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BioAssay: AID 23443

Partition coefficient (logP)

In earlier distance geometry related three-dimensional quantitative structure-activity relationships (Ghose, A. K.; Crippen, G. M. J. Med. Chem. 1984, 27, 901) the interactions of the ligand atom or group with the receptor site were evaluated empirically by using mathematical optimization techniques, without considering their physicochemical properties. In the present work we show how to use more ..
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 Tested Compounds
 Tested Compounds
All(98)
 
 
Unspecified(98)
 
 
 Tested Substances
 Tested Substances
All(98)
 
 
Unspecified(98)
 
 
 Related BioAssays
 Related BioAssays
AID: 23443
Data Source: ChEMBL (20564)
Depositor Category: Literature, Extracted
BioAssay Version:
Deposit Date: 2010-05-21
Modify Date: 2014-05-19

Data Table ( Complete ):           View All Data
Tested Compounds:
Description:
Title: Use of physicochemical parameters in distance geometry and related three-dimensional quantitative structure-activity relationships: a demonstration using Escherichia coli dihydrofolate reductase inhibitors.

Abstract: In earlier distance geometry related three-dimensional quantitative structure-activity relationships (Ghose, A. K.; Crippen, G. M. J. Med. Chem. 1984, 27, 901) the interactions of the ligand atom or group with the receptor site were evaluated empirically by using mathematical optimization techniques, without considering their physicochemical properties. In the present work we show how to use various physicochemical parameters in our three-dimensional receptor mapping. We have developed a model for E. coli DHFR using the inhibition data of 25 pyrimidines and 14 triazines. It gave a correlation coefficient of 0.893 and standard deviation of 0.530. It successfully predicted the binding data of five pyrimidines and five triazines.
(PMID: 3882967)
Comment
Putative Target:
ChEMBL Target ID: 22224
Target Type: ADMET
Pref Name: ADMET
Confidence: Default value - Target unknown or has yet to be assigned
Relationship Type: Default value - Target has yet to be curated
Categorized Comment - additional comments and annotations
From ChEMBL:
Assay Type: ADME
Assay Data Source: Scientific Literature
Result Definitions
TIDNameDescriptionHistogramTypeUnit
OutcomeThe BioAssay activity outcomeOutcome
1LogP activity commentLogP activity commentString
2LogP standard flagLogP standard flagInteger
3LogP qualifierLogP qualifierString
4LogP published valueLogP published valueFloat
5LogP standard valueLogP standard valueFloat

Data Table (Concise)
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