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BDBM50365561 CHEMBL1957676

SMILES: CC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@H]2c2ccc(F)c(F)c2)c(Cl)c1

InChI Key: InChIKey=VIEBGHIBCUYPNE-VWNXMTODSA-N

Data: 1 KI  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 7 hits for monomerid = 50365561   
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
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50365561
PNG
(CHEMBL1957676)
Show SMILES CC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@H]2c2ccc(F)c(F)c2)c(Cl)c1 |r|
Show InChI InChI=1S/C27H27ClF2N2O/c1-17(33)32-13-10-18-4-2-3-5-21(18)19-6-8-23(25(28)14-19)24-16-31-12-11-22(24)20-7-9-26(29)27(30)15-20/h2-9,14-15,22,24,31H,10-13,16H2,1H3,(H,32,33)/t22-,24+/m1/s1
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1.10E+3n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Binding affinity to human Erg


Bioorg Med Chem Lett 22: 2670-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.014
BindingDB Entry DOI: 10.7270/Q2MW2J5S
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50365561
PNG
(CHEMBL1957676)
Show SMILES CC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@H]2c2ccc(F)c(F)c2)c(Cl)c1 |r|
Show InChI InChI=1S/C27H27ClF2N2O/c1-17(33)32-13-10-18-4-2-3-5-21(18)19-6-8-23(25(28)14-19)24-16-31-12-11-22(24)20-7-9-26(29)27(30)15-20/h2-9,14-15,22,24,31H,10-13,16H2,1H3,(H,32,33)/t22-,24+/m1/s1
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n/an/a 7.5n/an/an/an/an/an/a



Merck Frosst Center for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as substrate preincubated for 10 mins prior to sub...


Bioorg Med Chem Lett 22: 1953-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.044
BindingDB Entry DOI: 10.7270/Q22F7NXB
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50365561
PNG
(CHEMBL1957676)
Show SMILES CC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@H]2c2ccc(F)c(F)c2)c(Cl)c1 |r|
Show InChI InChI=1S/C27H27ClF2N2O/c1-17(33)32-13-10-18-4-2-3-5-21(18)19-6-8-23(25(28)14-19)24-16-31-12-11-22(24)20-7-9-26(29)27(30)15-20/h2-9,14-15,22,24,31H,10-13,16H2,1H3,(H,32,33)/t22-,24+/m1/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



Merck Frosst Center for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 22: 1953-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.044
BindingDB Entry DOI: 10.7270/Q22F7NXB
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50365561
PNG
(CHEMBL1957676)
Show SMILES CC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@H]2c2ccc(F)c(F)c2)c(Cl)c1 |r|
Show InChI InChI=1S/C27H27ClF2N2O/c1-17(33)32-13-10-18-4-2-3-5-21(18)19-6-8-23(25(28)14-19)24-16-31-12-11-22(24)20-7-9-26(29)27(30)15-20/h2-9,14-15,22,24,31H,10-13,16H2,1H3,(H,32,33)/t22-,24+/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate after 3 hrs by fluorescence analysis


Bioorg Med Chem Lett 22: 2670-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.014
BindingDB Entry DOI: 10.7270/Q2MW2J5S
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50365561
PNG
(CHEMBL1957676)
Show SMILES CC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@H]2c2ccc(F)c(F)c2)c(Cl)c1 |r|
Show InChI InChI=1S/C27H27ClF2N2O/c1-17(33)32-13-10-18-4-2-3-5-21(18)19-6-8-23(25(28)14-19)24-16-31-12-11-22(24)20-7-9-26(29)27(30)15-20/h2-9,14-15,22,24,31H,10-13,16H2,1H3,(H,32,33)/t22-,24+/m1/s1
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n/an/a 2.00E+4n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Reversible inhibition of CYP3A4-mediated conversion of testosterone to 6-beta-hydroxy-testosterone after 30 mins


Bioorg Med Chem Lett 22: 2670-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.014
BindingDB Entry DOI: 10.7270/Q2MW2J5S
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50365561
PNG
(CHEMBL1957676)
Show SMILES CC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@H]2c2ccc(F)c(F)c2)c(Cl)c1 |r|
Show InChI InChI=1S/C27H27ClF2N2O/c1-17(33)32-13-10-18-4-2-3-5-21(18)19-6-8-23(25(28)14-19)24-16-31-12-11-22(24)20-7-9-26(29)27(30)15-20/h2-9,14-15,22,24,31H,10-13,16H2,1H3,(H,32,33)/t22-,24+/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Merck Frosst Center for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate after 3 hrs by fluorimetry


Bioorg Med Chem Lett 22: 1953-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.044
BindingDB Entry DOI: 10.7270/Q22F7NXB
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50365561
PNG
(CHEMBL1957676)
Show SMILES CC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@H]2c2ccc(F)c(F)c2)c(Cl)c1 |r|
Show InChI InChI=1S/C27H27ClF2N2O/c1-17(33)32-13-10-18-4-2-3-5-21(18)19-6-8-23(25(28)14-19)24-16-31-12-11-22(24)20-7-9-26(29)27(30)15-20/h2-9,14-15,22,24,31H,10-13,16H2,1H3,(H,32,33)/t22-,24+/m1/s1
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n/an/a 7.5n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate pretreated for 10 mins measured after 3 hrs ...


Bioorg Med Chem Lett 22: 2670-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.014
BindingDB Entry DOI: 10.7270/Q2MW2J5S
More data for this
Ligand-Target Pair