BDBM18049 3-({[(4-{[(carbamimidamidomethanimidoyl)sulfanyl]methyl}-2,5-dimethylphenyl)methyl]sulfanyl}methanimidoyl)guanidine::imidothiocarbamate analogue, 1

SMILES [H]/N=C(/N/C(=N\[H])/SCc1c(cc(c(c1)C)CS/C(=N/[H])/N/C(=N/[H])/N)C)\N

InChI Key InChIKey=UQMGTQSCMRRWFV-UHFFFAOYSA-N

Data  1 KI  1 IC50  4 Kd

PDB links: 1 PDB ID matches this monomer.

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 18049   

TargetDihydrofolate reductase(Escherichia coli (strain K12))
University of Prince Edward Island

LigandPNGBDBM18049(3-({[(4-{[(carbamimidamidomethanimidoyl)sulfanyl]m...)
Affinity DataIC50: 75nMpH: 7.0 T: 2°CAssay Description:The DHFR inhibition observed with each derivative was characterized by determination and comparison of the IC50 values. IC50 determinations were perf...More data for this Ligand-Target Pair
In Depth
Date in BDB:
9/30/2007
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetDihydrofolate reductase(Escherichia coli)
York University

Curated by ChEMBL
LigandPNGBDBM18049(3-({[(4-{[(carbamimidamidomethanimidoyl)sulfanyl]m...)
Affinity DataKd:  13nMAssay Description:Binding affinity to Escherichia coli DHFR:NADPH complex expressed in Escherichia coli BL21 (DE3) rosetta cellsMore data for this Ligand-Target Pair
In Depth
Date in BDB:
8/28/2020
Entry Details Article
PubMed
TargetDihydrofolate reductase(Escherichia coli)
York University

Curated by ChEMBL
LigandPNGBDBM18049(3-({[(4-{[(carbamimidamidomethanimidoyl)sulfanyl]m...)
Affinity DataKd:  3.70E+3nMAssay Description:Binding affinity to Escherichia coli DHFR expressed in Escherichia coli BL21 (DE3) rosetta cellsMore data for this Ligand-Target Pair
In Depth
Date in BDB:
8/28/2020
Entry Details Article
PubMed
TargetDihydrofolate reductase(Escherichia coli)
York University

Curated by ChEMBL
LigandPNGBDBM18049(3-({[(4-{[(carbamimidamidomethanimidoyl)sulfanyl]m...)
Affinity DataKd:  5.60E+3nMAssay Description:Binding affinity to Escherichia coli DHFR:NADP+ complex expressed in Escherichia coli BL21 (DE3) rosetta cellsMore data for this Ligand-Target Pair
In Depth
Date in BDB:
8/28/2020
Entry Details Article
PubMed
TargetDihydrofolate reductase(Escherichia coli (strain K12))
University of Prince Edward Island

LigandPNGBDBM18049(3-({[(4-{[(carbamimidamidomethanimidoyl)sulfanyl]m...)
Affinity DataKd:  13nMAssay Description:Inhibition of Escherichia coli DHFR in presence of NADPHMore data for this Ligand-Target Pair
In Depth
Date in BDB:
4/19/2024
Entry Details
PubMedPDB3D3D Structure (crystal)
TargetDihydrofolate reductase(Escherichia coli (strain K12))
University of Prince Edward Island

LigandPNGBDBM18049(3-({[(4-{[(carbamimidamidomethanimidoyl)sulfanyl]m...)
Affinity DataKi:  11.5nM ΔG°:  -10.8kcal/molepH: 7.5 T: 2°CAssay Description:The oxidation of NADPH was monitored at 340 nm using a Molecular Devices SpectraMax Plus 96-well microtiter plate reading spectrophotometer. Plots we...More data for this Ligand-Target Pair
In Depth
Date in BDB:
9/30/2007
Entry Details Article
PubMedPDB3D3D Structure (crystal)