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BDBM362428 (4S)-7-(3,5-Dimethylisoxazol-4-yl)-2-(4-isobutyrylpiperazin-1-yl)-4-pyridin-2-yl-4,5-dihydroimidazo[1,5,4-de][1,4]benzoxazine::US10227359, Example 1::US10618910, Example 1::US9834565, Example 1

SMILES: CC(C)C(=O)N1CCN(CC1)c1nc2ccc(-c3c(C)noc3C)c3OC[C@H](c4ccccn4)n1c23

InChI Key: InChIKey=OZALPVLVYBXRKE-JOCHJYFZSA-N

Data: 6 IC50

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 6 hits for monomerid = 362428   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
BRD4 - BD1


(Homo sapiens (Human))		BDBM362428
PNG
((4S)-7-(3,5-Dimethylisoxazol-4-yl)-2-(4-isobutyryl...)
Show SMILES CC(C)C(=O)N1CCN(CC1)c1nc2ccc(-c3c(C)noc3C)c3OC[C@H](c4ccccn4)n1c23 |r,wD:27.29,(6.14,4.2,;5.37,5.53,;6.14,6.86,;3.83,5.53,;3.06,6.86,;3.06,4.2,;3.83,2.86,;3.06,1.53,;1.52,1.53,;.75,2.86,;1.52,4.2,;.75,.19,;1.38,-1.21,;.23,-2.24,;.23,-3.78,;-1.1,-4.55,;-2.44,-3.78,;-3.77,-4.55,;-3.77,-6.09,;-2.44,-6.86,;-5.23,-6.57,;-6.14,-5.32,;-5.23,-4.08,;-6,-2.74,;-2.44,-2.24,;-3.77,-1.47,;-3.77,.07,;-2.44,.84,;-2.44,2.38,;-3.77,3.15,;-3.77,4.69,;-2.44,5.46,;-1.1,4.69,;-1.1,3.15,;-1.1,.07,;-1.1,-1.47,)|
Show InChI InChI=1S/C27H30N6O3/c1-16(2)26(34)31-11-13-32(14-12-31)27-29-21-9-8-19(23-17(3)30-36-18(23)4)25-24(21)33(27)22(15-35-25)20-7-5-6-10-28-20/h5-10,16,22H,11-15H2,1-4H3/t22-/m1/s1
PDB

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n/an/a<25n/an/an/an/an/an/a



Abbott Laboratories



Assay Description
BRD4-BD1 and BRD4-BD2 assays were conducted in white 384-well polystyrene plate in a final volume of 20 μL for BD1 and 40 μL for BD2. Inhib...

J Med Chem 51: 1904-12 (2008)


BindingDB Entry DOI: 10.7270/Q2D50Q7W
More data for this
Ligand-Target Pair
BRD4-BD1


(Homo sapiens (Human))		BDBM362428
PNG
((4S)-7-(3,5-Dimethylisoxazol-4-yl)-2-(4-isobutyryl...)
Show SMILES CC(C)C(=O)N1CCN(CC1)c1nc2ccc(-c3c(C)noc3C)c3OC[C@H](c4ccccn4)n1c23 |r,wD:27.29,(6.14,4.2,;5.37,5.53,;6.14,6.86,;3.83,5.53,;3.06,6.86,;3.06,4.2,;3.83,2.86,;3.06,1.53,;1.52,1.53,;.75,2.86,;1.52,4.2,;.75,.19,;1.38,-1.21,;.23,-2.24,;.23,-3.78,;-1.1,-4.55,;-2.44,-3.78,;-3.77,-4.55,;-3.77,-6.09,;-2.44,-6.86,;-5.23,-6.57,;-6.14,-5.32,;-5.23,-4.08,;-6,-2.74,;-2.44,-2.24,;-3.77,-1.47,;-3.77,.07,;-2.44,.84,;-2.44,2.38,;-3.77,3.15,;-3.77,4.69,;-2.44,5.46,;-1.1,4.69,;-1.1,3.15,;-1.1,.07,;-1.1,-1.47,)|
Show InChI InChI=1S/C27H30N6O3/c1-16(2)26(34)31-11-13-32(14-12-31)27-29-21-9-8-19(23-17(3)30-36-18(23)4)25-24(21)33(27)22(15-35-25)20-7-5-6-10-28-20/h5-10,16,22H,11-15H2,1-4H3/t22-/m1/s1
PDB

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n/an/a<25n/an/an/an/an/an/a



Incyte Corporation

US Patent


Assay Description
BRD4-BD1 and BRD4-BD2 assays were conducted in white 384-well polystyrene plate in a final volume of 20 μL for BD1 and 40 μL for BD2. Inhib...

