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Compile Data Set for Download or QSAR

Found 390 hits with Last Name = 'mirguet' and Initial = 'o'   
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 3


(Homo sapiens (Human))
BDBM50028142
PNG
(CHEMBL2177300)
Show SMILES C[C@H]1C[C@@H](Nc2ccc(Cl)cc2)c2cc(ccc2N1C(C)=O)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C25H23ClN2O3/c1-15-13-23(27-21-10-8-20(26)9-11-21)22-14-19(7-12-24(22)28(15)16(2)29)17-3-5-18(6-4-17)25(30)31/h3-12,14-15,23,27H,13H2,1-2H3,(H,30,31)/t15-,23+/m0/s1
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n/an/a 0.251n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Binding affinity to full-length BRD4 short isoform (unknown origin) by BROMOscan assay


J Med Chem 57: 8111-31 (2014)


Article DOI: 10.1021/jm5010539
BindingDB Entry DOI: 10.7270/Q23R0VGR
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50028142
PNG
(CHEMBL2177300)
Show SMILES C[C@H]1C[C@@H](Nc2ccc(Cl)cc2)c2cc(ccc2N1C(C)=O)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C25H23ClN2O3/c1-15-13-23(27-21-10-8-20(26)9-11-21)22-14-19(7-12-24(22)28(15)16(2)29)17-3-5-18(6-4-17)25(30)31/h3-12,14-15,23,27H,13H2,1-2H3,(H,30,31)/t15-,23+/m0/s1
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n/an/a 0.398n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human BRD4 bromodomain 1 by BROMOscan assay


J Med Chem 57: 8111-31 (2014)


Article DOI: 10.1021/jm5010539
BindingDB Entry DOI: 10.7270/Q23R0VGR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50028142
PNG
(CHEMBL2177300)
Show SMILES C[C@H]1C[C@@H](Nc2ccc(Cl)cc2)c2cc(ccc2N1C(C)=O)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C25H23ClN2O3/c1-15-13-23(27-21-10-8-20(26)9-11-21)22-14-19(7-12-24(22)28(15)16(2)29)17-3-5-18(6-4-17)25(30)31/h3-12,14-15,23,27H,13H2,1-2H3,(H,30,31)/t15-,23+/m0/s1
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n/an/a 0.398n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human BRD4 bromodomain 1/2 by BROMOscan assay


J Med Chem 57: 8111-31 (2014)


Article DOI: 10.1021/jm5010539
BindingDB Entry DOI: 10.7270/Q23R0VGR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 3


(Homo sapiens (Human))
BDBM50028142
PNG
(CHEMBL2177300)
Show SMILES C[C@H]1C[C@@H](Nc2ccc(Cl)cc2)c2cc(ccc2N1C(C)=O)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C25H23ClN2O3/c1-15-13-23(27-21-10-8-20(26)9-11-21)22-14-19(7-12-24(22)28(15)16(2)29)17-3-5-18(6-4-17)25(30)31/h3-12,14-15,23,27H,13H2,1-2H3,(H,30,31)/t15-,23+/m0/s1
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n/an/a 0.631n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human BRD3 bromodomain 1 by BROMOscan assay


J Med Chem 57: 8111-31 (2014)


Article DOI: 10.1021/jm5010539
BindingDB Entry DOI: 10.7270/Q23R0VGR
More data for this
Ligand-Target Pair
Bromodomain and PHD finger-containing protein 3


(Homo sapiens (Human))
BDBM50028142
PNG
(CHEMBL2177300)
Show SMILES C[C@H]1C[C@@H](Nc2ccc(Cl)cc2)c2cc(ccc2N1C(C)=O)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C25H23ClN2O3/c1-15-13-23(27-21-10-8-20(26)9-11-21)22-14-19(7-12-24(22)28(15)16(2)29)17-3-5-18(6-4-17)25(30)31/h3-12,14-15,23,27H,13H2,1-2H3,(H,30,31)/t15-,23+/m0/s1
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n/an/a<1n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human BRPF3 by BROMOscan assay


J Med Chem 57: 8111-31 (2014)


Article DOI: 10.1021/jm5010539
BindingDB Entry DOI: 10.7270/Q23R0VGR
More data for this
Ligand-Target Pair
Bromodomain-containing protein 7


