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BDBM50452551 CHEMBL4209110

SMILES: CC(C)OC(=O)N[C@@H]1C[C@H](C)N(C(C)=O)c2ccc(cc12)-c1ccco1

InChI Key: InChIKey=OZBRAEGGHPSXJE-SUMWQHHRSA-N

Data: 2 IC50  4 Kd  1 EC50

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 = 50452551   
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
Bromodomain-containing protein 2


(Homo sapiens (Human))
BDBM50452551
PNG
(CHEMBL4209110)
Show SMILES CC(C)OC(=O)N[C@@H]1C[C@H](C)N(C(C)=O)c2ccc(cc12)-c1ccco1
Show InChI InChI=1S/C20H24N2O4/c1-12(2)26-20(24)21-17-10-13(3)22(14(4)23)18-8-7-15(11-16(17)18)19-6-5-9-25-19/h5-9,11-13,17H,10H2,1-4H3,(H,21,24)/t13-,17+/m0/s1
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n/an/an/a 2.19E+3n/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Binding affinity to BRD2 bromodomain 1 (74 to 194 residues) (unknown origin) by ITC


Bioorg Med Chem 26: 25-36 (2018)


Article DOI: 10.1016/j.bmc.2017.10.042
BindingDB Entry DOI: 10.7270/Q2B56NB2
More data for this
Ligand-Target Pair
Bromodomain-containing protein 2


(Homo sapiens (Human))
BDBM50452551
PNG
(CHEMBL4209110)
Show SMILES CC(C)OC(=O)N[C@@H]1C[C@H](C)N(C(C)=O)c2ccc(cc12)-c1ccco1
Show InChI InChI=1S/C20H24N2O4/c1-12(2)26-20(24)21-17-10-13(3)22(14(4)23)18-8-7-15(11-16(17)18)19-6-5-9-25-19/h5-9,11-13,17H,10H2,1-4H3,(H,21,24)/t13-,17+/m0/s1
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n/an/an/a 47n/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Binding affinity to His-tagged BRD2 bromodomain 2 (unknown origin) by SPR assay


Bioorg Med Chem 26: 25-36 (2018)


Article DOI: 10.1016/j.bmc.2017.10.042
BindingDB Entry DOI: 10.7270/Q2B56NB2
More data for this
Ligand-Target Pair
Bromodomain-containing protein 2


(Homo sapiens (Human))
BDBM50452551
PNG
(CHEMBL4209110)
Show SMILES CC(C)OC(=O)N[C@@H]1C[C@H](C)N(C(C)=O)c2ccc(cc12)-c1ccco1
Show InChI InChI=1S/C20H24N2O4/c1-12(2)26-20(24)21-17-10-13(3)22(14(4)23)18-8-7-15(11-16(17)18)19-6-5-9-25-19/h5-9,11-13,17H,10H2,1-4H3,(H,21,24)/t13-,17+/m0/s1
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n/an/a 610n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BRD2 bromodomain 2 (342 to 460 residues) using biotin labeled peptide substrate preincubated for 15 mins followed by ...


Bioorg Med Chem 26: 25-36 (2018)


Article DOI: 10.1016/j.bmc.2017.10.042
BindingDB Entry DOI: 10.7270/Q2B56NB2
More data for this
Ligand-Target Pair
Bromodomain-containing protein 2


(Homo sapiens (Human))
BDBM50452551
PNG
(CHEMBL4209110)
Show SMILES CC(C)OC(=O)N[C@@H]1C[C@H](C)N(C(C)=O)c2ccc(cc12)-c1ccco1
Show InChI InChI=1S/C20H24N2O4/c1-12(2)26-20(24)21-17-10-13(3)22(14(4)23)18-8-7-15(11-16(17)18)19-6-5-9-25-19/h5-9,11-13,17H,10H2,1-4H3,(H,21,24)/t13-,17+/m0/s1
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n/an/an/an/a 480n/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of BRD2 in human HD-MB03 cells assessed as reduction in c-Myc protein expression after 72 hrs by Hoechst 33342 staining based immunofluore...


Bioorg Med Chem 26: 25-36 (2018)


Article DOI: 10.1016/j.bmc.2017.10.042
BindingDB Entry DOI: 10.7270/Q2B56NB2
More data for this
Ligand-Target Pair
Bromodomain-containing protein 2


(Homo sapiens (Human))
BDBM50452551
PNG
(CHEMBL4209110)
Show SMILES CC(C)OC(=O)N[C@@H]1C[C@H](C)N(C(C)=O)c2ccc(cc12)-c1ccco1
Show InChI InChI=1S/C20H24N2O4/c1-12(2)26-20(24)21-17-10-13(3)22(14(4)23)18-8-7-15(11-16(17)18)19-6-5-9-25-19/h5-9,11-13,17H,10H2,1-4H3,(H,21,24)/t13-,17+/m0/s1
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n/an/an/a 80n/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Binding affinity to His-tagged BRD2 bromodomain 1 (unknown origin) by SPR assay


Bioorg Med Chem 26: 25-36 (2018)


Article DOI: 10.1016/j.bmc.2017.10.042
BindingDB Entry DOI: 10.7270/Q2B56NB2
More data for this
Ligand-Target Pair
Bromodomain-containing protein 2


(Homo sapiens (Human))
BDBM50452551
PNG
(CHEMBL4209110)
Show SMILES CC(C)OC(=O)N[C@@H]1C[C@H](C)N(C(C)=O)c2ccc(cc12)-c1ccco1
Show InChI InChI=1S/C20H24N2O4/c1-12(2)26-20(24)21-17-10-13(3)22(14(4)23)18-8-7-15(11-16(17)18)19-6-5-9-25-19/h5-9,11-13,17H,10H2,1-4H3,(H,21,24)/t13-,17+/m0/s1
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n/an/an/a 280n/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Binding affinity to BRD2 bromodomain 2 (348 to 455 residues) (unknown origin) by ITC


Bioorg Med Chem 26: 25-36 (2018)


Article DOI: 10.1016/j.bmc.2017.10.042
BindingDB Entry DOI: 10.7270/Q2B56NB2
More data for this
Ligand-Target Pair
Bromodomain-containing protein 2


(Homo sapiens (Human))
BDBM50452551
PNG
(CHEMBL4209110)
Show SMILES CC(C)OC(=O)N[C@@H]1C[C@H](C)N(C(C)=O)c2ccc(cc12)-c1ccco1
Show InChI InChI=1S/C20H24N2O4/c1-12(2)26-20(24)21-17-10-13(3)22(14(4)23)18-8-7-15(11-16(17)18)19-6-5-9-25-19/h5-9,11-13,17H,10H2,1-4H3,(H,21,24)/t13-,17+/m0/s1
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n/an/a 2.02E+3n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BRD2 bromodomain 1 (49 to 170 residues) using biotin labeled peptide substrate preincubated for 15 mins followed by s...


Bioorg Med Chem 26: 25-36 (2018)


Article DOI: 10.1016/j.bmc.2017.10.042
BindingDB Entry DOI: 10.7270/Q2B56NB2
More data for this
Ligand-Target Pair