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BDBM17946 (2S,4S,7R)-4-amino-7-(butylcarbamoyl)-5-hydroxy-2,7-dimethylheptyl 1-benzyl-1H-indole-3-carboxylate::Renin nonpeptide inhibitor, 6

SMILES: CCCCNC(=O)[C@H](C)CC(O)[C@@H](N)C[C@H](C)COC(=O)c1cn(Cc2ccccc2)c2ccccc12

InChI Key: InChIKey=XZLFXZZCYRJLTI-FMPNNENGNA-N

Data: 3 IC50

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 = 17946   
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))
BDBM17946
PNG
((2S,4S,7R)-4-amino-7-(butylcarbamoyl)-5-hydroxy-2,...)
Show SMILES CCCCNC(=O)[C@H](C)CC(O)[C@@H](N)C[C@H](C)COC(=O)c1cn(Cc2ccccc2)c2ccccc12 |r|
Show InChI InChI=1/C30H41N3O4/c1-4-5-15-32-29(35)22(3)17-28(34)26(31)16-21(2)20-37-30(36)25-19-33(18-23-11-7-6-8-12-23)27-14-10-9-13-24(25)27/h6-14,19,21-22,26,28,34H,4-5,15-18,20,31H2,1-3H3,(H,32,35)/t21-,22+,26-,28?/s2
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PC cid
PC sid
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Similars

AffyNet 
PDB
Article
PubMed
n/an/a 3n/an/an/an/a7.237



Novartis Pharmaceuticals



Assay Description
In vitro potencies of compounds against purified human recombinant renin were determined by its cleavage of substrate angiotensinogen. The angiotensi...


Chem Biol 7: 493-504 (2000)

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


(Homo sapiens (human))
BDBM17946
PNG
((2S,4S,7R)-4-amino-7-(butylcarbamoyl)-5-hydroxy-2,...)
Show SMILES CCCCNC(=O)[C@H](C)CC(O)[C@@H](N)C[C@H](C)COC(=O)c1cn(Cc2ccccc2)c2ccccc12 |r|
Show InChI InChI=1/C30H41N3O4/c1-4-5-15-32-29(35)22(3)17-28(34)26(31)16-21(2)20-37-30(36)25-19-33(18-23-11-7-6-8-12-23)27-14-10-9-13-24(25)27/h6-14,19,21-22,26,28,34H,4-5,15-18,20,31H2,1-3H3,(H,32,35)/t21-,22+,26-,28?/s2
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Article
PubMed
n/an/a 3n/an/an/an/an/an/a



Gyeongsang National University (GNU)

Curated by ChEMBL


Assay Description
Inhibition of human renin


Eur J Med Chem 46: 2469-76 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Pepsin A


(Porcine)
BDBM17946
PNG
((2S,4S,7R)-4-amino-7-(butylcarbamoyl)-5-hydroxy-2,...)
Show SMILES CCCCNC(=O)[C@H](C)CC(O)[C@@H](N)C[C@H](C)COC(=O)c1cn(Cc2ccccc2)c2ccccc12 |r|
Show InChI InChI=1/C30H41N3O4/c1-4-5-15-32-29(35)22(3)17-28(34)26(31)16-21(2)20-37-30(36)25-19-33(18-23-11-7-6-8-12-23)27-14-10-9-13-24(25)27/h6-14,19,21-22,26,28,34H,4-5,15-18,20,31H2,1-3H3,(H,32,35)/t21-,22+,26-,28?/s2
PDB
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PC cid
PC sid
PDB
UniChem

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AffyNet 
Article
PubMed
n/an/a>1.00E+5n/an/an/an/a2.037



Novartis Pharmaceuticals



Assay Description
In vitro potencies of compounds against purified porcine pepsin were determined by its cleavage of substrate hemoglobin. After incubation, proteins w...


Chem Biol 7: 493-504 (2000)

More data for this
Ligand-Target Pair