(Homo sapiens (Human))
BDBM50028142
PNG
(CHEMBL2177300)
Show SMILES C[C@H]1C[C@@H](Nc2ccc(Cl)cc2)c2cc(ccc2N1C(C)=O)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C25H23ClN2O3/c1-15-13-23(27-21-10-8-20(26)9-11-21)22-14-19(7-12-24(22)28(15)16(2)29)17-3-5-18(6-4-17)25(30)31/h3-12,14-15,23,27H,13H2,1-2H3,(H,30,31)/t15-,23+/m0/s1
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n/an/a<1.30n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human BRD7 by BROMOscan assay


J Med Chem 57: 8111-31 (2014)


Article DOI: 10.1021/jm5010539
BindingDB Entry DOI: 10.7270/Q23R0VGR
More data for this
Ligand-Target Pair
Bromodomain-containing protein 3


(Homo sapiens (Human))
BDBM50028142
PNG
(CHEMBL2177300)
Show SMILES C[C@H]1C[C@@H](Nc2ccc(Cl)cc2)c2cc(ccc2N1C(C)=O)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C25H23ClN2O3/c1-15-13-23(27-21-10-8-20(26)9-11-21)22-14-19(7-12-24(22)28(15)16(2)29)17-3-5-18(6-4-17)25(30)31/h3-12,14-15,23,27H,13H2,1-2H3,(H,30,31)/t15-,23+/m0/s1
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n/an/a 2n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human BRD3 bromodomain 2 by BROMOscan assay


J Med Chem 57: 8111-31 (2014)


Article DOI: 10.1021/jm5010539
BindingDB Entry DOI: 10.7270/Q23R0VGR
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50028142
PNG
(CHEMBL2177300)
Show SMILES C[C@H]1C[C@@H](Nc2ccc(Cl)cc2)c2cc(ccc2N1C(C)=O)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C25H23ClN2O3/c1-15-13-23(27-21-10-8-20(26)9-11-21)22-14-19(7-12-24(22)28(15)16(2)29)17-3-5-18(6-4-17)25(30)31/h3-12,14-15,23,27H,13H2,1-2H3,(H,30,31)/t15-,23+/m0/s1
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n/an/a 3.20n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human BRD4 bromodomain 2 by BROMOscan assay


J Med Chem 57: 8111-31 (2014)


Article DOI: 10.1021/jm5010539
BindingDB Entry DOI: 10.7270/Q23R0VGR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 2


(Homo sapiens (Human))
BDBM50028142
PNG
(CHEMBL2177300)
Show SMILES C[C@H]1C[C@@H](Nc2ccc(Cl)cc2)c2cc(ccc2N1C(C)=O)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C25H23ClN2O3/c1-15-13-23(27-21-10-8-20(26)9-11-21)22-14-19(7-12-24(22)28(15)16(2)29)17-3-5-18(6-4-17)25(30)31/h3-12,14-15,23,27H,13H2,1-2H3,(H,30,31)/t15-,23+/m0/s1
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n/an/a 3.20n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human BRD2 bromodomain 2 by BROMOscan assay


J Med Chem 57: 8111-31 (2014)


Article DOI: 10.1021/jm5010539
BindingDB Entry DOI: 10.7270/Q23R0VGR
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50237995
PNG
(CHEMBL4096688)
Show SMILES NC(CO)(CO)CO.OC(=O)CCn1c2cc(Cl)c(OC3CC3)cc2oc1=O
Show InChI InChI=1S/C13H12ClNO5.C4H11NO3/c14-8-5-9-11(6-10(8)19-7-1-2-7)20-13(18)15(9)4-3-12(16)17;5-4(1-6,2-7)3-8/h5-7H,1-4H2,(H,16,17);6-8H,1-3,5H2
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n/an/a 3.20n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Compound was tested for opioid receptor delta 1 agonism or antagonism in mouse vas deferens


Bioorg Med Chem Lett 27: 2023-2028 (2017)

More data for this
Ligand-Target Pair
Peregrin


(Homo sapiens (Human))
BDBM50028142
PNG
(CHEMBL2177300)
Show SMILES C[C@H]1C[C@@H](Nc2ccc(Cl)cc2)c2cc(ccc2N1C(C)=O)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C25H23ClN2O3/c1-15-13-23(27-21-10-8-20(26)9-11-21)22-14-19(7-12-24(22)28(15)16(2)29)17-3-5-18(6-4-17)25(30)31/h3-12,14-15,23,27H,13H2,1-2H3,(H,30,31)/t15-,23+/m0/s1
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n/an/a<4n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human BRPF1 by BROMOscan assay


