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BDBM50380679 CHEMBL2017286

SMILES: COc1cc2c3n(Cc4ccccn4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C

InChI Key: InChIKey=BZNFHPBYRCLAHN-UHFFFAOYSA-N

Data: 7 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 7 hits for monomerid = 50380679   
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
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50380679
PNG
(CHEMBL2017286)
Show SMILES COc1cc2c3n(Cc4ccccn4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C
Show InChI InChI=1S/C22H19N5O3/c1-12-20(13(2)30-26-12)16-8-17-15(9-19(16)29-3)21-18(10-24-17)25-22(28)27(21)11-14-6-4-5-7-23-14/h4-10H,11H2,1-3H3,(H,25,28)
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PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 1.00E+3n/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))
BDBM50380679
PNG
(CHEMBL2017286)
Show SMILES COc1cc2c3n(Cc4ccccn4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C
Show InChI InChI=1S/C22H19N5O3/c1-12-20(13(2)30-26-12)16-8-17-15(9-19(16)29-3)21-18(10-24-17)25-22(28)27(21)11-14-6-4-5-7-23-14/h4-10H,11H2,1-3H3,(H,25,28)
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Article
PubMed
n/an/a 501n/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 2


(Homo sapiens (Human))
BDBM50380679
PNG
(CHEMBL2017286)
Show SMILES COc1cc2c3n(Cc4ccccn4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C
Show InChI InChI=1S/C22H19N5O3/c1-12-20(13(2)30-26-12)16-8-17-15(9-19(16)29-3)21-18(10-24-17)25-22(28)27(21)11-14-6-4-5-7-23-14/h4-10H,11H2,1-3H3,(H,25,28)
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PubMed
n/an/a 1.58E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Binding affinity to human BRD2 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
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50380679
PNG
(CHEMBL2017286)
Show SMILES COc1cc2c3n(Cc4ccccn4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C
Show InChI InChI=1S/C22H19N5O3/c1-12-20(13(2)30-26-12)16-8-17-15(9-19(16)29-3)21-18(10-24-17)25-22(28)27(21)11-14-6-4-5-7-23-14/h4-10H,11H2,1-3H3,(H,25,28)
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n/an/a 1.29E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 22: 2963-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.125
BindingDB Entry DOI: 10.7270/Q2ZC83VK
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50380679
PNG
(CHEMBL2017286)
Show SMILES COc1cc2c3n(Cc4ccccn4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C
Show InChI InChI=1S/C22H19N5O3/c1-12-20(13(2)30-26-12)16-8-17-15(9-19(16)29-3)21-18(10-24-17)25-22(28)27(21)11-14-6-4-5-7-23-14/h4-10H,11H2,1-3H3,(H,25,28)
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PC sid
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PubMed
n/an/a 9.80E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


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
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50380679
PNG
(CHEMBL2017286)
Show SMILES COc1cc2c3n(Cc4ccccn4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C
Show InChI InChI=1S/C22H19N5O3/c1-12-20(13(2)30-26-12)16-8-17-15(9-19(16)29-3)21-18(10-24-17)25-22(28)27(21)11-14-6-4-5-7-23-14/h4-10H,11H2,1-3H3,(H,25,28)
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Article
PubMed
n/an/a 9.80E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 22: 2963-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.125
BindingDB Entry DOI: 10.7270/Q2ZC83VK
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50380679
PNG
(CHEMBL2017286)
Show SMILES COc1cc2c3n(Cc4ccccn4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C
Show InChI InChI=1S/C22H19N5O3/c1-12-20(13(2)30-26-12)16-8-17-15(9-19(16)29-3)21-18(10-24-17)25-22(28)27(21)11-14-6-4-5-7-23-14/h4-10H,11H2,1-3H3,(H,25,28)
PDB
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PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 1.29E+4n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 using diethoxyfluoresin as substrate


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