 3.233 
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index = 1.000 
number of carboxylic acids (aliphatic) = 1 
number of substituted benzene C(sp2) = 4 


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
Iodipamide0.274
Compound 10.250
Compound 20.249
Indomethacin0.242
Azapropazone0.236
Phenylbutazone0.228
L-Thyroxine0.193
Dansyl-L-asparagine0.190
CMPF0.182
R-Warfarin0.162
Diiodosalicylic acid0.127
Salicylic acid0.118
Site 2_IIIA
Diazepam0.837
L-Thyroxine0.193
Dansyl-L-norvaline0.187
(S)-Ibuprofen0.168
Dansyl-L-sarcosine0.150
Diflunisal0.131
Indoxyl sulphate0.127
Propofol0.115
Site 3_IB
Azapropazone0.251
Bilirubin0.250
Compound 30.153
Fusidic acid0.099

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Chemical structure