BDBM50164794 CHEMBL3798846::US11174250, Example Table4.1.1::US11319299, Comp. No. 57

SMILES CN1CCN(CC1)c1ccc(cc1NC(=O)c1c[nH]c(=O)cc1C(F)(F)F)-c1cccc(CN2CCOCC2)c1

InChI Key InChIKey=DJOVLOYCGXNVPI-UHFFFAOYSA-N

Data  2 IC50  5 Kd

PDB links: 1 PDB ID matches this monomer.

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 50164794   

TargetWD repeat-containing protein 5(Homo sapiens (Human))
Ontario Institute for Cancer Research

Curated by ChEMBL
LigandPNGBDBM50164794(CHEMBL3798846 | US11174250, Example Table4.1.1 | U...)
Show SMILES CN1CCN(CC1)c1ccc(cc1NC(=O)c1c[nH]c(=O)cc1C(F)(F)F)-c1cccc(CN2CCOCC2)c1
Show InChI InChI=1S/C29H32F3N5O3/c1-35-7-9-37(10-8-35)26-6-5-22(21-4-2-3-20(15-21)19-36-11-13-40-14-12-36)16-25(26)34-28(39)23-18-33-27(38)17-24(23)29(30,31)32/h2-6,15-18H,7-14,19H2,1H3,(H,33,38)(H,34,39)
Affinity DataKd:  30nMAssay Description:Binding affinity to human poly His-tagged WDR5 (1 to 334 residues) expressed in Escherichia coli BL21(DE3)-V2R-pRARE2 cells by surface plasmon resona...More data for this Ligand-Target Pair
TargetWD repeat-containing protein 5(Homo sapiens (Human))
Ontario Institute for Cancer Research

Curated by ChEMBL
LigandPNGBDBM50164794(CHEMBL3798846 | US11174250, Example Table4.1.1 | U...)
Show SMILES CN1CCN(CC1)c1ccc(cc1NC(=O)c1c[nH]c(=O)cc1C(F)(F)F)-c1cccc(CN2CCOCC2)c1
Show InChI InChI=1S/C29H32F3N5O3/c1-35-7-9-37(10-8-35)26-6-5-22(21-4-2-3-20(15-21)19-36-11-13-40-14-12-36)16-25(26)34-28(39)23-18-33-27(38)17-24(23)29(30,31)32/h2-6,15-18H,7-14,19H2,1H3,(H,33,38)(H,34,39)
Affinity DataKd:  93nMAssay Description:Binding affinity to His-tagged human WDR5 expressed in Escherichia coli BL21 by isothermal titration calorimetryMore data for this Ligand-Target Pair
TargetMLL1-WRAD2 complex(Homo sapiens (Human))
Propellon Therapeutics Inc.

US Patent
LigandPNGBDBM50164794(CHEMBL3798846 | US11174250, Example Table4.1.1 | U...)
Show SMILES CN1CCN(CC1)c1ccc(cc1NC(=O)c1c[nH]c(=O)cc1C(F)(F)F)-c1cccc(CN2CCOCC2)c1
Show InChI InChI=1S/C29H32F3N5O3/c1-35-7-9-37(10-8-35)26-6-5-22(21-4-2-3-20(15-21)19-36-11-13-40-14-12-36)16-25(26)34-28(39)23-18-33-27(38)17-24(23)29(30,31)32/h2-6,15-18H,7-14,19H2,1H3,(H,33,38)(H,34,39)
Affinity DataIC50: 9.50E+3nMAssay Description:Compound potency was assessed through incorporation of 3H-SAM into oligonucleosomes purified from HeLa cells. Specifically, recombinant human MLL1 (a...More data for this Ligand-Target Pair
TargetWD repeat-containing protein 5(Homo sapiens (Human))
Ontario Institute for Cancer Research

