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BDBM50359184 CHEMBL1923121

SMILES: COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@]22OCc3cc(F)c(F)cc23)c2ccccc2c1

InChI Key: InChIKey=VOVWPJYRKUBSTK-JOMNFKBKSA-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 = 50359184   
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))
BDBM50359184
PNG
(CHEMBL1923121)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@]22OCc3cc(F)c(F)cc23)c2ccccc2c1 |r|
Show InChI InChI=1S/C31H34F2N2O3/c1-37-12-4-5-20-13-21-6-2-3-7-25(21)22(14-20)18-35(24-8-9-24)30(36)27-17-34-11-10-31(27)26-16-29(33)28(32)15-23(26)19-38-31/h2-3,6-7,13-16,24,27,34H,4-5,8-12,17-19H2,1H3/t27-,31+/m1/s1
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PC cid
PC sid
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Article
PubMed
1.20E+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))
BDBM50359184
PNG
(CHEMBL1923121)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@]22OCc3cc(F)c(F)cc23)c2ccccc2c1 |r|
Show InChI InChI=1S/C31H34F2N2O3/c1-37-12-4-5-20-13-21-6-2-3-7-25(21)22(14-20)18-35(24-8-9-24)30(36)27-17-34-11-10-31(27)26-16-29(33)28(32)15-23(26)19-38-31/h2-3,6-7,13-16,24,27,34H,4-5,8-12,17-19H2,1H3/t27-,31+/m1/s1
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n/an/a 0.0900n/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))
BDBM50359184
PNG
(CHEMBL1923121)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@]22OCc3cc(F)c(F)cc23)c2ccccc2c1 |r|
Show InChI InChI=1S/C31H34F2N2O3/c1-37-12-4-5-20-13-21-6-2-3-7-25(21)22(14-20)18-35(24-8-9-24)30(36)27-17-34-11-10-31(27)26-16-29(33)28(32)15-23(26)19-38-31/h2-3,6-7,13-16,24,27,34H,4-5,8-12,17-19H2,1H3/t27-,31+/m1/s1
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n/an/a 5.20n/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))
BDBM50359184
PNG
(CHEMBL1923121)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@]22OCc3cc(F)c(F)cc23)c2ccccc2c1 |r|
Show InChI InChI=1S/C31H34F2N2O3/c1-37-12-4-5-20-13-21-6-2-3-7-25(21)22(14-20)18-35(24-8-9-24)30(36)27-17-34-11-10-31(27)26-16-29(33)28(32)15-23(26)19-38-31/h2-3,6-7,13-16,24,27,34H,4-5,8-12,17-19H2,1H3/t27-,31+/m1/s1
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PC cid
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n/an/a 1.60E+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