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BDBM18039 6-ethyl-5-[9-(3-methoxypropyl)-9H-carbazol-2-yl]pyrimidine-2,4-diamine::diaminopyrimidine renin inhibitor compound, 4

SMILES: CCc1nc(N)nc(N)c1-c1ccc2c(c1)n(CCCOC)c1ccccc21

InChI Key: InChIKey=MLSVRCGEBXIIQO-UHFFFAOYSA-N

Data: 1 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 1 hit for monomerid = 18039   
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))
BDBM18039
PNG
(6-ethyl-5-[9-(3-methoxypropyl)-9H-carbazol-2-yl]py...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc2c(c1)n(CCCOC)c1ccccc21
Show InChI InChI=1S/C22H25N5O/c1-3-17-20(21(23)26-22(24)25-17)14-9-10-16-15-7-4-5-8-18(15)27(19(16)13-14)11-6-12-28-2/h4-5,7-10,13H,3,6,11-12H2,1-2H3,(H4,23,24,25,26)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 173n/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 = 18039
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kcal/mole
-TΔS°
kcal/mole
ΔH°
kcal/mole
log KpHTemp
°C
BDBM18039
JPEG
(6-ethyl-5-[9-(3-methoxypropyl)-9H-carbazol-2-yl]py...)
Renin

(Homo sapiens (Human))
DrugBank
MMDB
PC cid
PC sid
PDB
GoogleScholar
PDB
-9.473.50-13.06.90728



Pfizer Inc





Anal Biochem 360: 30-40 (2007)