J Med Chem 57: 8111-31 (2014)


Article DOI: 10.1021/jm5010539
BindingDB Entry DOI: 10.7270/Q23R0VGR
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50237991
PNG
(CHEMBL4071986)
Show SMILES NC(CO)(CO)CO.CCOc1cc2oc(=O)n(CCC(O)=O)c2cc1Cl
Show InChI InChI=1S/C12H12ClNO5.C4H11NO3/c1-2-18-9-6-10-8(5-7(9)13)14(12(17)19-10)4-3-11(15)16;5-4(1-6,2-7)3-8/h5-6H,2-4H2,1H3,(H,15,16);6-8H,1-3,5H2
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n/an/a 5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Compound was tested for binding affinity towards opioid receptor delta 1 by displacing [3H]DPDPE radioligand in rat brain P2 synaptosomes membranes.


Bioorg Med Chem Lett 27: 2023-2028 (2017)

More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50237998
PNG
(CHEMBL1881960)
Show SMILES Oc1nc2cc(Cl)c(Cl)cc2o1
Show InChI InChI=1S/C7H3Cl2NO2/c8-3-1-5-6(2-4(3)9)12-7(11)10-5/h1-2H,(H,10,11)
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n/an/a 6n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of from norepinephrine transporter of frozen rat caudate membranes


Bioorg Med Chem Lett 27: 2023-2028 (2017)

More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50237998
PNG
(CHEMBL1881960)
Show SMILES Oc1nc2cc(Cl)c(Cl)cc2o1
Show InChI InChI=1S/C7H3Cl2NO2/c8-3-1-5-6(2-4(3)9)12-7(11)10-5/h1-2H,(H,10,11)
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n/an/a 6.30n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Compound was tested for opioid receptor delta 1 agonism or antagonism in mouse vas deferens


Bioorg Med Chem Lett 27: 2023-2028 (2017)

More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50237994
PNG
(CHEMBL4082723)
Show SMILES NC(CO)(CO)CO.CCc1cc2oc(=O)n(CCC(O)=O)c2cc1Cl
Show InChI InChI=1S/C12H12ClNO4.C4H11NO3/c1-2-7-5-10-9(6-8(7)13)14(12(17)18-10)4-3-11(15)16;5-4(1-6,2-7)3-8/h5-6H,2-4H2,1H3,(H,15,16);6-8H,1-3,5H2
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n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Compound was tested for binding affinity towards opioid receptor delta 1 by displacing [3H]DPDPE radioligand in rat brain P2 synaptosomes membranes.


Bioorg Med Chem Lett 27: 2023-2028 (2017)

More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50237992
PNG
(CHEMBL4061355)
Show SMILES COc1cc2oc(=O)n(CCC(O)=O)c2cc1Cl
Show InChI InChI=1S/C11H10ClNO5/c1-17-8-5-9-7(4-6(8)12)13(11(16)18-9)3-2-10(14)15/h4-5H,2-3H2,1H3,(H,14,15)
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n/an/a 13n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of recombinant full-length human N-terminal GST tagged KMO expressed in baculovirus infected Sf9 insect cell membranes using L-kynurenine ...


Bioorg Med Chem Lett 27: 2023-2028 (2017)

More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50237999
PNG
(CHEMBL4064834)
Show SMILES NC(CO)(CO)CO.Cc1cc2oc(=O)[nH]c2cc1Cl
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n/an/a 13n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of recombinant full-length human N-terminal GST tagged KMO expressed in baculovirus infected Sf9 insect cell membranes using L-kynurenine ...


Bioorg Med Chem Lett 27: 2023-2028 (2017)

More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50238000
PNG
(CHEMBL4061977)
Show SMILES OC(=O)CCn1c2cc(Cl)ccc2oc1=O
Show InChI InChI=1S/C10H8ClNO4/c11-6-1-2-8-7(5-6)12(10(15)16-8)4-3-9(13)14/h1-2,5H,3-4H2,(H,13,14)
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n/an/a 13n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of from norepinephrine transporter of frozen rat caudate membranes


Bioorg Med Chem Lett 27: 2023-2028 (2017)

