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5 similar compounds to monomer 50303324

Compile data set for download or QSAR
Wt: 631.6
BDBM50287441
Wt: 631.6
BDBM50287444
Wt: 621.6
BDBM50303325
Wt: 812.8
BDBM50303329
Wt: 804.7
BDBM50303331

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 11 hits for monomerid = 50287441,50287444,50303325,50303329,50303331   
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))
BDBM50303325
PNG
((2S)-2-{[3-(4',5'-Dihydro-3'-phenyl-5'-isoxazolyl)...)
Show SMILES C[C@H](NC(=O)C(CC1CC(=NO1)c1ccccc1)CP(O)(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(O)=O
Show InChI InChI=1S/C32H36N3O8P/c1-22(31(37)38)33-30(36)26(18-27-19-28(35-43-27)25-15-9-4-10-16-25)21-44(40,41)29(17-23-11-5-2-6-12-23)34-32(39)42-20-24-13-7-3-8-14-24/h2-16,22,26-27,29H,17-21H2,1H3,(H,33,36)(H,34,39)(H,37,38)(H,40,41)/t22-,26?,27?,29+/m0/s1
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5n/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)


Article DOI: 10.1021/jm9010803
BindingDB Entry DOI: 10.7270/Q2736R06
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50303331
PNG
((2S)-2-{[3-(4',5'-Dihydro-3'-[4''-trifluoromethyl]...)
Show SMILES OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(CC1CC(=NO1)c1ccc(cc1)C(F)(F)F)CP(O)(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C41H40F3N4O8P/c42-41(43,44)31-17-15-28(16-18-31)35-22-32(56-48-35)20-30(38(49)46-36(39(50)51)21-29-23-45-34-14-8-7-13-33(29)34)25-57(53,54)37(19-26-9-3-1-4-10-26)47-40(52)55-24-27-11-5-2-6-12-27/h1-18,23,30,32,36-37,45H,19-22,24-25H2,(H,46,49)(H,47,52)(H,50,51)(H,53,54)/t30?,32?,36-,37+/m0/s1
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20n/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)


Article DOI: 10.1021/jm9010803
BindingDB Entry DOI: 10.7270/Q2736R06
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50303329
PNG
((2S)-2-{[3-(3'-[1,1'-Biphenyl]-4''-yl-4',5'-dihydr...)
Show SMILES OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(CC1CC(=NO1)c1ccc(cc1)-c1ccccc1)CP(O)(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C46H45N4O8P/c51-44(48-42(45(52)53)26-36-28-47-40-19-11-10-18-39(36)40)37(25-38-27-41(50-58-38)35-22-20-34(21-23-35)33-16-8-3-9-17-33)30-59(55,56)43(24-31-12-4-1-5-13-31)49-46(54)57-29-32-14-6-2-7-15-32/h1-23,28,37-38,42-43,47H,24-27,29-30H2,(H,48,51)(H,49,54)(H,52,53)(H,55,56)/t37?,38?,42-,43+/m0/s1
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25n/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)


Article DOI: 10.1021/jm9010803
BindingDB Entry DOI: 10.7270/Q2736R06
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM50303325
PNG
((2S)-2-{[3-(4',5'-Dihydro-3'-phenyl-5'-isoxazolyl)...)
Show SMILES C[C@H](NC(=O)C(CC1CC(=NO1)c1ccccc1)CP(O)(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(O)=O
Show InChI InChI=1S/C32H36N3O8P/c1-22(31(37)38)33-30(36)26(18-27-19-28(35-43-27)25-15-9-4-10-16-25)21-44(40,41)29(17-23-11-5-2-6-12-23)34-32(39)42-20-24-13-7-3-8-14-24/h2-16,22,26-27,29H,17-21H2,1H3,(H,33,36)(H,34,39)(H,37,38)(H,40,41)/t22-,26?,27?,29+/m0/s1
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85n/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)


Article DOI: 10.1021/jm9010803
BindingDB Entry DOI: 10.7270/Q2736R06
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1 (ECE1)


(Homo sapiens (Human))
BDBM50303325
PNG
((2S)-2-{[3-(4',5'-Dihydro-3'-phenyl-5'-isoxazolyl)...)
Show SMILES C[C@H](NC(=O)C(CC1CC(=NO1)c1ccccc1)CP(O)(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(O)=O
Show InChI InChI=1S/C32H36N3O8P/c1-22(31(37)38)33-30(36)26(18-27-19-28(35-43-27)25-15-9-4-10-16-25)21-44(40,41)29(17-23-11-5-2-6-12-23)34-32(39)42-20-24-13-7-3-8-14-24/h2-16,22,26-27,29H,17-21H2,1H3,(H,33,36)(H,34,39)(H,37,38)(H,40,41)/t22-,26?,27?,29+/m0/s1
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2.10E+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 ECE1


J Med Chem 53: 208-20 (2010)