US Patent US9834565 (2017)


BindingDB Entry DOI: 10.7270/Q29P33XS
More data for this
Ligand-Target Pair
Bromodomain containing 4 (aa 342-460)


(Homo sapiens (Human))		BDBM362428
PNG
((4S)-7-(3,5-Dimethylisoxazol-4-yl)-2-(4-isobutyryl...)
Show SMILES CC(C)C(=O)N1CCN(CC1)c1nc2ccc(-c3c(C)noc3C)c3OC[C@H](c4ccccn4)n1c23 |r,wD:27.29,(6.14,4.2,;5.37,5.53,;6.14,6.86,;3.83,5.53,;3.06,6.86,;3.06,4.2,;3.83,2.86,;3.06,1.53,;1.52,1.53,;.75,2.86,;1.52,4.2,;.75,.19,;1.38,-1.21,;.23,-2.24,;.23,-3.78,;-1.1,-4.55,;-2.44,-3.78,;-3.77,-4.55,;-3.77,-6.09,;-2.44,-6.86,;-5.23,-6.57,;-6.14,-5.32,;-5.23,-4.08,;-6,-2.74,;-2.44,-2.24,;-3.77,-1.47,;-3.77,.07,;-2.44,.84,;-2.44,2.38,;-3.77,3.15,;-3.77,4.69,;-2.44,5.46,;-1.1,4.69,;-1.1,3.15,;-1.1,.07,;-1.1,-1.47,)|
Show InChI InChI=1S/C27H30N6O3/c1-16(2)26(34)31-11-13-32(14-12-31)27-29-21-9-8-19(23-17(3)30-36-18(23)4)25-24(21)33(27)22(15-35-25)20-7-5-6-10-28-20/h5-10,16,22H,11-15H2,1-4H3/t22-/m1/s1
PDB

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n/an/a<25n/an/an/an/an/an/a



Incyte Corporation

US Patent


Assay Description
BRD4-BD1 and BRD4-BD2 assays were conducted in white 384-well polystyrene plate in a final volume of 20 μL for BD1 and 40 μL for BD2. Inhib...

US Patent US10618910 (2020)

More data for this
Ligand-Target Pair
BRD4 - BD2


(Homo sapiens (Human))		BDBM362428
PNG
((4S)-7-(3,5-Dimethylisoxazol-4-yl)-2-(4-isobutyryl...)
Show SMILES CC(C)C(=O)N1CCN(CC1)c1nc2ccc(-c3c(C)noc3C)c3OC[C@H](c4ccccn4)n1c23 |r,wD:27.29,(6.14,4.2,;5.37,5.53,;6.14,6.86,;3.83,5.53,;3.06,6.86,;3.06,4.2,;3.83,2.86,;3.06,1.53,;1.52,1.53,;.75,2.86,;1.52,4.2,;.75,.19,;1.38,-1.21,;.23,-2.24,;.23,-3.78,;-1.1,-4.55,;-2.44,-3.78,;-3.77,-4.55,;-3.77,-6.09,;-2.44,-6.86,;-5.23,-6.57,;-6.14,-5.32,;-5.23,-4.08,;-6,-2.74,;-2.44,-2.24,;-3.77,-1.47,;-3.77,.07,;-2.44,.84,;-2.44,2.38,;-3.77,3.15,;-3.77,4.69,;-2.44,5.46,;-1.1,4.69,;-1.1,3.15,;-1.1,.07,;-1.1,-1.47,)|
Show InChI InChI=1S/C27H30N6O3/c1-16(2)26(34)31-11-13-32(14-12-31)27-29-21-9-8-19(23-17(3)30-36-18(23)4)25-24(21)33(27)22(15-35-25)20-7-5-6-10-28-20/h5-10,16,22H,11-15H2,1-4H3/t22-/m1/s1
PDB
MMDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
UniChem
US Patent
n/an/a<25n/an/an/an/an/an/a



Abbott Laboratories



Assay Description
BRD4-BD1 and BRD4-BD2 assays were conducted in white 384-well polystyrene plate in a final volume of 20 μL for BD1 and 40 μL for BD2. Inhib...

