BindingDB logo
myBDB logout

8 similar compounds to monomer 50380670

Compile data set for download or QSAR
Wt: 414.4
BDBM50380667
Wt: 406.4
BDBM50380669
Wt: 501.5
BDBM50380671
Wt: 493.5
BDBM50380672
Wt: 473.5
BDBM50380673
Wt: 499.5
BDBM50380674
Wt: 439.4
BDBM50380675
Wt: 394.4
BDBM50397666

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 31 hits for monomerid = 50380667,50380669,50380671,50380672,50380673,50380674,50380675,50397666   
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
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)
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
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
Cytochrome P450 3A


(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)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.90E+3n/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
Bromodomain-containing protein 4


(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)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 794n/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 4


(Homo sapiens (Human))
BDBM50380669
PNG
(CHEMBL2017273)
Show SMILES COc1cc2c(Nc3ccccc3F)c(cnc2cc1-c1c(C)noc1C)C(N)=O
Show InChI InChI=1S/C22H19FN4O3/c1-11-20(12(2)30-27-11)14-8-18-13(9-19(14)29-3)21(15(10-25-18)22(24)28)26-17-7-5-4-6-16(17)23/h4-10H,1-3H3,(H2,24,28)(H,25,26)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 631n/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))
BDBM50397666
PNG
(CHEMBL2017277)
Show SMILES COc1cc2c(NC3CCCCC3)c(cnc2cc1-c1c(C)noc1C)C(N)=O
Show InChI InChI=1S/C22H26N4O3/c1-12-20(13(2)29-26-12)16-9-18-15(10-19(16)28-3)21(17(11-24-18)22(23)27)25-14-7-5-4-6-8-14/h9-11,14H,4-8H2,1-3H3,(H2,23,27)(H,24,25)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

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 3


(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)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

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 3


(Homo sapiens (Human))
BDBM50380669
PNG
(CHEMBL2017273)
Show SMILES COc1cc2c(Nc3ccccc3F)c(cnc2cc1-c1c(C)noc1C)C(N)=O
Show InChI InChI=1S/C22H19FN4O3/c1-11-20(12(2)30-27-11)14-8-18-13(9-19(14)29-3)21(15(10-25-18)22(24)28)26-17-7-5-4-6-16(17)23/h4-10H,1-3H3,(H2,24,28)(H,25,26)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 316n/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))
BDBM50397666
PNG
(CHEMBL2017277)
Show SMILES COc1cc2c(NC3CCCCC3)c(cnc2cc1-c1c(C)noc1C)C(N)=O
Show InChI InChI=1S/C22H26N4O3/c1-12-20(13(2)29-26-12)16-9-18-15(10-19(16)28-3)21(17(11-24-18)22(23)27)25-14-7-5-4-6-8-14/h9-11,14H,4-8H2,1-3H3,(H2,23,27)(H,24,25)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.00E+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
Bromodomain-containing protein 2


(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)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

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 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
Bromodomain-containing protein 2


(Homo sapiens (Human))
BDBM50380669
PNG
(CHEMBL2017273)
Show SMILES COc1cc2c(Nc3ccccc3F)c(cnc2cc1-c1c(C)noc1C)C(N)=O
Show InChI InChI=1S/C22H19FN4O3/c1-11-20(12(2)30-27-11)14-8-18-13(9-19(14)29-3)21(15(10-25-18)22(24)28)26-17-7-5-4-6-16(17)23/h4-10H,1-3H3,(H2,24,28)(H,25,26)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 501n/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 2C19


(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)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 5.50E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


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))
BDBM50397666
PNG
(CHEMBL2017277)
Show SMILES COc1cc2c(NC3CCCCC3)c(cnc2cc1-c1c(C)noc1C)C(N)=O
Show InChI InChI=1S/C22H26N4O3/c1-12-20(13(2)29-26-12)16-9-18-15(10-19(16)28-3)21(17(11-24-18)22(23)27)25-14-7-5-4-6-8-14/h9-11,14H,4-8H2,1-3H3,(H2,23,27)(H,24,25)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 6.10E+3n/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
Cytochrome P450 3A


