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BDBM50359174 CHEMBL1923111

SMILES: COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@]22OCc3cc(F)c(F)cc23)cc(OCCOC)c1

InChI Key: InChIKey=MWXLYTROOQGXBN-VIZCGCQYSA-N

Data: 1 KI  3 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 4 hits for monomerid = 50359174   
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))
BDBM50359174
PNG
(CHEMBL1923111)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@]22OCc3cc(F)c(F)cc23)cc(OCCOC)c1 |r|
Show InChI InChI=1S/C30H38F2N2O5/c1-36-9-3-4-20-12-21(14-24(13-20)38-11-10-37-2)18-34(23-5-6-23)29(35)26-17-33-8-7-30(26)25-16-28(32)27(31)15-22(25)19-39-30/h12-16,23,26,33H,3-11,17-19H2,1-2H3/t26-,30+/m1/s1
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2.40E+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))
BDBM50359174
PNG
(CHEMBL1923111)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@]22OCc3cc(F)c(F)cc23)cc(OCCOC)c1 |r|
Show InChI InChI=1S/C30H38F2N2O5/c1-36-9-3-4-20-12-21(14-24(13-20)38-11-10-37-2)18-34(23-5-6-23)29(35)26-17-33-8-7-30(26)25-16-28(32)27(31)15-22(25)19-39-30/h12-16,23,26,33H,3-11,17-19H2,1-2H3/t26-,30+/m1/s1
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n/an/a 5n/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))
BDBM50359174
PNG
(CHEMBL1923111)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@]22OCc3cc(F)c(F)cc23)cc(OCCOC)c1 |r|
Show InChI InChI=1S/C30H38F2N2O5/c1-36-9-3-4-20-12-21(14-24(13-20)38-11-10-37-2)18-34(23-5-6-23)29(35)26-17-33-8-7-30(26)25-16-28(32)27(31)15-22(25)19-39-30/h12-16,23,26,33H,3-11,17-19H2,1-2H3/t26-,30+/m1/s1
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n/an/a 33n/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))
BDBM50359174
PNG
(CHEMBL1923111)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@]22OCc3cc(F)c(F)cc23)cc(OCCOC)c1 |r|
Show InChI InChI=1S/C30H38F2N2O5/c1-36-9-3-4-20-12-21(14-24(13-20)38-11-10-37-2)18-34(23-5-6-23)29(35)26-17-33-8-7-30(26)25-16-28(32)27(31)15-22(25)19-39-30/h12-16,23,26,33H,3-11,17-19H2,1-2H3/t26-,30+/m1/s1
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n/an/a 1.30E+4n/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