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BDBM18038 6-ethyl-5-[1-(3-methoxypropyl)-2-phenyl-1,2,3,4-tetrahydroquinolin-7-yl]pyrimidine-2,4-diamine::diaminopyrimidine renin inhibitor compound, 3

SMILES: CCc1nc(N)nc(N)c1-c1ccc2CCC(N(CCCOC)c2c1)c1ccccc1

InChI Key: InChIKey=UOYVKYJWAXJTTE-UHFFFAOYNA-N

Data: 2 IC50  1 ITC

PDB links: 1 PDB ID matches this monomer.

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 2 hits for monomerid = 18038   
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
Renin


(Homo sapiens (Human))
BDBM18038
PNG
(6-ethyl-5-[1-(3-methoxypropyl)-2-phenyl-1,2,3,4-te...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc2CCC(N(CCCOC)c2c1)c1ccccc1
Show InChI InChI=1/C25H31N5O/c1-3-20-23(24(26)29-25(27)28-20)19-11-10-18-12-13-21(17-8-5-4-6-9-17)30(22(18)16-19)14-7-15-31-2/h4-6,8-11,16,21H,3,7,12-15H2,1-2H3,(H4,26,27,28,29)
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UniProtKB/SwissProt

B.MOAD
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PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 58n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of renin (unknown origin)


Bioorg Med Chem Lett 23: 5992-6000 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.030
BindingDB Entry DOI: 10.7270/Q21C1ZB5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Renin


(Homo sapiens (Human))
BDBM18038
PNG
(6-ethyl-5-[1-(3-methoxypropyl)-2-phenyl-1,2,3,4-te...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc2CCC(N(CCCOC)c2c1)c1ccccc1
Show InChI InChI=1/C25H31N5O/c1-3-20-23(24(26)29-25(27)28-20)19-11-10-18-12-13-21(17-8-5-4-6-9-17)30(22(18)16-19)14-7-15-31-2/h4-6,8-11,16,21H,3,7,12-15H2,1-2H3,(H4,26,27,28,29)
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PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 58n/an/an/an/a7.422



Pfizer Inc



Assay Description
The renin assay utilized a tandem Green Flourescent Protein (tGFP) substrate that was hydrolyzed by human rennin. The tGFP substrate contained a nine...


Anal Biochem 360: 30-40 (2007)


Article DOI: 10.1016/j.ab.2006.10.017
BindingDB Entry DOI: 10.7270/Q22N50HD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Activity Spreadsheet -- ITC Data from BindingDB

Found 1 hit for monomerid = 18038
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kcal/mole
-TΔS°
kcal/mole
ΔH°
kcal/mole
log KpHTemp
°C
BDBM18038
JPEG
(6-ethyl-5-[1-(3-methoxypropyl)-2-phenyl-1,2,3,4-te...)
Renin

(Homo sapiens (Human))
PC cid
PC sid
PDB
GoogleScholar
PDB
-9.750.230-9.987.10728



Pfizer Inc





Anal Biochem 360: 30-40 (2007)