(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)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.90E+3n/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
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50380669
PNG
(CHEMBL2017273)
Show SMILES COc1cc2c(Nc3ccccc3F)c(cnc2cc1-c1c(C)noc1C)C(N)=O
Show InChI InChI=1S/C22H19FN4O3/c1-11-20(12(2)30-27-11)14-8-18-13(9-19(14)29-3)21(15(10-25-18)22(24)28)26-17-7-5-4-6-16(17)23/h4-10H,1-3H3,(H2,24,28)(H,25,26)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4.70E+3n/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
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50397666
PNG
(CHEMBL2017277)
Show SMILES COc1cc2c(NC3CCCCC3)c(cnc2cc1-c1c(C)noc1C)C(N)=O
Show InChI InChI=1S/C22H26N4O3/c1-12-20(13(2)29-26-12)16-9-18-15(10-19(16)28-3)21(17(11-24-18)22(23)27)25-14-7-5-4-6-8-14/h9-11,14H,4-8H2,1-3H3,(H2,23,27)(H,24,25)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4.30E+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))
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)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.80E+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))
BDBM50380669
PNG
(CHEMBL2017273)
Show SMILES COc1cc2c(Nc3ccccc3F)c(cnc2cc1-c1c(C)noc1C)C(N)=O
Show InChI InChI=1S/C22H19FN4O3/c1-11-20(12(2)30-27-11)14-8-18-13(9-19(14)29-3)21(15(10-25-18)22(24)28)26-17-7-5-4-6-16(17)23/h4-10H,1-3H3,(H2,24,28)(H,25,26)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 600n/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))
BDBM50380667
PNG
(CHEMBL2017268)
Show SMILES Cc1noc(C)c1-c1ccc2c(Nc3ccccc3C(C)(C)C)c(cnc2c1)C(N)=O
Show InChI InChI=1S/C25H26N4O2/c1-14-22(15(2)31-29-14)16-10-11-17-21(12-16)27-13-18(24(26)30)23(17)28-20-9-7-6-8-19(20)25(3,4)5/h6-13H,1-5H3,(H2,26,30)(H,27,28)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 700n/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 2C9


(Homo sapiens (Human))
BDBM50380669
PNG
(CHEMBL2017273)
Show SMILES COc1cc2c(Nc3ccccc3F)c(cnc2cc1-c1c(C)noc1C)C(N)=O
Show InChI InChI=1S/C22H19FN4O3/c1-11-20(12(2)30-27-11)14-8-18-13(9-19(14)29-3)21(15(10-25-18)22(24)28)26-17-7-5-4-6-16(17)23/h4-10H,1-3H3,(H2,24,28)(H,25,26)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 600n/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 2C9


(Homo sapiens (Human))
BDBM50380671
PNG
(CHEMBL2017275)
Show SMILES COc1cc2c(Nc3ccccc3CCN3CCOCC3)c(cnc2cc1-c1c(C)noc1C)C(N)=O
Show InChI InChI=1S/C28H31N5O4/c1-17-26(18(2)37-32-17)21-14-24-20(15-25(21)35-3)27(22(16-30-24)28(29)34)31-23-7-5-4-6-19(23)8-9-33-10-12-36-13-11-33/h4-7,14-16H,8-13H2,1-3H3,(H2,29,34)(H,30,31)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.20E+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 2C9


(Homo sapiens (Human))
BDBM50380672
PNG
(CHEMBL2017276)
Show SMILES COc1cc2c(Nc3ccccc3C(=O)c3ccccn3)c(cnc2cc1-c1c(C)noc1C)C(N)=O
Show InChI InChI=1S/C28H23N5O4/c1-15-25(16(2)37-33-15)19-12-23-18(13-24(19)36-3)26(20(14-31-23)28(29)35)32-21-9-5-4-8-17(21)27(34)22-10-6-7-11-30-22/h4-14H,1-3H3,(H2,29,35)(H,31,32)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 9.90E+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 2C9


(Homo sapiens (Human))
BDBM50380673
PNG
(CHEMBL2017279)
Show SMILES COc1cc2c(Nc3ccccc3N3CCOCC3)c(cnc2cc1-c1c(C)noc1C)C(N)=O
Show InChI InChI=1S/C26H27N5O4/c1-15-24(16(2)35-30-15)18-12-21-17(13-23(18)33-3)25(19(14-28-21)26(27)32)29-20-6-4-5-7-22(20)31-8-10-34-11-9-31/h4-7,12-14H,8-11H2,1-3H3,(H2,27,32)(H,28,29)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 5.10E+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 2C9


(Homo sapiens (Human))
BDBM50380674
PNG
(CHEMBL2017280)
Show SMILES COc1cc2c(Nc3ccccc3C(=O)N3CCCCC3)c(cnc2cc1-c1c(C)noc1C)C(N)=O
Show InChI InChI=1S/C28H29N5O4/c1-16-25(17(2)37-32-16)20-13-23-19(14-24(20)36-3)26(21(15-30-23)27(29)34)31-22-10-6-5-9-18(22)28(35)33-11-7-4-8-12-33/h5-6,9-10,13-15H,4,7-8,11-12H2,1-3H3,(H2,29,34)(H,30,31)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 8.50E+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 2C9