More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50365264
PNG
(CHEMBL1738926)
Show SMILES Cc1nnc2[C@H](NC(=O)OCc3ccccc3)N=C(c3ccccc3)c3ccccc3-n12
Show InChI InChI=1S/C25H21N5O2/c1-17-28-29-24-23(27-25(31)32-16-18-10-4-2-5-11-18)26-22(19-12-6-3-7-13-19)20-14-8-9-15-21(20)30(17)24/h2-15,23H,16H2,1H3,(H,27,31)/t23-/m0/s1
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n/an/a 15.5n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of tetra-acetylated H4 peptide from human Brd4 bromodomain BD12 after 1 hr by FRET analysis


J Med Chem 54: 3827-38 (2011)


Article DOI: 10.1021/jm200108t
BindingDB Entry DOI: 10.7270/Q2GB2541
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kynurenine 3-monooxygenase


(Rattus norvegicus)
BDBM50072083
PNG
(CHEMBL3407929)
Show SMILES OC(=O)[C@H]1C[C@@H]1C(=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C11H8Cl2O3/c12-8-2-1-5(3-9(8)13)10(14)6-4-7(6)11(15)16/h1-3,6-7H,4H2,(H,15,16)/t6-,7-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of KMO in rat brain homogenates using kynurenine as substrate measured after 5 to 30 mins


Bioorg Med Chem Lett 27: 2023-2028 (2017)

More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Rattus norvegicus)
BDBM50072083
PNG
(CHEMBL3407929)
Show SMILES OC(=O)[C@H]1C[C@@H]1C(=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C11H8Cl2O3/c12-8-2-1-5(3-9(8)13)10(14)6-4-7(6)11(15)16/h1-3,6-7H,4H2,(H,15,16)/t6-,7-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of KMO in rat brain homogenates using kynurenine as substrate measured after 5 to 30 mins


Bioorg Med Chem Lett 27: 2023-2028 (2017)

More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50238020
PNG
(CHEMBL4082172)
Show SMILES NC(CO)(CO)CO.OC(=O)CCc1noc2ccc(Cl)cc12
Show InChI InChI=1S/C10H8ClNO3.C4H11NO3/c11-6-1-3-9-7(5-6)8(12-15-9)2-4-10(13)14;5-4(1-6,2-7)3-8/h1,3,5H,2,4H2,(H,13,14);6-8H,1-3,5H2
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n/an/a 25n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of recombinant full-length human N-terminal GST tagged KMO expressed in baculovirus infected Sf9 insect cell membranes using L-kynurenine ...


Bioorg Med Chem Lett 27: 2023-2028 (2017)

More data for this
Ligand-Target Pair
Bromodomain-containing protein 3


(Homo sapiens (Human))
BDBM50365264
PNG
(CHEMBL1738926)
Show SMILES Cc1nnc2[C@H](NC(=O)OCc3ccccc3)N=C(c3ccccc3)c3ccccc3-n12
Show InChI InChI=1S/C25H21N5O2/c1-17-28-29-24-23(27-25(31)32-16-18-10-4-2-5-11-18)26-22(19-12-6-3-7-13-19)20-14-8-9-15-21(20)30(17)24/h2-15,23H,16H2,1H3,(H,27,31)/t23-/m0/s1
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n/an/a 28.4n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of tetra-acetylated H4 peptide from human Brd3 bromodomain BD12 after 1 hr by FRET analysis


J Med Chem 54: 3827-38 (2011)


Article DOI: 10.1021/jm200108t
BindingDB Entry DOI: 10.7270/Q2GB2541
More data for this
Ligand-Target Pair
Bromodomain-containing protein 2


(Homo sapiens (Human))
BDBM50365264
PNG
(CHEMBL1738926)
Show SMILES Cc1nnc2[C@H](NC(=O)OCc3ccccc3)N=C(c3ccccc3)c3ccccc3-n12
Show InChI InChI=1S/C25H21N5O2/c1-17-28-29-24-23(27-25(31)32-16-18-10-4-2-5-11-18)26-22(19-12-6-3-7-13-19)20-14-8-9-15-21(20)30(17)24/h2-15,23H,16H2,1H3,(H,27,31)/t23-/m0/s1
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n/an/a 29.9n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of tetra-acetylated H4 peptide from human Brd2 bromodomain BD12 after 1 hr by FRET analysis


J Med Chem 54: 3827-38 (2011)


Article DOI: 10.1021/jm200108t
BindingDB Entry DOI: 10.7270/Q2GB2541
More data for this
Ligand-Target Pair
Bromodomain-containing protein 2


