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BDBM50446376 CHEMBL3109630

SMILES: COc1cc2c(cc1OCCCN1CCCC1)N=C(N)C21CCC1

InChI Key: InChIKey=BKCDJTRMYWSXMC-UHFFFAOYSA-N

Data: 12 IC50  3 Kd

PDB links: 2 PDB IDs match 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 15 hits for monomerid = 50446376   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Protein G9a (G9a)


(Homo sapiens (Human))
BDBM50446376
PNG
(CHEMBL3109630)
Show SMILES COc1cc2c(cc1OCCCN1CCCC1)N=C(N)C21CCC1
Show InChI InChI=1S/C19H27N3O2/c1-23-16-12-14-15(21-18(20)19(14)6-4-7-19)13-17(16)24-11-5-10-22-8-2-3-9-22/h12-13H,2-11H2,1H3,(H2,20,21)
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n/an/a 3.30n/an/an/an/an/an/a



CNRS-Pierre Fabre

Curated by ChEMBL


Assay Description
Inhibition of G9a (unknown origin)


J Med Chem 58: 2569-83 (2015)


Article DOI: 10.1021/jm500843d
BindingDB Entry DOI: 10.7270/Q24T6M36
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Spindlin-1


(Homo sapiens)
BDBM50446376
PNG
(CHEMBL3109630)
Show SMILES COc1cc2c(cc1OCCCN1CCCC1)N=C(N)C21CCC1
Show InChI InChI=1S/C19H27N3O2/c1-23-16-12-14-15(21-18(20)19(14)6-4-7-19)13-17(16)24-11-5-10-22-8-2-3-9-22/h12-13H,2-11H2,1H3,(H2,20,21)
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n/an/a 207n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of FL-H3K4me3 binding to recombinant human C-terminal His6-tagged SPIN1 (49 to 262 residues) expressed in Escherichia coli BL21 (DE3) cell...


J Med Chem 62: 8996-9007 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00522
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone-lysine N-methyltransferase EHMT1


(Homo sapiens (Human))
BDBM50446376
PNG
(CHEMBL3109630)
Show SMILES COc1cc2c(cc1OCCCN1CCCC1)N=C(N)C21CCC1
Show InChI InChI=1S/C19H27N3O2/c1-23-16-12-14-15(21-18(20)19(14)6-4-7-19)13-17(16)24-11-5-10-22-8-2-3-9-22/h12-13H,2-11H2,1H3,(H2,20,21)
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n/an/a 38n/an/an/an/an/an/a



AbbVie Inc

Curated by ChEMBL


Assay Description
Inhibition of GLP (unknown origin)-mediated incorporation of methyl group from [3H]-SAM into peptide substrate by scintillation proximity assay


ACS Med Chem Lett 5: 205-9 (2014)


Article DOI: 10.1021/ml400496h
BindingDB Entry DOI: 10.7270/Q2FT8NJ0
More data for this
Ligand-Target Pair
Protein G9a (G9a)


(Homo sapiens (Human))
BDBM50446376
PNG
(CHEMBL3109630)
Show SMILES COc1cc2c(cc1OCCCN1CCCC1)N=C(N)C21CCC1
Show InChI InChI=1S/C19H27N3O2/c1-23-16-12-14-15(21-18(20)19(14)6-4-7-19)13-17(16)24-11-5-10-22-8-2-3-9-22/h12-13H,2-11H2,1H3,(H2,20,21)
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n/an/a 3n/an/an/an/an/an/a



AbbVie Inc

Curated by ChEMBL


Assay Description
Inhibition of G9a (unknown origin)-mediated incorporation of methyl group from [3H]-SAM into peptide substrate by scintillation proximity assay


ACS Med Chem Lett 5: 205-9 (2014)


Article DOI: 10.1021/ml400496h
BindingDB Entry DOI: 10.7270/Q2FT8NJ0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein G9a (G9a)


