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BDBM50384468 CHEMBL2036214

SMILES: CCCCC(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1cc(F)cc(c1)-c1nnn[nH]1

InChI Key: InChIKey=LNAWXIMKZTUGJB-UHFFFAOYSA-N

Data: 1 KI  4 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 5 hits for monomerid = 50384468   
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
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50384468
PNG
(CHEMBL2036214)
Show SMILES CCCCC(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C20H19F4N5O2/c1-2-3-4-18(30)29(12-13-5-7-17(8-6-13)31-20(22,23)24)16-10-14(9-15(21)11-16)19-25-27-28-26-19/h5-11H,2-4,12H2,1H3,(H,25,26,27,28)
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Article
PubMed
7.70n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50384468
PNG
(CHEMBL2036214)
Show SMILES CCCCC(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C20H19F4N5O2/c1-2-3-4-18(30)29(12-13-5-7-17(8-6-13)31-20(22,23)24)16-10-14(9-15(21)11-16)19-25-27-28-26-19/h5-11H,2-4,12H2,1H3,(H,25,26,27,28)
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n/an/a>1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50384468
PNG
(CHEMBL2036214)
Show SMILES CCCCC(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C20H19F4N5O2/c1-2-3-4-18(30)29(12-13-5-7-17(8-6-13)31-20(22,23)24)16-10-14(9-15(21)11-16)19-25-27-28-26-19/h5-11H,2-4,12H2,1H3,(H,25,26,27,28)
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PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50384468
PNG
(CHEMBL2036214)
Show SMILES CCCCC(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C20H19F4N5O2/c1-2-3-4-18(30)29(12-13-5-7-17(8-6-13)31-20(22,23)24)16-10-14(9-15(21)11-16)19-25-27-28-26-19/h5-11H,2-4,12H2,1H3,(H,25,26,27,28)
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50384468
PNG
(CHEMBL2036214)
Show SMILES CCCCC(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C20H19F4N5O2/c1-2-3-4-18(30)29(12-13-5-7-17(8-6-13)31-20(22,23)24)16-10-14(9-15(21)11-16)19-25-27-28-26-19/h5-11H,2-4,12H2,1H3,(H,25,26,27,28)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2B6 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair