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Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with Target = 'Bromodomain-containing protein 4' and Ligand = 'BDBM205429'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM205429
PNG
( (R)-JQ1 (3) | US10407441, Compound (R)-JQ1 | US10...)
Show SMILES Cc1nnc2[C@@H](CC(=O)OC(C)(C)C)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1 |r,c:14|
Show InChI InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/t17-/m1/s1
PDB

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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 33n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human His-tagged BRD4 bromodomain2 expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells using H4K5acK8acK12acK16ac as substrate prei...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00960
BindingDB Entry DOI: 10.7270/Q29W0K46
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM205429
PNG
( (R)-JQ1 (3) | US10407441, Compound (R)-JQ1 | US10...)
Show SMILES Cc1nnc2[C@@H](CC(=O)OC(C)(C)C)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1 |r,c:14|
Show InChI InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/t17-/m1/s1
PDB

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UniProtKB/SwissProt

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MCE
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 77n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human His-tagged BRD4 bromodomain1 expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells using H4K5acK8acK12acK16ac as substrate prei...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00960
BindingDB Entry DOI: 10.7270/Q29W0K46
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM205429
PNG
( (R)-JQ1 (3) | US10407441, Compound (R)-JQ1 | US10...)
Show SMILES Cc1nnc2[C@@H](CC(=O)OC(C)(C)C)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1 |r,c:14|
Show InChI InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/t17-/m1/s1
PDB

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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
US Patent
n/an/a 550n/an/an/an/an/an/a


TBA

Assay Description
Table 4-2: The inhibitory action of the compound of the present invention on the binding of BRD4 protein and a ligand thereof (acetylated histone H4)...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2MW2N0S
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM205429
PNG
( (R)-JQ1 (3) | US10407441, Compound (R)-JQ1 | US10...)
Show SMILES Cc1nnc2[C@@H](CC(=O)OC(C)(C)C)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1 |r,c:14|
Show InChI InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/t17-/m1/s1
PDB

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PC cid
PC sid
UniChem
US Patent
n/an/a 7.40E+3n/an/an/an/an/an/a


TBA

Assay Description
Table 4-1: The inhibitory action of the compound of the present invention on the binding of BRD4 protein and a ligand thereof was evaluated by the ti...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2MW2N0S
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM205429
PNG
( (R)-JQ1 (3) | US10407441, Compound (R)-JQ1 | US10...)
Show SMILES Cc1nnc2[C@@H](CC(=O)OC(C)(C)C)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1 |r,c:14|
Show InChI InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/t17-/m1/s1
PDB

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MCE
PC cid
PC sid
UniChem
US Patent
n/an/a 8.35E+6n/an/an/an/a7.425



DANA-FARBER CANCER INSTITUTE, INC.

US Patent


Assay Description
BRD4(1): Assays were performed as described previously with minor modifications from the manufacturer's protocol (PerkinElmer, USA). All reagents wer...


US Patent US9320741 (2016)


BindingDB Entry DOI: 10.7270/Q2KP811P
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM205429
PNG
( (R)-JQ1 (3) | US10407441, Compound (R)-JQ1 | US10...)
Show SMILES Cc1nnc2[C@@H](CC(=O)OC(C)(C)C)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1 |r,c:14|
Show InChI InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/t17-/m1/s1
PDB

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UniProtKB/SwissProt

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MCE
PC cid
PC sid
UniChem
US Patent
n/an/a 5.21E+7n/an/an/an/a7.425



DANA-FARBER CANCER INSTITUTE, INC.

US Patent


Assay Description
BRD4(2): Assays were performed as described previously with minor modifications from the manufacturer's protocol (PerkinElmer, USA). All reagents wer...


US Patent US9320741 (2016)


BindingDB Entry DOI: 10.7270/Q2KP811P
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM205429
PNG
( (R)-JQ1 (3) | US10407441, Compound (R)-JQ1 | US10...)
Show SMILES Cc1nnc2[C@@H](CC(=O)OC(C)(C)C)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1 |r,c:14|
Show InChI InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/t17-/m1/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
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MCE
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 49n/an/an/an/an/a



Boston University

Curated by ChEMBL


Assay Description
Inhibition of human BRD4 bromodomain1 expressed in BL21(DE3) cells by isothermal calorimetry


J Med Chem 62: 10005-10025 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01732
BindingDB Entry DOI: 10.7270/Q2ZG6WHW
More data for this
Ligand-Target Pair