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BDBM50355539 CHEMBL1910305

SMILES: COCCCn1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c2c(F)ccc(CN3CCOCC3)c12

InChI Key: InChIKey=RPKQQZBIQPFJRD-NYFMKLKXSA-N

Data: 1 KI  2 IC50

Find this compound or compounds like it in BindingDB or PDB:
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Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50355539   
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))
BDBM50355539
PNG
(CHEMBL1910305)
Show SMILES COCCCn1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c2c(F)ccc(CN3CCOCC3)c12 |r|
Show InChI InChI=1S/C33H41F3N4O4/c1-43-14-2-11-39-20-23(30-28(35)7-3-22(31(30)39)19-38-12-15-44-16-13-38)21-40(25-5-6-25)32(41)26-18-37-10-9-33(26,42)24-4-8-27(34)29(36)17-24/h3-4,7-8,17,20,25-26,37,42H,2,5-6,9-16,18-19,21H2,1H3/t26-,33+/m1/s1
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PC cid
PC sid
UniChem
Article
PubMed
900n/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))
BDBM50355539
PNG
(CHEMBL1910305)
Show SMILES COCCCn1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c2c(F)ccc(CN3CCOCC3)c12 |r|
Show InChI InChI=1S/C33H41F3N4O4/c1-43-14-2-11-39-20-23(30-28(35)7-3-22(31(30)39)19-38-12-15-44-16-13-38)21-40(25-5-6-25)32(41)26-18-37-10-9-33(26,42)24-4-8-27(34)29(36)17-24/h3-4,7-8,17,20,25-26,37,42H,2,5-6,9-16,18-19,21H2,1H3/t26-,33+/m1/s1
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n/an/a 0.400n/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))
BDBM50355539
PNG
(CHEMBL1910305)
Show SMILES COCCCn1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c2c(F)ccc(CN3CCOCC3)c12 |r|
Show InChI InChI=1S/C33H41F3N4O4/c1-43-14-2-11-39-20-23(30-28(35)7-3-22(31(30)39)19-38-12-15-44-16-13-38)21-40(25-5-6-25)32(41)26-18-37-10-9-33(26,42)24-4-8-27(34)29(36)17-24/h3-4,7-8,17,20,25-26,37,42H,2,5-6,9-16,18-19,21H2,1H3/t26-,33+/m1/s1
PDB
MMDB

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UniProtKB/SwissProt

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PC cid
PC sid
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Article
PubMed
n/an/a 1.5n/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