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BDBM50355534 CHEMBL1910300

SMILES: COCCCn1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c2c(F)cccc12

InChI Key: InChIKey=QETRMJYOTVAWOJ-PIKZIKFNSA-N

Data: 1 KI  2 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 3 hits for monomerid = 50355534   
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))
BDBM50355534
PNG
(CHEMBL1910300)
Show SMILES COCCCn1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c2c(F)cccc12 |r|
Show InChI InChI=1S/C28H32F3N3O3/c1-37-13-3-12-33-16-18(26-23(30)4-2-5-25(26)33)17-34(20-7-8-20)27(35)21-15-32-11-10-28(21,36)19-6-9-22(29)24(31)14-19/h2,4-6,9,14,16,20-21,32,36H,3,7-8,10-13,15,17H2,1H3/t21-,28+/m1/s1
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PC cid
PC sid
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Article
PubMed
1.30E+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 21: 3976-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.014
BindingDB Entry DOI: 10.7270/Q21N81HN
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50355534
PNG
(CHEMBL1910300)
Show SMILES COCCCn1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c2c(F)cccc12 |r|
Show InChI InChI=1S/C28H32F3N3O3/c1-37-13-3-12-33-16-18(26-23(30)4-2-5-25(26)33)17-34(20-7-8-20)27(35)21-15-32-11-10-28(21,36)19-6-9-22(29)24(31)14-19/h2,4-6,9,14,16,20-21,32,36H,3,7-8,10-13,15,17H2,1H3/t21-,28+/m1/s1
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Article
PubMed
n/an/a 0.0700n/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 Q-FRET substrate after 3 hrs by fluorescence assay


Bioorg Med Chem Lett 21: 3976-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.014
BindingDB Entry DOI: 10.7270/Q21N81HN
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50355534
PNG
(CHEMBL1910300)
Show SMILES COCCCn1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c2c(F)cccc12 |r|
Show InChI InChI=1S/C28H32F3N3O3/c1-37-13-3-12-33-16-18(26-23(30)4-2-5-25(26)33)17-34(20-7-8-20)27(35)21-15-32-11-10-28(21,36)19-6-9-22(29)24(31)14-19/h2,4-6,9,14,16,20-21,32,36H,3,7-8,10-13,15,17H2,1H3/t21-,28+/m1/s1
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.40n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as Q-FRET substrate after 1 hr by ...


Bioorg Med Chem Lett 21: 3976-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.014
BindingDB Entry DOI: 10.7270/Q21N81HN
More data for this
Ligand-Target Pair