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3 similar compounds to monomer 50303325

Compile data set for download or QSAR
Wt: 736.7
BDBM50303324
Wt: 812.8
BDBM50303329
Wt: 804.7
BDBM50303331

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 50303324,50303329,50303331   
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))
BDBM50303324
PNG
((2S)-2-{[3-(4',5'-Dihydro-3'-phenyl-5'-isoxazolyl)...)
Show SMILES OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(CC1CC(=NO1)c1ccccc1)CP(O)(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C40H41N4O8P/c45-38(42-36(39(46)47)22-30-24-41-34-19-11-10-18-33(30)34)31(21-32-23-35(44-52-32)29-16-8-3-9-17-29)26-53(49,50)37(20-27-12-4-1-5-13-27)43-40(48)51-25-28-14-6-2-7-15-28/h1-19,24,31-32,36-37,41H,20-23,25-26H2,(H,42,45)(H,43,48)(H,46,47)(H,49,50)/t31?,32?,36-,37+/m0/s1
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13n/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
Endothelin-converting enzyme 1 (ECE1)


(Homo sapiens (Human))
BDBM50303324
PNG
((2S)-2-{[3-(4',5'-Dihydro-3'-phenyl-5'-isoxazolyl)...)
Show SMILES OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(CC1CC(=NO1)c1ccccc1)CP(O)(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C40H41N4O8P/c45-38(42-36(39(46)47)22-30-24-41-34-19-11-10-18-33(30)34)31(21-32-23-35(44-52-32)29-16-8-3-9-17-29)26-53(49,50)37(20-27-12-4-1-5-13-27)43-40(48)51-25-28-14-6-2-7-15-28/h1-19,24,31-32,36-37,41H,20-23,25-26H2,(H,42,45)(H,43,48)(H,46,47)(H,49,50)/t31?,32?,36-,37+/m0/s1
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910n/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))
BDBM50303324
PNG
((2S)-2-{[3-(4',5'-Dihydro-3'-phenyl-5'-isoxazolyl)...)
Show SMILES OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(CC1CC(=NO1)c1ccccc1)CP(O)(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C40H41N4O8P/c45-38(42-36(39(46)47)22-30-24-41-34-19-11-10-18-33(30)34)31(21-32-23-35(44-52-32)29-16-8-3-9-17-29)26-53(49,50)37(20-27-12-4-1-5-13-27)43-40(48)51-25-28-14-6-2-7-15-28/h1-19,24,31-32,36-37,41H,20-23,25-26H2,(H,42,45)(H,43,48)(H,46,47)(H,49,50)/t31?,32?,36-,37+/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 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))
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
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