(Homo sapiens (Human))
BDBM50446376
PNG
(CHEMBL3109630)
Show SMILES COc1cc2c(cc1OCCCN1CCCC1)N=C(N)C21CCC1
Show InChI InChI=1S/C19H27N3O2/c1-23-16-12-14-15(21-18(20)19(14)6-4-7-19)13-17(16)24-11-5-10-22-8-2-3-9-22/h12-13H,2-11H2,1H3,(H2,20,21)
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n/an/a 3.30n/an/an/an/an/an/a



AbbVie Inc

Curated by ChEMBL


Assay Description
Inhibition of G9a (unknown origin) using biotinylated-histone H3(1-21) peptide as substrate after 3 hrs by AlphaLISA assay


ACS Med Chem Lett 5: 205-9 (2014)


Article DOI: 10.1021/ml400496h
BindingDB Entry DOI: 10.7270/Q2FT8NJ0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Spindlin-1


(Homo sapiens)
BDBM50446376
PNG
(CHEMBL3109630)
Show SMILES COc1cc2c(cc1OCCCN1CCCC1)N=C(N)C21CCC1
Show InChI InChI=1S/C19H27N3O2/c1-23-16-12-14-15(21-18(20)19(14)6-4-7-19)13-17(16)24-11-5-10-22-8-2-3-9-22/h12-13H,2-11H2,1H3,(H2,20,21)
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n/an/a 1.50E+3n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Displacement of trimethylated biotinylated histone H3 peptide from recombinant human His-tagged SPIN1 (26 to 262 residues) expressed in Escherichia c...


J Med Chem 62: 9008-9025 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00562
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Spindlin-1


(Homo sapiens)
BDBM50446376
PNG
(CHEMBL3109630)
Show SMILES COc1cc2c(cc1OCCCN1CCCC1)N=C(N)C21CCC1
Show InChI InChI=1S/C19H27N3O2/c1-23-16-12-14-15(21-18(20)19(14)6-4-7-19)13-17(16)24-11-5-10-22-8-2-3-9-22/h12-13H,2-11H2,1H3,(H2,20,21)
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n/an/an/a 393n/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human His-tagged SPIN1 (26 to 262 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constan...


J Med Chem 62: 9008-9025 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00562
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Spindlin-1


(Homo sapiens)
BDBM50446376
PNG
(CHEMBL3109630)
Show SMILES COc1cc2c(cc1OCCCN1CCCC1)N=C(N)C21CCC1
Show InChI InChI=1S/C19H27N3O2/c1-23-16-12-14-15(21-18(20)19(14)6-4-7-19)13-17(16)24-11-5-10-22-8-2-3-9-22/h12-13H,2-11H2,1H3,(H2,20,21)
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n/an/a 186n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human His-tagged SPIN1 (49 to 262 residues) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by AlphaLI...


J Med Chem 62: 9008-9025 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00562
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Spindlin-1


(Homo sapiens)
BDBM50446376
PNG
(CHEMBL3109630)
Show SMILES COc1cc2c(cc1OCCCN1CCCC1)N=C(N)C21CCC1
Show InChI InChI=1S/C19H27N3O2/c1-23-16-12-14-15(21-18(20)19(14)6-4-7-19)13-17(16)24-11-5-10-22-8-2-3-9-22/h12-13H,2-11H2,1H3,(H2,20,21)
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n/an/an/a 180n/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human His-tagged SPIN1 (49 to 262 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constan...


J Med Chem 62: 9008-9025 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00562
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone-lysine N-methyltransferase EHMT1/EHMT2


(Homo sapiens (Human))
BDBM50446376
PNG
(CHEMBL3109630)
Show SMILES COc1cc2c(cc1OCCCN1CCCC1)N=C(N)C21CCC1
Show InChI InChI=1S/C19H27N3O2/c1-23-16-12-14-15(21-18(20)19(14)6-4-7-19)13-17(16)24-11-5-10-22-8-2-3-9-22/h12-13H,2-11H2,1H3,(H2,20,21)
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n/an/a 11n/an/an/an/an/an/a



Mercachem BV

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST tagged human recombinant EHMT1 (794 to 1294 residues) expressed in baculovirus infected Sf9 insect cells assessed as red...