J Med Chem 51: 1904-12 (2008)


BindingDB Entry DOI: 10.7270/Q2D50Q7W
More data for this
Ligand-Target Pair
Bromodomain containing 4 (aa 49-170)


(Homo sapiens (Human))		BDBM362428
PNG
((4S)-7-(3,5-Dimethylisoxazol-4-yl)-2-(4-isobutyryl...)
Show SMILES CC(C)C(=O)N1CCN(CC1)c1nc2ccc(-c3c(C)noc3C)c3OC[C@H](c4ccccn4)n1c23 |r,wD:27.29,(6.14,4.2,;5.37,5.53,;6.14,6.86,;3.83,5.53,;3.06,6.86,;3.06,4.2,;3.83,2.86,;3.06,1.53,;1.52,1.53,;.75,2.86,;1.52,4.2,;.75,.19,;1.38,-1.21,;.23,-2.24,;.23,-3.78,;-1.1,-4.55,;-2.44,-3.78,;-3.77,-4.55,;-3.77,-6.09,;-2.44,-6.86,;-5.23,-6.57,;-6.14,-5.32,;-5.23,-4.08,;-6,-2.74,;-2.44,-2.24,;-3.77,-1.47,;-3.77,.07,;-2.44,.84,;-2.44,2.38,;-3.77,3.15,;-3.77,4.69,;-2.44,5.46,;-1.1,4.69,;-1.1,3.15,;-1.1,.07,;-1.1,-1.47,)|
Show InChI InChI=1S/C27H30N6O3/c1-16(2)26(34)31-11-13-32(14-12-31)27-29-21-9-8-19(23-17(3)30-36-18(23)4)25-24(21)33(27)22(15-35-25)20-7-5-6-10-28-20/h5-10,16,22H,11-15H2,1-4H3/t22-/m1/s1
PDB

GoogleScholar
AffyNet 
UniChem
US Patent
n/an/a<25n/an/an/an/an/an/a



Incyte Corporation

US Patent


Assay Description
BRD4-BD1 and BRD4-BD2 assays were conducted in white 384-well polystyrene plate in a final volume of 20 μL for BD1 and 40 μL for BD2. Inhib...

US Patent US10618910 (2020)

More data for this
Ligand-Target Pair
Bromodomain containing 4 (aa 342-460)


(Homo sapiens (Human))		BDBM362428
PNG
((4S)-7-(3,5-Dimethylisoxazol-4-yl)-2-(4-isobutyryl...)
Show SMILES CC(C)C(=O)N1CCN(CC1)c1nc2ccc(-c3c(C)noc3C)c3OC[C@H](c4ccccn4)n1c23 |r,wD:27.29,(6.14,4.2,;5.37,5.53,;6.14,6.86,;3.83,5.53,;3.06,6.86,;3.06,4.2,;3.83,2.86,;3.06,1.53,;1.52,1.53,;.75,2.86,;1.52,4.2,;.75,.19,;1.38,-1.21,;.23,-2.24,;.23,-3.78,;-1.1,-4.55,;-2.44,-3.78,;-3.77,-4.55,;-3.77,-6.09,;-2.44,-6.86,;-5.23,-6.57,;-6.14,-5.32,;-5.23,-4.08,;-6,-2.74,;-2.44,-2.24,;-3.77,-1.47,;-3.77,.07,;-2.44,.84,;-2.44,2.38,;-3.77,3.15,;-3.77,4.69,;-2.44,5.46,;-1.1,4.69,;-1.1,3.15,;-1.1,.07,;-1.1,-1.47,)|
Show InChI InChI=1S/C27H30N6O3/c1-16(2)26(34)31-11-13-32(14-12-31)27-29-21-9-8-19(23-17(3)30-36-18(23)4)25-24(21)33(27)22(15-35-25)20-7-5-6-10-28-20/h5-10,16,22H,11-15H2,1-4H3/t22-/m1/s1
PDB

GoogleScholar
AffyNet 
UniChem
US Patent
n/an/a<25n/an/an/an/an/an/a



Incyte Corporation

US Patent


Assay Description
BRD4-BD1 and BRD4-BD2 assays were conducted in white 384-well polystyrene plate in a final volume of 20 μL for BD1 and 40 μL for BD2. Inhib...

US Patent US9834565 (2017)


BindingDB Entry DOI: 10.7270/Q29P33XS
More data for this
Ligand-Target Pair