(Homo sapiens (Human))
BDBM50365463
PNG
(CHEMBL1232461)
Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12
Show InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
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n/an/a 32.5n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of tetra-acetylated H4 peptide from human Brd2 bromodomain BD12 after 1 hr by FRET analysis


J Med Chem 54: 3827-38 (2011)


Article DOI: 10.1021/jm200108t
BindingDB Entry DOI: 10.7270/Q2GB2541
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50365463
PNG
(CHEMBL1232461)
Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12
Show InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
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n/an/a 36.1n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of tetra-acetylated H4 peptide from human Brd4 bromodomain BD12 after 1 hr by FRET analysis


J Med Chem 54: 3827-38 (2011)


Article DOI: 10.1021/jm200108t
BindingDB Entry DOI: 10.7270/Q2GB2541
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50238004
PNG
(CHEMBL4073276)
Show SMILES OC(=O)CCn1ncc2ccc(Br)cc12
Show InChI InChI=1S/C10H9BrN2O2/c11-8-2-1-7-6-12-13(9(7)5-8)4-3-10(14)15/h1-2,5-6H,3-4H2,(H,14,15)
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n/an/a 40n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of recombinant full-length human N-terminal GST tagged KMO expressed in baculovirus infected Sf9 insect cell membranes using L-kynurenine ...


Bioorg Med Chem Lett 27: 2023-2028 (2017)

More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50237996
PNG
(CHEMBL4075968)
Show SMILES NC(CO)(CO)CO.OC(=O)CCn1c2cc(Cl)c(cc2oc1=O)C(F)(F)F
Show InChI InChI=1S/C11H7ClF3NO4.C4H11NO3/c12-6-4-7-8(3-5(6)11(13,14)15)20-10(19)16(7)2-1-9(17)18;5-4(1-6,2-7)3-8/h3-4H,1-2H2,(H,17,18);6-8H,1-3,5H2
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n/an/a 40n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Compound was tested for binding affinity towards opioid receptor delta 1 by displacing [3H]DPDPE radioligand in rat brain P2 synaptosomes membranes.


Bioorg Med Chem Lett 27: 2023-2028 (2017)

More data for this
Ligand-Target Pair
Bromodomain-containing protein 3


(Homo sapiens (Human))
BDBM50365463
PNG
(CHEMBL1232461)
Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12
Show InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
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n/an/a 42.4n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of tetra-acetylated H4 peptide from human Brd3 bromodomain BD12 after 1 hr by FRET analysis


J Med Chem 54: 3827-38 (2011)


Article DOI: 10.1021/jm200108t
BindingDB Entry DOI: 10.7270/Q2GB2541
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50238001
PNG
(CHEMBL4060545)
Show SMILES OC(=O)CCn1ncc2ccc(Cl)cc12
Show InChI InChI=1S/C10H9ClN2O2/c11-8-2-1-7-6-12-13(9(7)5-8)4-3-10(14)15/h1-2,5-6H,3-4H2,(H,14,15)
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n/an/a 50n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from serotonin transporter of frozen rat caudate membranes


Bioorg Med Chem Lett 27: 2023-2028 (2017)

More data for this
Ligand-Target Pair
Bromodomain testis-specific protein


(Homo sapiens (Human))
BDBM50028142
PNG
(CHEMBL2177300)
Show SMILES C[C@H]1C[C@@H](Nc2ccc(Cl)cc2)c2cc(ccc2N1C(C)=O)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C25H23ClN2O3/c1-15-13-23(27-21-10-8-20(26)9-11-21)22-14-19(7-12-24(22)28(15)16(2)29)17-3-5-18(6-4-17)25(30)31/h3-12,14-15,23,27H,13H2,1-2H3,(H,30,31)/t15-,23+/m0/s1
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n/an/a 50n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


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


J Med Chem 57: 8111-31 (2014)


Article DOI: 10.1021/jm5010539
BindingDB Entry DOI: 10.7270/Q23R0VGR
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50380675
PNG
(CHEMBL2017281)
Show SMILES COc1cc2c(Nc3cccc4cccnc34)c(cnc2cc1-c1c(C)noc1C)C(N)=O
Show InChI InChI=1S/C25H21N5O3/c1-13-22(14(2)33-30-13)17-10-20-16(11-21(17)32-3)24(18(12-28-20)25(26)31)29-19-8-4-6-15-7-5-9-27-23(15)19/h4-12H,1-3H3,(H2,26,31)(H,28,29)
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n/an/a 50.1n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of PDE4B


