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BDBM50085452 (S)-2-[((S)-6-Amino-2-methanesulfonylamino-hexanoylamino)-methyl]-3-{1-[(S)-1-carboxy-2-(4-hydroxy-phenyl)-ethylcarbamoyl]-cyclopentyl}-propionic acid::CHEMBL42583::Sampatrilat

SMILES: CS(=O)(=O)N[C@@H](CCCCN)C(=O)NC[C@H](CC1(CCCC1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O)C(O)=O

InChI Key: InChIKey=LPUDGHQMOAHMMF-JBACZVJFSA-N

Data: 5 IC50

PDB links: 2 PDB IDs match this monomer.

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50085452   
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
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50085452
PNG
((S)-2-[((S)-6-Amino-2-methanesulfonylamino-hexanoy...)
Show SMILES CS(=O)(=O)N[C@@H](CCCCN)C(=O)NC[C@H](CC1(CCCC1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O)C(O)=O
Show InChI InChI=1S/C26H40N4O9S/c1-40(38,39)30-20(6-2-5-13-27)22(32)28-16-18(23(33)34)15-26(11-3-4-12-26)25(37)29-21(24(35)36)14-17-7-9-19(31)10-8-17/h7-10,18,20-21,30-31H,2-6,11-16,27H2,1H3,(H,28,32)(H,29,37)(H,33,34)(H,35,36)/t18-,20-,21-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Angiotensin I converting enzyme


Bioorg Med Chem Lett 10: 257-60 (2000)


BindingDB Entry DOI: 10.7270/Q2BK1BJ8
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50085452
PNG
((S)-2-[((S)-6-Amino-2-methanesulfonylamino-hexanoy...)
Show SMILES CS(=O)(=O)N[C@@H](CCCCN)C(=O)NC[C@H](CC1(CCCC1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O)C(O)=O
Show InChI InChI=1S/C26H40N4O9S/c1-40(38,39)30-20(6-2-5-13-27)22(32)28-16-18(23(33)34)15-26(11-3-4-12-26)25(37)29-21(24(35)36)14-17-7-9-19(31)10-8-17/h7-10,18,20-21,30-31H,2-6,11-16,27H2,1H3,(H,28,32)(H,29,37)(H,33,34)(H,35,36)/t18-,20-,21-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Neutral endopeptidase


Bioorg Med Chem Lett 10: 257-60 (2000)


BindingDB Entry DOI: 10.7270/Q2BK1BJ8
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1 (ECE1)


(Homo sapiens (Human))
BDBM50085452
PNG
((S)-2-[((S)-6-Amino-2-methanesulfonylamino-hexanoy...)
Show SMILES CS(=O)(=O)N[C@@H](CCCCN)C(=O)NC[C@H](CC1(CCCC1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O)C(O)=O
Show InChI InChI=1S/C26H40N4O9S/c1-40(38,39)30-20(6-2-5-13-27)22(32)28-16-18(23(33)34)15-26(11-3-4-12-26)25(37)29-21(24(35)36)14-17-7-9-19(31)10-8-17/h7-10,18,20-21,30-31H,2-6,11-16,27H2,1H3,(H,28,32)(H,29,37)(H,33,34)(H,35,36)/t18-,20-,21-/m0/s1
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n/an/a 1.50E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of phosphoramidon-sensitive membrane bound zinc metalloprotease Endothelin-converting enzyme from partially purified guinea pig l...


Bioorg Med Chem Lett 6: 1629-1634 (1996)


Article DOI: 10.1016/0960-894X(96)00297-1
BindingDB Entry DOI: 10.7270/Q2697437
More data for this
Ligand-Target Pair
Atrial natriuretic factor


(Homo sapiens (Human))
BDBM50085452
PNG
((S)-2-[((S)-6-Amino-2-methanesulfonylamino-hexanoy...)
Show SMILES CS(=O)(=O)N[C@@H](CCCCN)C(=O)NC[C@H](CC1(CCCC1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O)C(O)=O
Show InChI InChI=1S/C26H40N4O9S/c1-40(38,39)30-20(6-2-5-13-27)22(32)28-16-18(23(33)34)15-26(11-3-4-12-26)25(37)29-21(24(35)36)14-17-7-9-19(31)10-8-17/h7-10,18,20-21,30-31H,2-6,11-16,27H2,1H3,(H,28,32)(H,29,37)(H,33,34)(H,35,36)/t18-,20-,21-/m0/s1
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n/an/a 3.40n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of atrial natriuretic peptide


Bioorg Med Chem Lett 21: 3404-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.109
BindingDB Entry DOI: 10.7270/Q2PG1S2F
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM50085452
PNG
((S)-2-[((S)-6-Amino-2-methanesulfonylamino-hexanoy...)
Show SMILES CS(=O)(=O)N[C@@H](CCCCN)C(=O)NC[C@H](CC1(CCCC1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O)C(O)=O
Show InChI InChI=1S/C26H40N4O9S/c1-40(38,39)30-20(6-2-5-13-27)22(32)28-16-18(23(33)34)15-26(11-3-4-12-26)25(37)29-21(24(35)36)14-17-7-9-19(31)10-8-17/h7-10,18,20-21,30-31H,2-6,11-16,27H2,1H3,(H,28,32)(H,29,37)(H,33,34)(H,35,36)/t18-,20-,21-/m0/s1
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Article
PubMed
n/an/a 0.600n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of neutral endopeptidase


Bioorg Med Chem Lett 21: 3404-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.109
BindingDB Entry DOI: 10.7270/Q2PG1S2F
More data for this
Ligand-Target Pair