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Compile Data Set for Download or QSAR

Found 4 hits of kd for monomerid = 18049   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Dihydrofolate reductase


(Escherichia coli)
BDBM18049
PNG
(3-({[(4-{[(carbamimidamidomethanimidoyl)sulfanyl]m...)
Show SMILES Cc1cc(CSC(=N)NC(N)=N)c(C)cc1CSC(=N)NC(N)=N
Show InChI InChI=1S/C14H22N8S2/c1-7-3-10(6-24-14(20)22-12(17)18)8(2)4-9(7)5-23-13(19)21-11(15)16/h3-4H,5-6H2,1-2H3,(H5,15,16,19,21)(H5,17,18,20,22)
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Article
PubMed
n/an/an/a 13n/an/an/an/an/a



York University

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli DHFR:NADPH complex expressed in Escherichia coli BL21 (DE3) rosetta cells


Bioorg Med Chem 18: 8485-92 (2010)


Article DOI: 10.1016/j.bmc.2010.10.048
BindingDB Entry DOI: 10.7270/Q2V127PB
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM18049
PNG
(3-({[(4-{[(carbamimidamidomethanimidoyl)sulfanyl]m...)
Show SMILES Cc1cc(CSC(=N)NC(N)=N)c(C)cc1CSC(=N)NC(N)=N
Show InChI InChI=1S/C14H22N8S2/c1-7-3-10(6-24-14(20)22-12(17)18)8(2)4-9(7)5-23-13(19)21-11(15)16/h3-4H,5-6H2,1-2H3,(H5,15,16,19,21)(H5,17,18,20,22)
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n/an/an/a 13n/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Escherichia coli)
BDBM18049
PNG
(3-({[(4-{[(carbamimidamidomethanimidoyl)sulfanyl]m...)
Show SMILES Cc1cc(CSC(=N)NC(N)=N)c(C)cc1CSC(=N)NC(N)=N
Show InChI InChI=1S/C14H22N8S2/c1-7-3-10(6-24-14(20)22-12(17)18)8(2)4-9(7)5-23-13(19)21-11(15)16/h3-4H,5-6H2,1-2H3,(H5,15,16,19,21)(H5,17,18,20,22)
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Article
PubMed
n/an/an/a 3.70E+3n/an/an/an/an/a



York University

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli DHFR expressed in Escherichia coli BL21 (DE3) rosetta cells


Bioorg Med Chem 18: 8485-92 (2010)


Article DOI: 10.1016/j.bmc.2010.10.048
BindingDB Entry DOI: 10.7270/Q2V127PB
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM18049
PNG
(3-({[(4-{[(carbamimidamidomethanimidoyl)sulfanyl]m...)
Show SMILES Cc1cc(CSC(=N)NC(N)=N)c(C)cc1CSC(=N)NC(N)=N
Show InChI InChI=1S/C14H22N8S2/c1-7-3-10(6-24-14(20)22-12(17)18)8(2)4-9(7)5-23-13(19)21-11(15)16/h3-4H,5-6H2,1-2H3,(H5,15,16,19,21)(H5,17,18,20,22)
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Article
PubMed
n/an/an/a 5.60E+3n/an/an/an/an/a



York University

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli DHFR:NADP+ complex expressed in Escherichia coli BL21 (DE3) rosetta cells


Bioorg Med Chem 18: 8485-92 (2010)


Article DOI: 10.1016/j.bmc.2010.10.048
BindingDB Entry DOI: 10.7270/Q2V127PB
More data for this
Ligand-Target Pair