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BDBM209868 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoic acid;iron(2+)::Haemin::Heme

SMILES: Cc1c(C=C)c2cc3[n-]c(cc4[n-]c(cc5nc(cc1n2)c(C=C)c5C)c(C)c4CCC(O)=O)c(CCC(O)=O)c3C

InChI Key: InChIKey=PRFMATRBBQRQBM-UJJXFSCMSA-L

Data: 1 IC50  12 Kd

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 13 hits for monomerid = 209868   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Tryptophan-rich sensory protein/translocator protein (TSPO)


(Fremyella diplosiphon (Cyanobacterium))
BDBM209868
PNG
(3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17...)
Show SMILES Cc1c(C=C)c2cc3[n-]c(cc4[n-]c(cc5nc(cc1n2)c(C=C)c5C)c(C)c4CCC(O)=O)c(CCC(O)=O)c3C
Show InChI InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42)/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-
UniProtKB/TrEMBL

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UniChem
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n/an/an/a 1.91E+3n/an/an/an/an/a



Michigan State University



Assay Description
Tryptophan fluorescence measurements were performed with purified FdTSPO1 protein and ligand essentially as described by Li et al.; 2.5 μM prote...


Biochemistry 56: 73-84 (2017)

More data for this
Ligand-Target Pair
Chlorite dismutase (HemQ)


(Staphylococcus aureus)
BDBM209868
PNG
(3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17...)
Show SMILES Cc1c(C=C)c2cc3[n-]c(cc4[n-]c(cc5nc(cc1n2)c(C=C)c5C)c(C)c4CCC(O)=O)c(CCC(O)=O)c3C
Show InChI InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42)/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-
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n/an/an/a 720n/an/an/an/an/a



University of Notre Dame



Assay Description
All UV-visible spectra were measured on a Varian Cary 50 spectrometer with temperature control from a Peltier cooler. The holo-enzyme was titrated in...


J Biol Chem 288: 23488-504 (2013)

More data for this
Ligand-Target Pair
Chlorite dismutase (HemQ)


(Staphylococcus aureus)
BDBM209868
PNG
(3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17...)
Show SMILES Cc1c(C=C)c2cc3[n-]c(cc4[n-]c(cc5nc(cc1n2)c(C=C)c5C)c(C)c4CCC(O)=O)c(CCC(O)=O)c3C
Show InChI InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42)/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-
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n/an/an/a 1.68E+3n/an/an/an/an/a



University of Notre Dame



Assay Description
Titrations using fluorescence spectroscopy were carried out on a Jobin Yvon Horiba FluoroMax-3 fluorimeter in scanning mode. Apo-HemQ (5 μM) was...


J Biol Chem 288: 23488-504 (2013)

More data for this
Ligand-Target Pair
His8-Native/His8-Native


(Homo sapiens (Human))
BDBM209868
PNG
(3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17...)
Show SMILES Cc1c(C=C)c2cc3[n-]c(cc4[n-]c(cc5nc(cc1n2)c(C=C)c5C)c(C)c4CCC(O)=O)c(CCC(O)=O)c3C
Show InChI InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42)/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-
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n/an/an/a 130n/an/an/an/an/a



University of Michigan Medical School



Assay Description
POX reactions were conducted in 2 ml of filtered and degassed 50 mM Tris-HCl, pH 8.0, containing 50 mM NaCl, 0.1 mM H2O2, 4.5 mM guaiacol, and the in...


J Biol Chem 288: 28641-55 (2013)

More data for this
Ligand-Target Pair
His8-Native/FLAG-Native


(Homo sapiens (Human))
BDBM209868
PNG
(3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17...)
Show SMILES Cc1c(C=C)c2cc3[n-]c(cc4[n-]c(cc5nc(cc1n2)c(C=C)c5C)c(C)c4CCC(O)=O)c(CCC(O)=O)c3C
Show InChI InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42)/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-
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n/an/an/a 160n/an/an/an/an/a



University of Michigan Medical School



Assay Description
POX reactions were conducted in 2 ml of filtered and degassed 50 mM Tris-HCl, pH 8.0, containing 50 mM NaCl, 0.1 mM H2O2, 4.5 mM guaiacol, and the in...


J Biol Chem 288: 28641-55 (2013)

More data for this
Ligand-Target Pair
His8-Y385F/His8-Y385F


(Homo sapiens (Human))
BDBM209868
PNG
(3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17...)
Show SMILES Cc1c(C=C)c2cc3[n-]c(cc4[n-]c(cc5nc(cc1n2)c(C=C)c5C)c(C)c4CCC(O)=O)c(CCC(O)=O)c3C
Show InChI InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42)/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-
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n/an/an/a 1.60E+3n/an/an/an/an/a



University of Michigan Medical School



Assay Description
POX reactions were conducted in 2 ml of filtered and degassed 50 mM Tris-HCl, pH 8.0, containing 50 mM NaCl, 0.1 mM H2O2, 4.5 mM guaiacol, and the in...