Bioorg Med Chem Lett 29: 2516-2524 (2019)


Article DOI: 10.1016/j.bmcl.2019.06.012
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT1/EHMT2


(Homo sapiens (Human))
BDBM50446376
PNG
(CHEMBL3109630)
Show SMILES COc1cc2c(cc1OCCCN1CCCC1)N=C(N)C21CCC1
Show InChI InChI=1S/C19H27N3O2/c1-23-16-12-14-15(21-18(20)19(14)6-4-7-19)13-17(16)24-11-5-10-22-8-2-3-9-22/h12-13H,2-11H2,1H3,(H2,20,21)
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n/an/a 13n/an/an/an/an/an/a



Mercachem BV

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST tagged human recombinant EHMT2 (785 to 1210 residues) expressed in baculovirus infected Sf9 insect cells assessed as red...


Bioorg Med Chem Lett 29: 2516-2524 (2019)


Article DOI: 10.1016/j.bmcl.2019.06.012
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Spindlin-1


(Homo sapiens)
BDBM50446376
PNG
(CHEMBL3109630)
Show SMILES COc1cc2c(cc1OCCCN1CCCC1)N=C(N)C21CCC1
Show InChI InChI=1S/C19H27N3O2/c1-23-16-12-14-15(21-18(20)19(14)6-4-7-19)13-17(16)24-11-5-10-22-8-2-3-9-22/h12-13H,2-11H2,1H3,(H2,20,21)
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n/an/a 72n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of biotin-H3(1-23)K4me3 binding to recombinant human C-terminal His6-tagged SPIN1 (49 to 262 residues) expressed in Escherichia coli BL21 ...


J Med Chem 62: 8996-9007 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00522
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone-lysine N-methyltransferase EHMT1/EHMT2


(Homo sapiens (Human))
BDBM50446376
PNG
(CHEMBL3109630)
Show SMILES COc1cc2c(cc1OCCCN1CCCC1)N=C(N)C21CCC1
Show InChI InChI=1S/C19H27N3O2/c1-23-16-12-14-15(21-18(20)19(14)6-4-7-19)13-17(16)24-11-5-10-22-8-2-3-9-22/h12-13H,2-11H2,1H3,(H2,20,21)
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n/an/a 3n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of G9a (unknown origin)


J Med Chem 62: 8996-9007 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00522
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Spindlin-1


(Homo sapiens)
BDBM50446376
PNG
(CHEMBL3109630)
Show SMILES COc1cc2c(cc1OCCCN1CCCC1)N=C(N)C21CCC1
Show InChI InChI=1S/C19H27N3O2/c1-23-16-12-14-15(21-18(20)19(14)6-4-7-19)13-17(16)24-11-5-10-22-8-2-3-9-22/h12-13H,2-11H2,1H3,(H2,20,21)
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n/an/an/a 110n/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of H3(1-12)K4me3 binding to recombinant human C-terminal His6-tagged SPIN1 (49 to 262 residues) expressed in Escherichia coli BL21 (DE3) c...


J Med Chem 62: 8996-9007 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00522
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein G9a (G9a)


(Homo sapiens (Human))
BDBM50446376
PNG
(CHEMBL3109630)
Show SMILES COc1cc2c(cc1OCCCN1CCCC1)N=C(N)C21CCC1
Show InChI InChI=1S/C19H27N3O2/c1-23-16-12-14-15(21-18(20)19(14)6-4-7-19)13-17(16)24-11-5-10-22-8-2-3-9-22/h12-13H,2-11H2,1H3,(H2,20,21)
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n/an/a 3.30n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of G9a (unknown origin)


Bioorg Med Chem 24: 6102-6108 (2016)


Article DOI: 10.1016/j.bmc.2016.09.071
BindingDB Entry DOI: 10.7270/Q29C70D7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)