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BDBM50239363 CHEMBL4094351

SMILES: [H][C@]12C[C@@H](CO)N(C1)c1cc(Nc3cc4CCC(=O)Nc4c(OC\C=C\CO2)c3)n2ncc(C#N)c2n1

InChI Key: InChIKey=SABLEOBBNNRHAD-WNJMFGOSSA-N

Data: 3 IC50  1 Kd

PDB links: 2 PDB IDs match this monomer.

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 4 hits for monomerid = 50239363   
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
Zinc finger and BTB domain-containing protein 16


(Homo sapiens)
BDBM50239363
PNG
(CHEMBL4094351)
Show SMILES OC[C@@H]1C[C@H]2CN1c1cc(Nc3cc4CCC(=O)Nc4c(OC\C=C\CO2)c3)n2ncc(C#N)c2n1
Show InChI InChI=1S/C25H25N7O4/c26-11-16-12-27-32-22-10-21(29-25(16)32)31-13-19(9-18(31)14-33)35-5-1-2-6-36-20-8-17(28-22)7-15-3-4-23(34)30-24(15)20/h1-2,7-8,10,12,18-19,28,33H,3-6,9,13-14H2,(H,30,34)/b2-1+/t18-,19-/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of GAL4 DNA binding domain fused PLZF BTB domain (unknown origin) expressed in HEK 293T/17 cells after 24 hrs by Bright-Glo luciferase cel...


J Med Chem 60: 4386-4402 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00359
BindingDB Entry DOI: 10.7270/Q2ZW1P1C
More data for this
Ligand-Target Pair
BCoR-BCL6


(Homo sapiens)
BDBM50239363
PNG
(CHEMBL4094351)
Show SMILES OC[C@@H]1C[C@H]2CN1c1cc(Nc3cc4CCC(=O)Nc4c(OC\C=C\CO2)c3)n2ncc(C#N)c2n1
Show InChI InChI=1S/C25H25N7O4/c26-11-16-12-27-32-22-10-21(29-25(16)32)31-13-19(9-18(31)14-33)35-5-1-2-6-36-20-8-17(28-22)7-15-3-4-23(34)30-24(15)20/h1-2,7-8,10,12,18-19,28,33H,3-6,9,13-14H2,(H,30,34)/b2-1+/t18-,19-/m0/s1
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n/an/a 2.90n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Bcl6 (unknown origin) by TR-FRET assay


J Med Chem 62: 9418-9437 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00716
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50239363
PNG
(CHEMBL4094351)
Show SMILES OC[C@@H]1C[C@H]2CN1c1cc(Nc3cc4CCC(=O)Nc4c(OC\C=C\CO2)c3)n2ncc(C#N)c2n1
Show InChI InChI=1S/C25H25N7O4/c26-11-16-12-27-32-22-10-21(29-25(16)32)31-13-19(9-18(31)14-33)35-5-1-2-6-36-20-8-17(28-22)7-15-3-4-23(34)30-24(15)20/h1-2,7-8,10,12,18-19,28,33H,3-6,9,13-14H2,(H,30,34)/b2-1+/t18-,19-/m0/s1
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KEGG

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n/an/an/a 6.5n/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to Mcl1 (unknown origin) by SPR assay


J Med Chem 62: 9418-9437 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00716
More data for this
Ligand-Target Pair
BCoR-BCL6


(Homo sapiens)
BDBM50239363
PNG
(CHEMBL4094351)
Show SMILES OC[C@@H]1C[C@H]2CN1c1cc(Nc3cc4CCC(=O)Nc4c(OC\C=C\CO2)c3)n2ncc(C#N)c2n1
Show InChI InChI=1S/C25H25N7O4/c26-11-16-12-27-32-22-10-21(29-25(16)32)31-13-19(9-18(31)14-33)35-5-1-2-6-36-20-8-17(28-22)7-15-3-4-23(34)30-24(15)20/h1-2,7-8,10,12,18-19,28,33H,3-6,9,13-14H2,(H,30,34)/b2-1+/t18-,19-/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of GAL4 DNA binding domain fused BCL6 BTB domain (unknown origin) expressed in HEK 293T/17 cells after 24 hrs by Bright-Glo luciferase cel...


J Med Chem 60: 4386-4402 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00359
BindingDB Entry DOI: 10.7270/Q2ZW1P1C
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)