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BDBM50245848 CHEMBL462360::N-(2-(7-chloroquinolin-4-ylamino)ethyl)-2-(3-methyl-1,2-dioxaspiro[4.5]decan-3-yl)acetamide::N-[2-(7-Chloro-quinolin-4-ylamino)-ethyl]-2-(3-methyl-1,2-dioxa-spiro[4.5]dec-3-yl)-acetamide

SMILES: CC1(CC(=O)NCCNc2ccnc3cc(Cl)ccc23)CC2(CCCCC2)OO1

InChI Key: InChIKey=PCBPNOBJASOPBO-UHFFFAOYSA-N

Data: 5 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 = 50245848   
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
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50245848
PNG
(CHEMBL462360 | N-(2-(7-chloroquinolin-4-ylamino)et...)
Show SMILES CC1(CC(=O)NCCNc2ccnc3cc(Cl)ccc23)CC2(CCCCC2)OO1
Show InChI InChI=1S/C22H28ClN3O3/c1-21(15-22(29-28-21)8-3-2-4-9-22)14-20(27)26-12-11-25-18-7-10-24-19-13-16(23)5-6-17(18)19/h5-7,10,13H,2-4,8-9,11-12,14-15H2,1H3,(H,24,25)(H,26,27)
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n/an/a>5.00E+3n/an/an/an/an/an/a



Institute Infectious Diseases Initiative

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2


Bioorg Med Chem Lett 19: 5657-60 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.024
BindingDB Entry DOI: 10.7270/Q22R3RRX
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50245848
PNG
(CHEMBL462360 | N-(2-(7-chloroquinolin-4-ylamino)et...)
Show SMILES CC1(CC(=O)NCCNc2ccnc3cc(Cl)ccc23)CC2(CCCCC2)OO1
Show InChI InChI=1S/C22H28ClN3O3/c1-21(15-22(29-28-21)8-3-2-4-9-22)14-20(27)26-12-11-25-18-7-10-24-19-13-16(23)5-6-17(18)19/h5-7,10,13H,2-4,8-9,11-12,14-15H2,1H3,(H,24,25)(H,26,27)
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n/an/a>5.00E+3n/an/an/an/an/an/a



Institute Infectious Diseases Initiative

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9


Bioorg Med Chem Lett 19: 5657-60 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.024
BindingDB Entry DOI: 10.7270/Q22R3RRX
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50245848
PNG
(CHEMBL462360 | N-(2-(7-chloroquinolin-4-ylamino)et...)
Show SMILES CC1(CC(=O)NCCNc2ccnc3cc(Cl)ccc23)CC2(CCCCC2)OO1
Show InChI InChI=1S/C22H28ClN3O3/c1-21(15-22(29-28-21)8-3-2-4-9-22)14-20(27)26-12-11-25-18-7-10-24-19-13-16(23)5-6-17(18)19/h5-7,10,13H,2-4,8-9,11-12,14-15H2,1H3,(H,24,25)(H,26,27)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Institute Infectious Diseases Initiative

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4


Bioorg Med Chem Lett 19: 5657-60 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.024
BindingDB Entry DOI: 10.7270/Q22R3RRX
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50245848
PNG
(CHEMBL462360 | N-(2-(7-chloroquinolin-4-ylamino)et...)
Show SMILES CC1(CC(=O)NCCNc2ccnc3cc(Cl)ccc23)CC2(CCCCC2)OO1
Show InChI InChI=1S/C22H28ClN3O3/c1-21(15-22(29-28-21)8-3-2-4-9-22)14-20(27)26-12-11-25-18-7-10-24-19-13-16(23)5-6-17(18)19/h5-7,10,13H,2-4,8-9,11-12,14-15H2,1H3,(H,24,25)(H,26,27)
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n/an/a 3.90E+3n/an/an/an/an/an/a



Institute Infectious Diseases Initiative

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6


Bioorg Med Chem Lett 19: 5657-60 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.024
BindingDB Entry DOI: 10.7270/Q22R3RRX
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50245848
PNG
(CHEMBL462360 | N-(2-(7-chloroquinolin-4-ylamino)et...)
Show SMILES CC1(CC(=O)NCCNc2ccnc3cc(Cl)ccc23)CC2(CCCCC2)OO1
Show InChI InChI=1S/C22H28ClN3O3/c1-21(15-22(29-28-21)8-3-2-4-9-22)14-20(27)26-12-11-25-18-7-10-24-19-13-16(23)5-6-17(18)19/h5-7,10,13H,2-4,8-9,11-12,14-15H2,1H3,(H,24,25)(H,26,27)
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n/an/a 3.40E+3n/an/an/an/an/an/a



Institute Infectious Diseases Initiative

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19


Bioorg Med Chem Lett 19: 5657-60 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.024
BindingDB Entry DOI: 10.7270/Q22R3RRX
More data for this
Ligand-Target Pair