BindingDB logo
myBDB logout

BDBM18037 6-ethyl-2,4-diaminopyrimidine-based compound, 5::6-ethyl-5-[1-(3-methoxypropyl)-1,2,3,4-tetrahydroquinolin-7-yl]pyrimidine-2,4-diamine::diaminopyrimidine renin inhibitor compound, 2

SMILES: CCc1nc(N)nc(N)c1-c1ccc2CCCN(CCCOC)c2c1

InChI Key: InChIKey=AYPFLXLPOWWLSY-UHFFFAOYSA-N

Data: 4 IC50  1 ITC

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 = 18037   
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))
BDBM18037
PNG
(6-ethyl-2,4-diaminopyrimidine-based compound, 5 | ...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc2CCCN(CCCOC)c2c1
Show InChI InChI=1S/C19H27N5O/c1-3-15-17(18(20)23-19(21)22-15)14-8-7-13-6-4-9-24(16(13)12-14)10-5-11-25-2/h7-8,12H,3-6,9-11H2,1-2H3,(H4,20,21,22,23)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 650n/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...


Bioorg Med Chem Lett 17: 3575-80 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.052
BindingDB Entry DOI: 10.7270/Q2B56H0X
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM18037
PNG
(6-ethyl-2,4-diaminopyrimidine-based compound, 5 | ...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc2CCCN(CCCOC)c2c1
Show InChI InChI=1S/C19H27N5O/c1-3-15-17(18(20)23-19(21)22-15)14-8-7-13-6-4-9-24(16(13)12-14)10-5-11-25-2/h7-8,12H,3-6,9-11H2,1-2H3,(H4,20,21,22,23)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 512n/an/an/an/an/an/a



BioLeap, Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human renin using 5-FAM/QXL 520 as substrate pretreated for 30 mins followed by substrate addition measured at 1 min interv...


Bioorg Med Chem 25: 3947-3963 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM18037
PNG
(6-ethyl-2,4-diaminopyrimidine-based compound, 5 | ...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc2CCCN(CCCOC)c2c1
Show InChI InChI=1S/C19H27N5O/c1-3-15-17(18(20)23-19(21)22-15)14-8-7-13-6-4-9-24(16(13)12-14)10-5-11-25-2/h7-8,12H,3-6,9-11H2,1-2H3,(H4,20,21,22,23)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 650n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in buffer


J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM18037
PNG
(6-ethyl-2,4-diaminopyrimidine-based compound, 5 | ...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc2CCCN(CCCOC)c2c1
Show InChI InChI=1S/C19H27N5O/c1-3-15-17(18(20)23-19(21)22-15)14-8-7-13-6-4-9-24(16(13)12-14)10-5-11-25-2/h7-8,12H,3-6,9-11H2,1-2H3,(H4,20,21,22,23)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 691n/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 (docked)

Activity Spreadsheet -- ITC Data from BindingDB

Found 1 hit for monomerid = 18037
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kcal/mole
-TΔS°
kcal/mole
ΔH°
kcal/mole
log KpHTemp
°C
BDBM18037
JPEG
(6-ethyl-2,4-diaminopyrimidine-based compound, 5 | ...)
Renin

(Homo sapiens (Human))
PC cid
PC sid
GoogleScholar
PDB
-8.625.86-14.56.27728



Pfizer Inc





Anal Biochem 360: 30-40 (2007)