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BDBM50359170 CHEMBL1923107

SMILES: COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@]22OC(=O)c3ccccc23)cc(OCCOC)c1

InChI Key: InChIKey=FXKQOXVNWKMPRT-OFSOJUDTSA-N

Data: 1 KI  3 IC50

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50359170   
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))
BDBM50359170
PNG
(CHEMBL1923107)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@]22OC(=O)c3ccccc23)cc(OCCOC)c1 |r|
Show InChI InChI=1S/C30H38N2O6/c1-35-13-5-6-21-16-22(18-24(17-21)37-15-14-36-2)20-32(23-9-10-23)28(33)27-19-31-12-11-30(27)26-8-4-3-7-25(26)29(34)38-30/h3-4,7-8,16-18,23,27,31H,5-6,9-15,19-20H2,1-2H3/t27-,30+/m1/s1
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1.90E+4n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 21: 7399-404 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.013
BindingDB Entry DOI: 10.7270/Q2PC32SW
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50359170
PNG
(CHEMBL1923107)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@]22OC(=O)c3ccccc23)cc(OCCOC)c1 |r|
Show InChI InChI=1S/C30H38N2O6/c1-35-13-5-6-21-16-22(18-24(17-21)37-15-14-36-2)20-32(23-9-10-23)28(33)27-19-31-12-11-30(27)26-8-4-3-7-25(26)29(34)38-30/h3-4,7-8,16-18,23,27,31H,5-6,9-15,19-20H2,1-2H3/t27-,30+/m1/s1
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n/an/a 1.40E+3n/an/an/an/a7.4n/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant human renin using 9 DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate after 3 hrs by Q-FRET assay in presence of...


Bioorg Med Chem Lett 21: 7399-404 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.013
BindingDB Entry DOI: 10.7270/Q2PC32SW
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50359170
PNG
(CHEMBL1923107)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@]22OC(=O)c3ccccc23)cc(OCCOC)c1 |r|
Show InChI InChI=1S/C30H38N2O6/c1-35-13-5-6-21-16-22(18-24(17-21)37-15-14-36-2)20-32(23-9-10-23)28(33)27-19-31-12-11-30(27)26-8-4-3-7-25(26)29(34)38-30/h3-4,7-8,16-18,23,27,31H,5-6,9-15,19-20H2,1-2H3/t27-,30+/m1/s1
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n/an/a 1.90E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant human renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as substrate preincubated for 10 m...


Bioorg Med Chem Lett 21: 7399-404 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.013
BindingDB Entry DOI: 10.7270/Q2PC32SW
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50359170
PNG
(CHEMBL1923107)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@]22OC(=O)c3ccccc23)cc(OCCOC)c1 |r|
Show InChI InChI=1S/C30H38N2O6/c1-35-13-5-6-21-16-22(18-24(17-21)37-15-14-36-2)20-32(23-9-10-23)28(33)27-19-31-12-11-30(27)26-8-4-3-7-25(26)29(34)38-30/h3-4,7-8,16-18,23,27,31H,5-6,9-15,19-20H2,1-2H3/t27-,30+/m1/s1
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n/an/a 7.20E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Reversible inhibition of CYP3A4


Bioorg Med Chem Lett 21: 7399-404 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.013
BindingDB Entry DOI: 10.7270/Q2PC32SW
More data for this
Ligand-Target Pair