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BDBM50355510 CHEMBL1910312

SMILES: O[C@@]1(CCNC[C@@H]1C(=O)N(Cc1cn(Cc2cnoc2)c2cccc(F)c12)C1CC1)c1ccc(F)c(F)c1

InChI Key: InChIKey=GSTOXAXQXFXCNT-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 = 50355510   
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))
BDBM50355510
PNG
(CHEMBL1910312)
Show SMILES O[C@@]1(CCNC[C@@H]1C(=O)N(Cc1cn(Cc2cnoc2)c2cccc(F)c12)C1CC1)c1ccc(F)c(F)c1 |r|
Show InChI InChI=1S/C28H27F3N4O3/c29-22-7-4-19(10-24(22)31)28(37)8-9-32-12-21(28)27(36)35(20-5-6-20)15-18-14-34(13-17-11-33-38-16-17)25-3-1-2-23(30)26(18)25/h1-4,7,10-11,14,16,20-21,32,37H,5-6,8-9,12-13,15H2/t21-,28+/m1/s1
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PC cid
PC sid
UniChem
Article
PubMed
620n/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))
BDBM50355510
PNG
(CHEMBL1910312)
Show SMILES O[C@@]1(CCNC[C@@H]1C(=O)N(Cc1cn(Cc2cnoc2)c2cccc(F)c12)C1CC1)c1ccc(F)c(F)c1 |r|
Show InChI InChI=1S/C28H27F3N4O3/c29-22-7-4-19(10-24(22)31)28(37)8-9-32-12-21(28)27(36)35(20-5-6-20)15-18-14-34(13-17-11-33-38-16-17)25-3-1-2-23(30)26(18)25/h1-4,7,10-11,14,16,20-21,32,37H,5-6,8-9,12-13,15H2/t21-,28+/m1/s1
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n/an/a 0.380n/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))
BDBM50355510
PNG
(CHEMBL1910312)
Show SMILES O[C@@]1(CCNC[C@@H]1C(=O)N(Cc1cn(Cc2cnoc2)c2cccc(F)c12)C1CC1)c1ccc(F)c(F)c1 |r|
Show InChI InChI=1S/C28H27F3N4O3/c29-22-7-4-19(10-24(22)31)28(37)8-9-32-12-21(28)27(36)35(20-5-6-20)15-18-14-34(13-17-11-33-38-16-17)25-3-1-2-23(30)26(18)25/h1-4,7,10-11,14,16,20-21,32,37H,5-6,8-9,12-13,15H2/t21-,28+/m1/s1
PDB
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antibodypedia
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.80n/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