Bioorg Med Chem Lett 22: 2968-72 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.041
BindingDB Entry DOI: 10.7270/Q2JS9RKN
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50238002
PNG
(CHEMBL4064480)
Show SMILES NC(CO)(CO)CO.Cc1cc(Cl)cc2[nH]c(=O)oc12
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n/an/a 63n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Compound was tested for opioid receptor delta 1 agonism or antagonism in mouse vas deferens


Bioorg Med Chem Lett 27: 2023-2028 (2017)

More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50238019
PNG
(CHEMBL4078673)
Show SMILES NC(CO)(CO)CO.CC(C)Oc1cc2oc(=O)n(CCC(O)=O)c2cc1Cl
Show InChI InChI=1S/C13H14ClNO5.C4H11NO3/c1-7(2)19-10-6-11-9(5-8(10)14)15(13(18)20-11)4-3-12(16)17;5-4(1-6,2-7)3-8/h5-7H,3-4H2,1-2H3,(H,16,17);6-8H,1-3,5H2
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n/an/a 79n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of recombinant full-length human N-terminal GST tagged KMO expressed in baculovirus infected Sf9 insect cell membranes using L-kynurenine ...


Bioorg Med Chem Lett 27: 2023-2028 (2017)

More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50238007
PNG
(CHEMBL4100173)
Show SMILES OC(=O)CCN1C(=O)COc2ccc(Cl)cc12
Show InChI InChI=1S/C11H10ClNO4/c12-7-1-2-9-8(5-7)13(4-3-11(15)16)10(14)6-17-9/h1-2,5H,3-4,6H2,(H,15,16)
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n/an/a 79n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of recombinant full-length human N-terminal GST tagged KMO expressed in baculovirus infected Sf9 insect cell membranes using L-kynurenine ...


Bioorg Med Chem Lett 27: 2023-2028 (2017)

More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50237997
PNG
(CHEMBL4069680)
Show SMILES OC(=O)CCn1c2cc(Cl)c(cc2oc1=O)C#N
Show InChI InChI=1S/C11H7ClN2O4/c12-7-4-8-9(3-6(7)5-13)18-11(17)14(8)2-1-10(15)16/h3-4H,1-2H2,(H,15,16)
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n/an/a 100n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of recombinant full-length human N-terminal GST tagged KMO expressed in baculovirus infected Sf9 insect cell membranes using L-kynurenine ...


Bioorg Med Chem Lett 27: 2023-2028 (2017)

More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50237993
PNG
(CHEMBL4060848)
Show SMILES NC(CO)(CO)CO.CC(C)c1cc2oc(=O)n(CCC(O)=O)c2cc1Cl
Show InChI InChI=1S/C13H14ClNO4.C4H11NO3/c1-7(2)8-5-11-10(6-9(8)14)15(13(18)19-11)4-3-12(16)17;5-4(1-6,2-7)3-8/h5-7H,3-4H2,1-2H3,(H,16,17);6-8H,1-3,5H2
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n/an/a 100n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Compound was tested for binding affinity towards Opioid receptor mu 1 by displacing [3H]DAGO radioligand in rat brain P2 synaptosomes membranes.


Bioorg Med Chem Lett 27: 2023-2028 (2017)

More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50238012
PNG
(CHEMBL4095901)
Show SMILES OC(=O)Cn1ncc2ccc(Cl)cc12
Show InChI InChI=1S/C9H7ClN2O2/c10-7-2-1-6-4-11-12(5-9(13)14)8(6)3-7/h1-4H,5H2,(H,13,14)
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n/an/a 100n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from serotonin transporter of frozen rat caudate membranes


Bioorg Med Chem Lett 27: 2023-2028 (2017)

More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50238022
PNG
(CHEMBL4064710)
Show SMILES OC(=O)CCn1ccc2ccc(Cl)cc12
Show InChI InChI=1S/C11H10ClNO2/c12-9-2-1-8-3-5-13(10(8)7-9)6-4-11(14)15/h1-3,5,7H,4,6H2,(H,14,15)
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n/an/a 126n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of recombinant full-length human N-terminal GST tagged KMO expressed in baculovirus infected Sf9 insect cell membranes using L-kynurenine ...


