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BDBM92787 WAG-003

SMILES: CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC[N+](C)(C)C)c(I)c1

InChI Key: InChIKey=CPUKLBDTNMMBMC-UHFFFAOYSA-N

Data: 6 IC50

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 6 hits for monomerid = 92787   
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
Lysine-specific demethylase 5A


(Homo sapiens (Human))
BDBM92787
PNG
(WAG-003)
Show SMILES CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC[N+](C)(C)C)c(I)c1
Show InChI InChI=1S/C24H28I2NO3/c1-5-6-10-21-22(17-9-7-8-11-20(17)30-21)23(28)16-14-18(25)24(19(26)15-16)29-13-12-27(2,3)4/h7-9,11,14-15H,5-6,10,12-13H2,1-4H3/q+1
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PC sid
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Article
PubMed
n/an/a 3.00E+4n/an/an/an/an/an/a



University of Wisconsin



Assay Description
IC50 values of aminodarone analogues using JARID1A PHD3.


Biochemistry 51: 8293-306 (2012)


Article DOI: 10.1021/bi3009278
BindingDB Entry DOI: 10.7270/Q2028Q4T
More data for this
Ligand-Target Pair
Lysine-specific demethylase 7A/7B


(Homo sapiens (Human))
BDBM92787
PNG
(WAG-003)
Show SMILES CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC[N+](C)(C)C)c(I)c1
Show InChI InChI=1S/C24H28I2NO3/c1-5-6-10-21-22(17-9-7-8-11-20(17)30-21)23(28)16-14-18(25)24(19(26)15-16)29-13-12-27(2,3)4/h7-9,11,14-15H,5-6,10,12-13H2,1-4H3/q+1
PDB

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PC cid
PC sid
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PubMed
n/an/a 3.07E+5n/an/an/an/an/an/a



Department of Chemistry, University of Oxford, Mansfield Road, Oxford OX1 3TA, United Kingdom; Radcliffe Department of Medicine, Division of Cardiovascular Medicine, University of Oxford, The Wellcom

Curated by ChEMBL


Assay Description
Displacement of C-terminally biotinylated-H3K4me3 (1 to 21 residues) peptide from KDM7B (PHD) (unknown origin) preincubated for 15 mins followed by p...


Bioorg Med Chem 26: 2984-2991 (2018)

More data for this
Ligand-Target Pair
Lysine-specific demethylase PHF2


(Homo sapiens)
BDBM92787
PNG
(WAG-003)
Show SMILES CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC[N+](C)(C)C)c(I)c1
Show InChI InChI=1S/C24H28I2NO3/c1-5-6-10-21-22(17-9-7-8-11-20(17)30-21)23(28)16-14-18(25)24(19(26)15-16)29-13-12-27(2,3)4/h7-9,11,14-15H,5-6,10,12-13H2,1-4H3/q+1
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 9.76E+5n/an/an/an/an/an/a



Department of Chemistry, University of Oxford, Mansfield Road, Oxford OX1 3TA, United Kingdom; Radcliffe Department of Medicine, Division of Cardiovascular Medicine, University of Oxford, The Wellcom

Curated by ChEMBL


Assay Description
Displacement of C-terminally biotinylated-H3K4me3 (1 to 21 residues) peptide from KDM7C (PHD) (unknown origin) preincubated for 15 mins followed by p...


Bioorg Med Chem 26: 2984-2991 (2018)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 7


(Homo sapiens (Human))
BDBM92787
PNG
(WAG-003)
Show SMILES CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC[N+](C)(C)C)c(I)c1
Show InChI InChI=1S/C24H28I2NO3/c1-5-6-10-21-22(17-9-7-8-11-20(17)30-21)23(28)16-14-18(25)24(19(26)15-16)29-13-12-27(2,3)4/h7-9,11,14-15H,5-6,10,12-13H2,1-4H3/q+1
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n/an/a 2.23E+6n/an/an/an/an/an/a



Department of Chemistry, University of Oxford, Mansfield Road, Oxford OX1 3TA, United Kingdom; Radcliffe Department of Medicine, Division of Cardiovascular Medicine, University of Oxford, The Wellcom

Curated by ChEMBL


Assay Description
Displacement of C-terminally biotinylated-H3K4me3 (1 to 21 residues) peptide from KDM7A (PHD-JmjC) (unknown origin) preincubated for 15 mins followed...


Bioorg Med Chem 26: 2984-2991 (2018)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 5A/5B


(Homo sapiens (Human))
BDBM92787
PNG
(WAG-003)
Show SMILES CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC[N+](C)(C)C)c(I)c1
Show InChI InChI=1S/C24H28I2NO3/c1-5-6-10-21-22(17-9-7-8-11-20(17)30-21)23(28)16-14-18(25)24(19(26)15-16)29-13-12-27(2,3)4/h7-9,11,14-15H,5-6,10,12-13H2,1-4H3/q+1
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PubMed
n/an/a 3.00E+4n/an/an/an/an/an/a



Department of Chemistry, University of Oxford, Mansfield Road, Oxford OX1 3TA, United Kingdom; Radcliffe Department of Medicine, Division of Cardiovascular Medicine, University of Oxford, The Wellcom

Curated by ChEMBL


Assay Description
Displacement of H3K4me3 binding to Halo-tagged GST-fused KDM5A PHD3 domain (unknown origin) expressed in Escherichia coli by HaloTag-based peptide di...


Bioorg Med Chem 26: 2984-2991 (2018)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 5A/5B


(Homo sapiens (Human))
BDBM92787
PNG
(WAG-003)
Show SMILES CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC[N+](C)(C)C)c(I)c1
Show InChI InChI=1S/C24H28I2NO3/c1-5-6-10-21-22(17-9-7-8-11-20(17)30-21)23(28)16-14-18(25)24(19(26)15-16)29-13-12-27(2,3)4/h7-9,11,14-15H,5-6,10,12-13H2,1-4H3/q+1
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PubMed
n/an/a 1.66E+6n/an/an/an/an/an/a



Department of Chemistry, University of Oxford, Mansfield Road, Oxford OX1 3TA, United Kingdom; Radcliffe Department of Medicine, Division of Cardiovascular Medicine, University of Oxford, The Wellcom

Curated by ChEMBL


Assay Description
Displacement of C-terminally biotinylated-H3K4me3 (1 to 21 residues) peptide from recombinant His6-tagged human KDM5A (PHD3) (1542 to 1660 residues) ...


Bioorg Med Chem 26: 2984-2991 (2018)

More data for this
Ligand-Target Pair