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BDBM50366289 CHEMBL4163317

SMILES: CN1CCN(Cc2cn(CC(=O)N3CCOCC3)c3cc(NC(=S)NCCc4c[nH]c5ccccc45)ccc23)CC1

InChI Key: InChIKey=KSDJEFBPBCSCLA-UHFFFAOYSA-N

Data: 1 IC50  2 Kd

PDB links: 1 PDB ID matches this monomer.

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50366289   
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
BCoR-BCL6


(Homo sapiens)
BDBM50366289
PNG
(CHEMBL4163317)
Show SMILES CN1CCN(Cc2cn(CC(=O)N3CCOCC3)c3cc(NC(=S)NCCc4c[nH]c5ccccc45)ccc23)CC1
Show InChI InChI=1S/C31H39N7O2S/c1-35-10-12-36(13-11-35)20-24-21-38(22-30(39)37-14-16-40-17-15-37)29-18-25(6-7-27(24)29)34-31(41)32-9-8-23-19-33-28-5-3-2-4-26(23)28/h2-7,18-19,21,33H,8-17,20,22H2,1H3,(H2,32,34,41)
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PC cid
PC sid
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Article
PubMed
n/an/an/a 4.40E+4n/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity to isotopically labeled and N-terminal thioredoxin-His6 tag with N-terminal thrombin-cleavage site containing recombinant BCL6 BTB d...


J Med Chem 61: 7573-7588 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00040
BindingDB Entry DOI: 10.7270/Q27M0BGD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
BCoR-BCL6


(Homo sapiens)
BDBM50366289
PNG
(CHEMBL4163317)
Show SMILES CN1CCN(Cc2cn(CC(=O)N3CCOCC3)c3cc(NC(=S)NCCc4c[nH]c5ccccc45)ccc23)CC1
Show InChI InChI=1S/C31H39N7O2S/c1-35-10-12-36(13-11-35)20-24-21-38(22-30(39)37-14-16-40-17-15-37)29-18-25(6-7-27(24)29)34-31(41)32-9-8-23-19-33-28-5-3-2-4-26(23)28/h2-7,18-19,21,33H,8-17,20,22H2,1H3,(H2,32,34,41)
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Article
PubMed
n/an/a 2.70E+4n/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal thioredoxin-His6 tag with N-terminal thrombin-cleavage site containing recombinant BCL6 BTB domain C8Q/C67R/C84N/E99V ...


J Med Chem 61: 7573-7588 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00040
BindingDB Entry DOI: 10.7270/Q27M0BGD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
BCoR-BCL6


(Homo sapiens)
BDBM50366289
PNG
(CHEMBL4163317)
Show SMILES CN1CCN(Cc2cn(CC(=O)N3CCOCC3)c3cc(NC(=S)NCCc4c[nH]c5ccccc45)ccc23)CC1
Show InChI InChI=1S/C31H39N7O2S/c1-35-10-12-36(13-11-35)20-24-21-38(22-30(39)37-14-16-40-17-15-37)29-18-25(6-7-27(24)29)34-31(41)32-9-8-23-19-33-28-5-3-2-4-26(23)28/h2-7,18-19,21,33H,8-17,20,22H2,1H3,(H2,32,34,41)
PDB

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CHEBI
PC cid
PC sid
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PDB
Article
PubMed
n/an/an/a 3.60E+4n/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal thioredoxin-His6 tag with N-terminal thrombin-cleavage site containing recombinant BCL6 BTB domain C8Q/C67R/C84N/E99V ...


J Med Chem 61: 7573-7588 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00040
BindingDB Entry DOI: 10.7270/Q27M0BGD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)