Bioorg Med Chem Lett 27: 2023-2028 (2017)

More data for this
Ligand-Target Pair
Bromodomain-containing protein 2


(Homo sapiens (Human))
BDBM50028142
PNG
(CHEMBL2177300)
Show SMILES C[C@H]1C[C@@H](Nc2ccc(Cl)cc2)c2cc(ccc2N1C(C)=O)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C25H23ClN2O3/c1-15-13-23(27-21-10-8-20(26)9-11-21)22-14-19(7-12-24(22)28(15)16(2)29)17-3-5-18(6-4-17)25(30)31/h3-12,14-15,23,27H,13H2,1-2H3,(H,30,31)/t15-,23+/m0/s1
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n/an/a 158n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD2 (1 to 473 aa) (unknown origin) after 1 hr by TR-FRET assay


J Med Chem 57: 8111-31 (2014)


Article DOI: 10.1021/jm5010539
BindingDB Entry DOI: 10.7270/Q23R0VGR
More data for this
Ligand-Target Pair
Bromodomain-containing protein 3


(Homo sapiens (Human))
BDBM50028141
PNG
(CHEMBL3353999)
Show SMILES C[C@H]1C[C@@H](Nc2ccc(C)cc2)c2cc(ccc2N1C(C)=O)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C26H26N2O3/c1-16-4-11-22(12-5-16)27-24-14-17(2)28(18(3)29)25-13-10-21(15-23(24)25)19-6-8-20(9-7-19)26(30)31/h4-13,15,17,24,27H,14H2,1-3H3,(H,30,31)/t17-,24+/m0/s1
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n/an/a 158n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD3 (1 to 475 aa) (unknown origin) after 1 hr by TR-FRET assay


J Med Chem 57: 8111-31 (2014)


Article DOI: 10.1021/jm5010539
BindingDB Entry DOI: 10.7270/Q23R0VGR
More data for this
Ligand-Target Pair
Bromodomain-containing protein 2


(Homo sapiens (Human))
BDBM50028141
PNG
(CHEMBL3353999)
Show SMILES C[C@H]1C[C@@H](Nc2ccc(C)cc2)c2cc(ccc2N1C(C)=O)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C26H26N2O3/c1-16-4-11-22(12-5-16)27-24-14-17(2)28(18(3)29)25-13-10-21(15-23(24)25)19-6-8-20(9-7-19)26(30)31/h4-13,15,17,24,27H,14H2,1-3H3,(H,30,31)/t17-,24+/m0/s1
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n/an/a 200n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD2 (1 to 473 aa) (unknown origin) after 1 hr by TR-FRET assay


J Med Chem 57: 8111-31 (2014)


Article DOI: 10.1021/jm5010539
BindingDB Entry DOI: 10.7270/Q23R0VGR
More data for this
Ligand-Target Pair
Bromodomain-containing protein 3


(Homo sapiens (Human))
BDBM50380680
PNG
(CHEMBL2017288)
Show SMILES COc1cc2c3n([C@H](C)c4ccccc4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C
Show InChI InChI=1S/C24H22N4O3/c1-13-22(15(3)31-27-13)18-10-19-17(11-21(18)30-4)23-20(12-25-19)26-24(29)28(23)14(2)16-8-6-5-7-9-16/h5-12,14H,1-4H3,(H,26,29)/t14-/m1/s1
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n/an/a 200n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Binding affinity to BRD3 assessed as inhibition of Alexa Fluor 488 binding after 60 mins by fluorescence anisotropic analysis


Bioorg Med Chem Lett 22: 2968-72 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.041
BindingDB Entry DOI: 10.7270/Q2JS9RKN
More data for this
Ligand-Target Pair
Bromodomain-containing protein 3


(Homo sapiens (Human))
BDBM50028142
PNG
(CHEMBL2177300)
Show SMILES C[C@H]1C[C@@H](Nc2ccc(Cl)cc2)c2cc(ccc2N1C(C)=O)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C25H23ClN2O3/c1-15-13-23(27-21-10-8-20(26)9-11-21)22-14-19(7-12-24(22)28(15)16(2)29)17-3-5-18(6-4-17)25(30)31/h3-12,14-15,23,27H,13H2,1-2H3,(H,30,31)/t15-,23+/m0/s1
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GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD3 (1 to 475 aa) (unknown origin) after 1 hr by TR-FRET assay


J Med Chem 57: 8111-31 (2014)


