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BDBM18040 4-amino-N-{2-[2-({2-amino-6-ethyl-5-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl]pyrimidin-4-yl}amino)ethyl]phenyl}-3-methoxybenzamide::diaminopyrimidine renin inhibitor compound, 9

SMILES: CCc1nc(N)nc(NCCc2ccccc2NC(=O)c2ccc(N)c(OC)c2)c1-c1ccc2OC(C)(C)C(=O)N(CCCOC)c2c1

InChI Key: InChIKey=SQXBOADNRXSHPF-UHFFFAOYSA-N

Data: 2 IC50  1 Kd  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 3 hits for monomerid = 18040   
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))
BDBM18040
PNG
(4-amino-N-{2-[2-({2-amino-6-ethyl-5-[4-(3-methoxyp...)
Show SMILES CCc1nc(N)nc(NCCc2ccccc2NC(=O)c2ccc(N)c(OC)c2)c1-c1ccc2OC(C)(C)C(=O)N(CCCOC)c2c1
Show InChI InChI=1S/C36H43N7O5/c1-6-26-31(23-13-15-29-28(20-23)43(18-9-19-46-4)34(45)36(2,3)48-29)32(42-35(38)41-26)39-17-16-22-10-7-8-11-27(22)40-33(44)24-12-14-25(37)30(21-24)47-5/h7-8,10-15,20-21H,6,9,16-19,37H2,1-5H3,(H,40,44)(H3,38,39,41,42)
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Similars

Article
PubMed
n/an/a 336n/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
Renin


(Homo sapiens (Human))
BDBM18040
PNG
(4-amino-N-{2-[2-({2-amino-6-ethyl-5-[4-(3-methoxyp...)
Show SMILES CCc1nc(N)nc(NCCc2ccccc2NC(=O)c2ccc(N)c(OC)c2)c1-c1ccc2OC(C)(C)C(=O)N(CCCOC)c2c1
Show InChI InChI=1S/C36H43N7O5/c1-6-26-31(23-13-15-29-28(20-23)43(18-9-19-46-4)34(45)36(2,3)48-29)32(42-35(38)41-26)39-17-16-22-10-7-8-11-27(22)40-33(44)24-12-14-25(37)30(21-24)47-5/h7-8,10-15,20-21H,6,9,16-19,37H2,1-5H3,(H,40,44)(H3,38,39,41,42)
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Article
PubMed
n/an/an/a 270n/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant renin by isothermal titration calorimetry


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
Renin


(Homo sapiens (Human))
BDBM18040
PNG
(4-amino-N-{2-[2-({2-amino-6-ethyl-5-[4-(3-methoxyp...)
Show SMILES CCc1nc(N)nc(NCCc2ccccc2NC(=O)c2ccc(N)c(OC)c2)c1-c1ccc2OC(C)(C)C(=O)N(CCCOC)c2c1
Show InChI InChI=1S/C36H43N7O5/c1-6-26-31(23-13-15-29-28(20-23)43(18-9-19-46-4)34(45)36(2,3)48-29)32(42-35(38)41-26)39-17-16-22-10-7-8-11-27(22)40-33(44)24-12-14-25(37)30(21-24)47-5/h7-8,10-15,20-21H,6,9,16-19,37H2,1-5H3,(H,40,44)(H3,38,39,41,42)
PDB
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Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 340n/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

Activity Spreadsheet -- ITC Data from BindingDB

Found 1 hit for monomerid = 18040
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kcal/mole
-TΔS°
kcal/mole
ΔH°
kcal/mole
log KpHTemp
°C
BDBM18040
JPEG
(4-amino-N-{2-[2-({2-amino-6-ethyl-5-[4-(3-methoxyp...)
Renin

(Homo sapiens (Human))
PC cid
PC sid
GoogleScholar
PDB
-9.03-6.93-2.106.57728



Pfizer Inc





Anal Biochem 360: 30-40 (2007)