Article DOI: 10.1021/jm9010803
BindingDB Entry DOI: 10.7270/Q2736R06
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM50303331
PNG
((2S)-2-{[3-(4',5'-Dihydro-3'-[4''-trifluoromethyl]...)
Show SMILES OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(CC1CC(=NO1)c1ccc(cc1)C(F)(F)F)CP(O)(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C41H40F3N4O8P/c42-41(43,44)31-17-15-28(16-18-31)35-22-32(56-48-35)20-30(38(49)46-36(39(50)51)21-29-23-45-34-14-8-7-13-33(29)34)25-57(53,54)37(19-26-9-3-1-4-10-26)47-40(52)55-24-27-11-5-2-6-12-27/h1-18,23,30,32,36-37,45H,19-22,24-25H2,(H,46,49)(H,47,52)(H,50,51)(H,53,54)/t30?,32?,36-,37+/m0/s1
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>5.00E+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 NEP


J Med Chem 53: 208-20 (2010)


Article DOI: 10.1021/jm9010803
BindingDB Entry DOI: 10.7270/Q2736R06
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1 (ECE1)


(Homo sapiens (Human))
BDBM50303331
PNG
((2S)-2-{[3-(4',5'-Dihydro-3'-[4''-trifluoromethyl]...)
Show SMILES OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(CC1CC(=NO1)c1ccc(cc1)C(F)(F)F)CP(O)(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C41H40F3N4O8P/c42-41(43,44)31-17-15-28(16-18-31)35-22-32(56-48-35)20-30(38(49)46-36(39(50)51)21-29-23-45-34-14-8-7-13-33(29)34)25-57(53,54)37(19-26-9-3-1-4-10-26)47-40(52)55-24-27-11-5-2-6-12-27/h1-18,23,30,32,36-37,45H,19-22,24-25H2,(H,46,49)(H,47,52)(H,50,51)(H,53,54)/t30?,32?,36-,37+/m0/s1
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>5.00E+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 ECE1


J Med Chem 53: 208-20 (2010)


Article DOI: 10.1021/jm9010803
BindingDB Entry DOI: 10.7270/Q2736R06
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM50303329
PNG
((2S)-2-{[3-(3'-[1,1'-Biphenyl]-4''-yl-4',5'-dihydr...)
Show SMILES OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(CC1CC(=NO1)c1ccc(cc1)-c1ccccc1)CP(O)(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C46H45N4O8P/c51-44(48-42(45(52)53)26-36-28-47-40-19-11-10-18-39(36)40)37(25-38-27-41(50-58-38)35-22-20-34(21-23-35)33-16-8-3-9-17-33)30-59(55,56)43(24-31-12-4-1-5-13-31)49-46(54)57-29-32-14-6-2-7-15-32/h1-23,28,37-38,42-43,47H,24-27,29-30H2,(H,48,51)(H,49,54)(H,52,53)(H,55,56)/t37?,38?,42-,43+/m0/s1
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>1.00E+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)


Article DOI: 10.1021/jm9010803
BindingDB Entry DOI: 10.7270/Q2736R06
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1 (ECE1)


(Homo sapiens (Human))
BDBM50303329
PNG
((2S)-2-{[3-(3'-[1,1'-Biphenyl]-4''-yl-4',5'-dihydr...)
Show SMILES OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(CC1CC(=NO1)c1ccc(cc1)-c1ccccc1)CP(O)(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C46H45N4O8P/c51-44(48-42(45(52)53)26-36-28-47-40-19-11-10-18-39(36)40)37(25-38-27-41(50-58-38)35-22-20-34(21-23-35)33-16-8-3-9-17-33)30-59(55,56)43(24-31-12-4-1-5-13-31)49-46(54)57-29-32-14-6-2-7-15-32/h1-23,28,37-38,42-43,47H,24-27,29-30H2,(H,48,51)(H,49,54)(H,52,53)(H,55,56)/t37?,38?,42-,43+/m0/s1
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>1.00E+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)


Article DOI: 10.1021/jm9010803
BindingDB Entry DOI: 10.7270/Q2736R06
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1 (ECE1)


(Homo sapiens (Human))
BDBM50287441
PNG
((S)-2-({1-[((S)-1-Benzyloxycarbonylamino-2-phenyl-...)
Show SMILES OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1(CP(O)(=O)[C@@H](Cc2ccccc2)NC(=O)OCc2ccccc2)CCCC1
Show InChI InChI=1S/C34H38N3O7P/c38-31(39)29(20-26-21-35-28-16-8-7-15-27(26)28)36-32(40)34(17-9-10-18-34)23-45(42,43)30(19-24-11-3-1-4-12-24)37-33(41)44-22-25-13-5-2-6-14-25/h1-8,11-16,21,29-30,35H,9-10,17-20,22-23H2,(H,36,40)(H,37,41)(H,38,39)(H,42,43)/t29-,30-/m0/s1
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n/an/a>1.00E+4n/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
Endothelin-converting enzyme 1 (ECE1)


(Homo sapiens (Human))
BDBM50287444
PNG
((S)-2-({1-[((R)-1-Benzyloxycarbonylamino-2-phenyl-...)
Show SMILES OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1(CP(O)(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)CCCC1
Show InChI InChI=1S/C34H38N3O7P/c38-31(39)29(20-26-21-35-28-16-8-7-15-27(26)28)36-32(40)34(17-9-10-18-34)23-45(42,43)30(19-24-11-3-1-4-12-24)37-33(41)44-22-25-13-5-2-6-14-25/h1-8,11-16,21,29-30,35H,9-10,17-20,22-23H2,(H,36,40)(H,37,41)(H,38,39)(H,42,43)/t29-,30+/m0/s1
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n/an/a 190n/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