(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)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.80E+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))
BDBM50380667
PNG
(CHEMBL2017268)
Show SMILES Cc1noc(C)c1-c1ccc2c(Nc3ccccc3C(C)(C)C)c(cnc2c1)C(N)=O
Show InChI InChI=1S/C25H26N4O2/c1-14-22(15(2)31-29-14)16-10-11-17-21(12-16)27-13-18(24(26)30)23(17)28-20-9-7-6-8-19(20)25(3,4)5/h6-13H,1-5H3,(H2,26,30)(H,27,28)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.00E+3n/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 3A


(Homo sapiens (Human))
BDBM50380669
PNG
(CHEMBL2017273)
Show SMILES COc1cc2c(Nc3ccccc3F)c(cnc2cc1-c1c(C)noc1C)C(N)=O
Show InChI InChI=1S/C22H19FN4O3/c1-11-20(12(2)30-27-11)14-8-18-13(9-19(14)29-3)21(15(10-25-18)22(24)28)26-17-7-5-4-6-16(17)23/h4-10H,1-3H3,(H2,24,28)(H,25,26)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4.70E+3n/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 3A


(Homo sapiens (Human))
BDBM50380671
PNG
(CHEMBL2017275)
Show SMILES COc1cc2c(Nc3ccccc3CCN3CCOCC3)c(cnc2cc1-c1c(C)noc1C)C(N)=O
Show InChI InChI=1S/C28H31N5O4/c1-17-26(18(2)37-32-17)21-14-24-20(15-25(21)35-3)27(22(16-30-24)28(29)34)31-23-7-5-4-6-19(23)8-9-33-10-12-36-13-11-33/h4-7,14-16H,8-13H2,1-3H3,(H2,29,34)(H,30,31)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.90E+3n/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 3A


(Homo sapiens (Human))
BDBM50380672
PNG
(CHEMBL2017276)
Show SMILES COc1cc2c(Nc3ccccc3C(=O)c3ccccn3)c(cnc2cc1-c1c(C)noc1C)C(N)=O
Show InChI InChI=1S/C28H23N5O4/c1-15-25(16(2)37-33-15)19-12-23-18(13-24(19)36-3)26(20(14-31-23)28(29)35)32-21-9-5-4-8-17(21)27(34)22-10-6-7-11-30-22/h4-14H,1-3H3,(H2,29,35)(H,31,32)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.10E+3n/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 3A


(Homo sapiens (Human))
BDBM50380673
PNG
(CHEMBL2017279)
Show SMILES COc1cc2c(Nc3ccccc3N3CCOCC3)c(cnc2cc1-c1c(C)noc1C)C(N)=O
Show InChI InChI=1S/C26H27N5O4/c1-15-24(16(2)35-30-15)18-12-21-17(13-23(18)33-3)25(19(14-28-21)26(27)32)29-20-6-4-5-7-22(20)31-8-10-34-11-9-31/h4-7,12-14H,8-11H2,1-3H3,(H2,27,32)(H,28,29)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.50E+3n/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 3A


(Homo sapiens (Human))
BDBM50380674
PNG
(CHEMBL2017280)
Show SMILES COc1cc2c(Nc3ccccc3C(=O)N3CCCCC3)c(cnc2cc1-c1c(C)noc1C)C(N)=O
Show InChI InChI=1S/C28H29N5O4/c1-16-25(17(2)37-32-16)20-13-23-19(14-24(20)36-3)26(21(15-30-23)27(29)34)31-22-10-6-5-9-18(22)28(35)33-11-7-4-8-12-33/h5-6,9-10,13-15H,4,7-8,11-12H2,1-3H3,(H2,29,34)(H,30,31)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.80E+3n/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
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50397666
PNG
(CHEMBL2017277)
Show SMILES COc1cc2c(NC3CCCCC3)c(cnc2cc1-c1c(C)noc1C)C(N)=O
Show InChI InChI=1S/C22H26N4O3/c1-12-20(13(2)29-26-12)16-9-18-15(10-19(16)28-3)21(17(11-24-18)22(23)27)25-14-7-5-4-6-8-14/h9-11,14H,4-8H2,1-3H3,(H2,23,27)(H,24,25)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.26E+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