Curated by ChEMBL
LigandPNGBDBM50164794(CHEMBL3798846 | US11174250, Example Table4.1.1 | U...)
Show SMILES CN1CCN(CC1)c1ccc(cc1NC(=O)c1c[nH]c(=O)cc1C(F)(F)F)-c1cccc(CN2CCOCC2)c1
Show InChI InChI=1S/C29H32F3N5O3/c1-35-7-9-37(10-8-35)26-6-5-22(21-4-2-3-20(15-21)19-36-11-13-40-14-12-36)16-25(26)34-28(39)23-18-33-27(38)17-24(23)29(30,31)32/h2-6,15-18H,7-14,19H2,1H3,(H,33,38)(H,34,39)
Affinity DataKd:  36nMAssay Description:Exemplary compounds of the application were dissolved in 100% DMSO at 10 mM, assayed fresh, and then stored at −20 C. for repeat studies and o...More data for this Ligand-Target Pair
TargetP61964[22-334]/Q03164[3745-3969]/Q15291/Q9C005/Q9UBL3[2-534](Human)
Propellon Therapeutics Inc.

US Patent
LigandPNGBDBM50164794(CHEMBL3798846 | US11174250, Example Table4.1.1 | U...)
Show SMILES CN1CCN(CC1)c1ccc(cc1NC(=O)c1c[nH]c(=O)cc1C(F)(F)F)-c1cccc(CN2CCOCC2)c1
Show InChI InChI=1S/C29H32F3N5O3/c1-35-7-9-37(10-8-35)26-6-5-22(21-4-2-3-20(15-21)19-36-11-13-40-14-12-36)16-25(26)34-28(39)23-18-33-27(38)17-24(23)29(30,31)32/h2-6,15-18H,7-14,19H2,1H3,(H,33,38)(H,34,39)
Affinity DataIC50: 9.50E+3nMAssay Description:Compound potency was assessed through incorporation of 3H-SAM into oligonucleosomes purified from HeLa cells. Specifically, recombinant human MLL1 (a...More data for this Ligand-Target Pair
TargetWD repeat-containing protein 5(Homo sapiens (Human))
Ontario Institute for Cancer Research

Curated by ChEMBL
LigandPNGBDBM50164794(CHEMBL3798846 | US11174250, Example Table4.1.1 | U...)
Show SMILES CN1CCN(CC1)c1ccc(cc1NC(=O)c1c[nH]c(=O)cc1C(F)(F)F)-c1cccc(CN2CCOCC2)c1
Show InChI InChI=1S/C29H32F3N5O3/c1-35-7-9-37(10-8-35)26-6-5-22(21-4-2-3-20(15-21)19-36-11-13-40-14-12-36)16-25(26)34-28(39)23-18-33-27(38)17-24(23)29(30,31)32/h2-6,15-18H,7-14,19H2,1H3,(H,33,38)(H,34,39)
Affinity DataKd:  36nMAssay Description:Exemplary compounds of the application were dissolved in 100% DMSO at 10 mM, assayed fresh, and then stored at −20 C. for repeat studies and o...More data for this Ligand-Target Pair
TargetWD repeat-containing protein 5(Homo sapiens (Human))
Ontario Institute for Cancer Research

Curated by ChEMBL
LigandPNGBDBM50164794(CHEMBL3798846 | US11174250, Example Table4.1.1 | U...)
Show SMILES CN1CCN(CC1)c1ccc(cc1NC(=O)c1c[nH]c(=O)cc1C(F)(F)F)-c1cccc(CN2CCOCC2)c1
Show InChI InChI=1S/C29H32F3N5O3/c1-35-7-9-37(10-8-35)26-6-5-22(21-4-2-3-20(15-21)19-36-11-13-40-14-12-36)16-25(26)34-28(39)23-18-33-27(38)17-24(23)29(30,31)32/h2-6,15-18H,7-14,19H2,1H3,(H,33,38)(H,34,39)
Affinity DataKd:  36nMAssay Description:Exemplary compounds of the application were dissolved in 100% DMSO at 10 mM, assayed fresh, and then stored at −20 C. for repeat studies and o...More data for this Ligand-Target Pair