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BDBM17983 1,4-benzoxazin-3-one, 20::N-{2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl]ethyl}acetamide::diaminopyrimidine renin inhibitor compound, 6

SMILES: CCc1nc(N)nc(N)c1-c1ccc2OC(C)(C)C(=O)N(CCNC(C)=O)c2c1

InChI Key: InChIKey=GBXSOZDYCSBLQX-UHFFFAOYSA-N

Data: 3 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 3 hits for monomerid = 17983   
Target
(Institution)
LigandTarget
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))
BDBM17983
PNG
(1,4-benzoxazin-3-one, 20 | N-{2-[6-(2,4-diamino-6-...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc2OC(C)(C)C(=O)N(CCNC(C)=O)c2c1
Show InChI InChI=1S/C20H26N6O3/c1-5-13-16(17(21)25-19(22)24-13)12-6-7-15-14(10-12)26(9-8-23-11(2)27)18(28)20(3,4)29-15/h6-7,10H,5,8-9H2,1-4H3,(H,23,27)(H4,21,22,24,25)
PDB
MMDB

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UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
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AffyNet 
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
MMDB
PDB
Article
PubMed
n/an/a 222n/an/an/an/a7.422



Pfizer



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...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Renin


(Homo sapiens (human))
BDBM17983
PNG
(1,4-benzoxazin-3-one, 20 | N-{2-[6-(2,4-diamino-6-...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc2OC(C)(C)C(=O)N(CCNC(C)=O)c2c1
Show InChI InChI=1S/C20H26N6O3/c1-5-13-16(17(21)25-19(22)24-13)12-6-7-15-14(10-12)26(9-8-23-11(2)27)18(28)20(3,4)29-15/h6-7,10H,5,8-9H2,1-4H3,(H,23,27)(H4,21,22,24,25)
PDB
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antibodypedia
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PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
MMDB
PDB
Article
PubMed
n/an/a 20n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in buffer


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Renin


(Homo sapiens (human))
BDBM17983
PNG
(1,4-benzoxazin-3-one, 20 | N-{2-[6-(2,4-diamino-6-...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc2OC(C)(C)C(=O)N(CCNC(C)=O)c2c1
Show InChI InChI=1S/C20H26N6O3/c1-5-13-16(17(21)25-19(22)24-13)12-6-7-15-14(10-12)26(9-8-23-11(2)27)18(28)20(3,4)29-15/h6-7,10H,5,8-9H2,1-4H3,(H,23,27)(H4,21,22,24,25)
PDB
MMDB

Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
MMDB
PDB
Article
PubMed
n/an/a 20n/an/an/an/a7.422



Pfizer



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...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Activity Spreadsheet -- ITC Data from BindingDB

Found 1 hit for monomerid = 17983
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kcal/mole
-TΔS°
kcal/mole
ΔH°
kcal/mole
log KpHTemp
°C
BDBM17983
JPEG
(1,4-benzoxazin-3-one, 20 | N-{2-[6-(2,4-diamino-6-...)
Renin

(Homo sapiens (human))
DrugBank
MMDB
PC cid
PC sid
PDB
DrugBank
GoogleScholar
KEGG
PDB
-9.621.06-10.77.00728



Pfizer





Anal Biochem 360: 30-40 (2007)