Prediction : 4-chloro-1-1s-1-methylpropylpyrazol-3-ylamine - 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%)

Submit experimental proof

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

Calculated physicochemical properties:

Molecular Weight	=	173.670
logP	=	2.187
Ghose-Viswanadhan-Wendoloski antiinflammatory-like index	=	0.000
number of carboxylic acids (aliphatic)	=	0
number of substituted benzene C(sp2)	=	0

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
Azapropazone	0.262
Phenylbutazone	0.208
Compound 2	0.182
Dansyl-L-asparagine	0.173
Indomethacin	0.173
Compound 1	0.164
Iodipamide	0.156
L-Thyroxine	0.149
Salicylic acid	0.123
Diiodosalicylic acid	0.117
R-Warfarin	0.097
CMPF	0.094

Site 2_IIIA
Dansyl-L-norvaline	0.197
L-Thyroxine	0.149
Propofol	0.147
Dansyl-L-sarcosine	0.140
(S)-Ibuprofen	0.133
Indoxyl sulphate	0.118
Diazepam	0.094
Diflunisal	0.093

Site 3_IB
Azapropazone	0.279
Fusidic acid	0.135
Bilirubin	0.098
Compound 3	0.097

Latest Predictions

Chemical structure