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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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AffyNet 
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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...


Citation and Details
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


Citation and Details
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
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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...


Citation and Details
More data for this
Ligand-Target Pair