J Biol Chem 288: 28641-55 (2013)

More data for this
Ligand-Target Pair
Glutathione transferase (GST)


(Homo sapiens (Human))
BDBM209868
PNG
(3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17...)
Show SMILES Cc1c(C=C)c2cc3[n-]c(cc4[n-]c(cc5nc(cc1n2)c(C=C)c5C)c(C)c4CCC(O)=O)c(CCC(O)=O)c3C
Show InChI InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42)/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
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n/an/a 4.00E+3n/an/an/an/an/an/a



University of Zimbabwe



Assay Description
A range of natural products were screened for inhibition of PfGST by GST assay with CDNB as a substrate, using a 96-well SpectraMax 340 microplate sp...


J Enzyme Inhib Med Chem 25: 854-62 (2010)

More data for this
Ligand-Target Pair
His8-Y385F R120A/FLAG-Native


(Homo sapiens (Human))
BDBM209868
PNG
(3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17...)
Show SMILES Cc1c(C=C)c2cc3[n-]c(cc4[n-]c(cc5nc(cc1n2)c(C=C)c5C)c(C)c4CCC(O)=O)c(CCC(O)=O)c3C
Show InChI InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42)/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-
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n/an/an/a 620n/an/an/an/an/a



University of Michigan Medical School



Assay Description
POX reactions were conducted in 2 ml of filtered and degassed 50 mM Tris-HCl, pH 8.0, containing 50 mM NaCl, 0.1 mM H2O2, 4.5 mM guaiacol, and the in...


J Biol Chem 288: 28641-55 (2013)

More data for this
Ligand-Target Pair
His8-R120Q/His8-R120Q


(Homo sapiens (Human))
BDBM209868
PNG
(3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17...)
Show SMILES Cc1c(C=C)c2cc3[n-]c(cc4[n-]c(cc5nc(cc1n2)c(C=C)c5C)c(C)c4CCC(O)=O)c(CCC(O)=O)c3C
Show InChI InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42)/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-
PDB

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n/an/an/a 220n/an/an/an/an/a



University of Michigan Medical School



Assay Description
POX reactions were conducted in 2 ml of filtered and degassed 50 mM Tris-HCl, pH 8.0, containing 50 mM NaCl, 0.1 mM H2O2, 4.5 mM guaiacol, and the in...


J Biol Chem 288: 28641-55 (2013)

More data for this
Ligand-Target Pair
His8-R120A/His8-R120A


(Homo sapiens (Human))
BDBM209868
PNG
(3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17...)
Show SMILES Cc1c(C=C)c2cc3[n-]c(cc4[n-]c(cc5nc(cc1n2)c(C=C)c5C)c(C)c4CCC(O)=O)c(CCC(O)=O)c3C
Show InChI InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42)/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-
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n/an/an/a 750n/an/an/an/an/a



University of Michigan Medical School



Assay Description
POX reactions were conducted in 2 ml of filtered and degassed 50 mM Tris-HCl, pH 8.0, containing 50 mM NaCl, 0.1 mM H2O2, 4.5 mM guaiacol, and the in...


J Biol Chem 288: 28641-55 (2013)

More data for this
Ligand-Target Pair
His8-S530A/His8-S530A


(Homo sapiens (Human))
BDBM209868
PNG
(3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17...)
Show SMILES Cc1c(C=C)c2cc3[n-]c(cc4[n-]c(cc5nc(cc1n2)c(C=C)c5C)c(C)c4CCC(O)=O)c(CCC(O)=O)c3C
Show InChI InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42)/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-
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n/an/an/a 190n/an/an/an/an/a



University of Michigan Medical School



Assay Description
POX reactions were conducted in 2 ml of filtered and degassed 50 mM Tris-HCl, pH 8.0, containing 50 mM NaCl, 0.1 mM H2O2, 4.5 mM guaiacol, and the in...


J Biol Chem 288: 28641-55 (2013)

More data for this
Ligand-Target Pair
His8-S530A/FLAG-Native


(Homo sapiens (Human))
BDBM209868
PNG
(3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17...)
Show SMILES Cc1c(C=C)c2cc3[n-]c(cc4[n-]c(cc5nc(cc1n2)c(C=C)c5C)c(C)c4CCC(O)=O)c(CCC(O)=O)c3C
Show InChI InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42)/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-
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n/an/an/a 240n/an/an/an/an/a



University of Michigan Medical School



Assay Description
POX reactions were conducted in 2 ml of filtered and degassed 50 mM Tris-HCl, pH 8.0, containing 50 mM NaCl, 0.1 mM H2O2, 4.5 mM guaiacol, and the in...


J Biol Chem 288: 28641-55 (2013)

More data for this
Ligand-Target Pair
His8-Y385F/FLAG-Native


(Homo sapiens (Human))
BDBM209868
PNG
(3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17...)
Show SMILES Cc1c(C=C)c2cc3[n-]c(cc4[n-]c(cc5nc(cc1n2)c(C=C)c5C)c(C)c4CCC(O)=O)c(CCC(O)=O)c3C
Show InChI InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42)/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-
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n/an/an/a 370n/an/an/an/an/a



University of Michigan Medical School



Assay Description
POX reactions were conducted in 2 ml of filtered and degassed 50 mM Tris-HCl, pH 8.0, containing 50 mM NaCl, 0.1 mM H2O2, 4.5 mM guaiacol, and the in...


J Biol Chem 288: 28641-55 (2013)

More data for this
Ligand-Target Pair