Article DOI: 10.1021/jm5010539
BindingDB Entry DOI: 10.7270/Q23R0VGR
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50028142
PNG
(CHEMBL2177300)
Show SMILES C[C@H]1C[C@@H](Nc2ccc(Cl)cc2)c2cc(ccc2N1C(C)=O)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C25H23ClN2O3/c1-15-13-23(27-21-10-8-20(26)9-11-21)22-14-19(7-12-24(22)28(15)16(2)29)17-3-5-18(6-4-17)25(30)31/h3-12,14-15,23,27H,13H2,1-2H3,(H,30,31)/t15-,23+/m0/s1
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n/an/a 251n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD4 (1 to 477 aa) (unknown origin) after 1 hr by TR-FRET assay


J Med Chem 57: 8111-31 (2014)


Article DOI: 10.1021/jm5010539
BindingDB Entry DOI: 10.7270/Q23R0VGR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50028141
PNG
(CHEMBL3353999)
Show SMILES C[C@H]1C[C@@H](Nc2ccc(C)cc2)c2cc(ccc2N1C(C)=O)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C26H26N2O3/c1-16-4-11-22(12-5-16)27-24-14-17(2)28(18(3)29)25-13-10-21(15-23(24)25)19-6-8-20(9-7-19)26(30)31/h4-13,15,17,24,27H,14H2,1-3H3,(H,30,31)/t17-,24+/m0/s1
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n/an/a 251n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD4 (1 to 477 aa) (unknown origin) after 1 hr by TR-FRET assay


J Med Chem 57: 8111-31 (2014)


Article DOI: 10.1021/jm5010539
BindingDB Entry DOI: 10.7270/Q23R0VGR
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50441159
PNG
(CHEMBL2430882)
Show SMILES COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12
Show InChI InChI=1S/C21H19ClN4O3/c1-12-24-25-21-17(11-19(27)29-3)23-20(13-4-6-14(22)7-5-13)16-10-15(28-2)8-9-18(16)26(12)21/h4-10,17H,11H2,1-3H3/t17-/m0/s1
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GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Binding affinity to His6-tagged BRD4 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay


J Med Chem 56: 7501-15 (2013)


Article DOI: 10.1021/jm401088k
BindingDB Entry DOI: 10.7270/Q2SX6FN7
More data for this
Ligand-Target Pair
Bromodomain-containing protein 3


(Homo sapiens (Human))
BDBM50380678
PNG
(CHEMBL2017285)
Show SMILES COc1cc2c3n(Cc4ccccc4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C
Show InChI InChI=1S/C23H20N4O3/c1-13-21(14(2)30-26-13)17-9-18-16(10-20(17)29-3)22-19(11-24-18)25-23(28)27(22)12-15-7-5-4-6-8-15/h4-11H,12H2,1-3H3,(H,25,28)
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GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Binding affinity to BRD3 assessed as inhibition of Alexa Fluor 488 binding after 60 mins by fluorescence anisotropic analysis


Bioorg Med Chem Lett 22: 2968-72 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.041
BindingDB Entry DOI: 10.7270/Q2JS9RKN
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50380680
PNG
(CHEMBL2017288)
Show SMILES COc1cc2c3n([C@H](C)c4ccccc4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C
Show InChI InChI=1S/C24H22N4O3/c1-13-22(15(3)31-27-13)18-10-19-17(11-21(18)30-4)23-20(12-25-19)26-24(29)28(23)14(2)16-8-6-5-7-9-16/h5-12,14H,1-4H3,(H,26,29)/t14-/m1/s1
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n/an/a 251n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Binding affinity to BRD4 assessed as inhibition of Alexa Fluor 488 binding after 60 mins by fluorescence anisotropic analysis


Bioorg Med Chem Lett 22: 2968-72 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.041
BindingDB Entry DOI: 10.7270/Q2JS9RKN
More data for this
Ligand-Target Pair
Bromodomain-containing protein 3


(Homo sapiens (Human))
BDBM50380682
PNG
(CHEMBL2017291 | I-BET151 (16))
Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C
Show InChI InChI=1S/C23H21N5O3/c1-12-21(14(3)31-27-12)16-9-18-15(10-20(16)30-4)22-19(11-25-18)26-23(29)28(22)13(2)17-7-5-6-8-24-17/h5-11,13H,1-4H3,(H,26,29)/t13-/m1/s1
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n/an/a 251n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Binding affinity to BRD3 assessed as inhibition of Alexa Fluor 488 binding after 60 mins by fluorescence anisotropic analysis


Bioorg Med Chem Lett 22: 2968-72 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.041
BindingDB Entry DOI: 10.7270/Q2JS9RKN
More data for this
Ligand-Target Pair
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