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BDBM50303327 (2S)-2-((1S,2S)-2-(((R)-1-(benzyloxycarbonylamino)-2-phenylethyl)(hydroxy)phosphoryl)cyclopentanecarboxamido)-3-(1H-indol-3-yl)propanoic acid::CHEMBL571716

SMILES: OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1=C(CCC1)P(O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1

InChI Key: InChIKey=ILCGTWFOGRPRQB-MFMCTBQISA-N

Data: 6 KI

PDB links: 2 PDB IDs match 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 6 hits for monomerid = 50303327   
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


(Homo sapiens (human))
BDBM50303327
PNG
((2S)-2-((1S,2S)-2-(((R)-1-(benzyloxycarbonylamino)...)
Show SMILES OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1=C(CCC1)P(O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C33H36N3O7P/c37-31(35-28(32(38)39)19-24-20-34-27-16-8-7-14-25(24)27)26-15-9-17-29(26)44(41,42)30(18-22-10-3-1-4-11-22)36-33(40)43-21-23-12-5-2-6-13-23/h1-8,10-14,16,20,28,30,34,41-42,44H,9,15,17-19,21H2,(H,35,37)(H,36,40)(H,38,39)/t28-,30+/m0/s1
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3n/an/an/an/an/an/an/an/a



CEA, DSV, Service d'Ingenierie Moleculaire des Proteines (SIMOPRO)

Curated by ChEMBL


Assay Description
Inhibition of human somatic ACE C-terminal domain


J Med Chem 53: 208-20 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM50303327
PNG
((2S)-2-((1S,2S)-2-(((R)-1-(benzyloxycarbonylamino)...)
Show SMILES OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1=C(CCC1)P(O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C33H36N3O7P/c37-31(35-28(32(38)39)19-24-20-34-27-16-8-7-14-25(24)27)26-15-9-17-29(26)44(41,42)30(18-22-10-3-1-4-11-22)36-33(40)43-21-23-12-5-2-6-13-23/h1-8,10-14,16,20,28,30,34,41-42,44H,9,15,17-19,21H2,(H,35,37)(H,36,40)(H,38,39)/t28-,30+/m0/s1
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3n/an/an/an/an/an/an/an/a



Wroclaw University of Technology

Curated by ChEMBL


Assay Description
Inhibition of human ACE C-terminal domain expressed in CHO cells after 90 mins by fluorescence assay


J Med Chem 54: 5955-80 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM50303327
PNG
((2S)-2-((1S,2S)-2-(((R)-1-(benzyloxycarbonylamino)...)
Show SMILES OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1=C(CCC1)P(O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C33H36N3O7P/c37-31(35-28(32(38)39)19-24-20-34-27-16-8-7-14-25(24)27)26-15-9-17-29(26)44(41,42)30(18-22-10-3-1-4-11-22)36-33(40)43-21-23-12-5-2-6-13-23/h1-8,10-14,16,20,28,30,34,41-42,44H,9,15,17-19,21H2,(H,35,37)(H,36,40)(H,38,39)/t28-,30+/m0/s1
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2.50E+3n/an/an/an/an/an/an/an/a



CEA, DSV, Service d'Ingenierie Moleculaire des Proteines (SIMOPRO)

Curated by ChEMBL


Assay Description
Inhibition of human somatic ACE N-terminal domain


J Med Chem 53: 208-20 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM50303327
PNG
((2S)-2-((1S,2S)-2-(((R)-1-(benzyloxycarbonylamino)...)
Show SMILES OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1=C(CCC1)P(O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C33H36N3O7P/c37-31(35-28(32(38)39)19-24-20-34-27-16-8-7-14-25(24)27)26-15-9-17-29(26)44(41,42)30(18-22-10-3-1-4-11-22)36-33(40)43-21-23-12-5-2-6-13-23/h1-8,10-14,16,20,28,30,34,41-42,44H,9,15,17-19,21H2,(H,35,37)(H,36,40)(H,38,39)/t28-,30+/m0/s1
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1.00E+4n/an/an/an/an/an/an/an/a



Wroclaw University of Technology

Curated by ChEMBL


Assay Description
Inhibition of human ACE N-terminal domain expressed in CHO cells after 90 mins by fluorescence assay


J Med Chem 54: 5955-80 (2011)

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


(Homo sapiens (Human))
BDBM50303327
PNG
((2S)-2-((1S,2S)-2-(((R)-1-(benzyloxycarbonylamino)...)
Show SMILES OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1=C(CCC1)P(O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C33H36N3O7P/c37-31(35-28(32(38)39)19-24-20-34-27-16-8-7-14-25(24)27)26-15-9-17-29(26)44(41,42)30(18-22-10-3-1-4-11-22)36-33(40)43-21-23-12-5-2-6-13-23/h1-8,10-14,16,20,28,30,34,41-42,44H,9,15,17-19,21H2,(H,35,37)(H,36,40)(H,38,39)/t28-,30+/m0/s1
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>5.00E+4n/an/an/an/an/an/an/an/a



CEA, DSV, Service d'Ingenierie Moleculaire des Proteines (SIMOPRO)

Curated by ChEMBL


Assay Description
Inhibition of human somatic NEP


J Med Chem 53: 208-20 (2010)

More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1 (ECE1)


(Homo sapiens (Human))
BDBM50303327
PNG
((2S)-2-((1S,2S)-2-(((R)-1-(benzyloxycarbonylamino)...)
Show SMILES OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1=C(CCC1)P(O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C33H36N3O7P/c37-31(35-28(32(38)39)19-24-20-34-27-16-8-7-14-25(24)27)26-15-9-17-29(26)44(41,42)30(18-22-10-3-1-4-11-22)36-33(40)43-21-23-12-5-2-6-13-23/h1-8,10-14,16,20,28,30,34,41-42,44H,9,15,17-19,21H2,(H,35,37)(H,36,40)(H,38,39)/t28-,30+/m0/s1
UniProtKB/SwissProt

GoogleScholar
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CHEMBL
PC cid
PC sid
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Article
PubMed
>5.00E+4n/an/an/an/an/an/an/an/a



CEA, DSV, Service d'Ingenierie Moleculaire des Proteines (SIMOPRO)

Curated by ChEMBL


Assay Description
Inhibition of human somatic ECE1


J Med Chem 53: 208-20 (2010)

More data for this
Ligand-Target Pair