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Compile Data Set for Download or QSAR

Found 20 hits Enz. Inhib. hit(s) with all data for entry = 50034780   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Neprilysin


(Rattus norvegicus (Rat))
BDBM50283607
PNG
(7-(2-Mercaptomethyl-3-phenyl-propionylamino)-hepta...)
Show SMILES OC(=O)CCCCCCNC(=O)C(CS)Cc1ccccc1
Show InChI InChI=1S/C17H25NO3S/c19-16(20)10-6-1-2-7-11-18-17(21)15(13-22)12-14-8-4-3-5-9-14/h3-5,8-9,15,22H,1-2,6-7,10-13H2,(H,18,21)(H,19,20)
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26n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition against neutral endopeptidase 24.11 (NEP) in rat kidney cortex membrane


Bioorg Med Chem Lett 4: 2673-2676 (1994)


Article DOI: 10.1016/S0960-894X(01)80694-6
BindingDB Entry DOI: 10.7270/Q2X34XXT
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme 2


(Homo sapiens (Human))
BDBM50017129
PNG
((S)-1-((S)-2-((R)-1-ethoxy-1-oxo-4-phenylbutan-2-y...)
Show SMILES CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O |r|
Show InChI InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16-,17-/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition against angiotensin converting enzyme (ACE)


Bioorg Med Chem Lett 4: 2673-2676 (1994)


Article DOI: 10.1016/S0960-894X(01)80694-6
BindingDB Entry DOI: 10.7270/Q2X34XXT
More data for this
Ligand-Target Pair
Neprilysin


(Rattus norvegicus (Rat))
BDBM21641
PNG
(2-(2-benzyl-3-sulfanylpropanamido)acetic acid | CH...)
Show SMILES OC(=O)CNC(=O)C(CS)Cc1ccccc1
Show InChI InChI=1S/C12H15NO3S/c14-11(15)7-13-12(16)10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,16)(H,14,15)
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n/an/a 6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition against neutral endopeptidase 24.11 (NEP) in rat kidney cortex membrane


Bioorg Med Chem Lett 4: 2673-2676 (1994)


Article DOI: 10.1016/S0960-894X(01)80694-6
BindingDB Entry DOI: 10.7270/Q2X34XXT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neprilysin


(Rattus norvegicus (Rat))
BDBM50283610
PNG
((3S,5S)-4-(2-Mercaptomethyl-3-phenyl-propionylamin...)
Show SMILES C[C@H](CS)C(=O)N1C[C@H](C[C@H]1C(O)=O)NC(=O)C(CS)Cc1ccccc1
Show InChI InChI=1S/C19H26N2O4S2/c1-12(10-26)18(23)21-9-15(8-16(21)19(24)25)20-17(22)14(11-27)7-13-5-3-2-4-6-13/h2-6,12,14-16,26-27H,7-11H2,1H3,(H,20,22)(H,24,25)/t12-,14?,15+,16+/m1/s1
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n/an/a 14n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition against neutral endopeptidase 24.11 (NEP) in rat kidney cortex membrane


Bioorg Med Chem Lett 4: 2673-2676 (1994)


Article DOI: 10.1016/S0960-894X(01)80694-6
BindingDB Entry DOI: 10.7270/Q2X34XXT
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50283612
PNG
((3S,5R)-4-(2-Mercaptomethyl-3-phenyl-propionylamin...)
Show SMILES C[C@H](CS)C(=O)N1C[C@@H](C[C@H]1C(O)=O)NC(=O)C(CS)Cc1ccccc1
Show InChI InChI=1S/C19H26N2O4S2/c1-12(10-26)18(23)21-9-15(8-16(21)19(24)25)20-17(22)14(11-27)7-13-5-3-2-4-6-13/h2-6,12,14-16,26-27H,7-11H2,1H3,(H,20,22)(H,24,25)/t12-,14?,15-,16+/m1/s1
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n/an/a 18n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition against angiotensin converting enzyme (ACE)


Bioorg Med Chem Lett 4: 2673-2676 (1994)


Article DOI: 10.1016/S0960-894X(01)80694-6
BindingDB Entry DOI: 10.7270/Q2X34XXT
More data for this
Ligand-Target Pair
Neprilysin


(Rattus norvegicus (Rat))
BDBM50283609
PNG
((3S,5S)-4-(3-Biphenyl-4-yl-2-mercaptomethyl-propio...)
Show SMILES C[C@H](CS)C(=O)N1C[C@H](C[C@H]1C(O)=O)NC(=O)C(CS)Cc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C25H30N2O4S2/c1-16(14-32)24(29)27-13-21(12-22(27)25(30)31)26-23(28)20(15-33)11-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h2-10,16,20-22,32-33H,11-15H2,1H3,(H,26,28)(H,30,31)/t16-,20?,21+,22+/m1/s1
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n/an/a 20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition against neutral endopeptidase 24.11 (NEP) in rat kidney cortex membrane


Bioorg Med Chem Lett 4: 2673-2676 (1994)


Article DOI: 10.1016/S0960-894X(01)80694-6
BindingDB Entry DOI: 10.7270/Q2X34XXT
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme 2


(Homo sapiens (Human))
BDBM21642
PNG
((2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolid...)
Show SMILES C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
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n/an/a 23n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition against angiotensin converting enzyme (ACE)


Bioorg Med Chem Lett 4: 2673-2676 (1994)


Article DOI: 10.1016/S0960-894X(01)80694-6
BindingDB Entry DOI: 10.7270/Q2X34XXT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50283613
PNG
((2S,4S)-1-[(S)-2-((S)-1-Carboxy-3-phenyl-propylami...)
Show SMILES C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1C[C@H](C[C@H]1C(O)=O)NC(=O)C(CS)Cc1ccccc1
Show InChI InChI=1S/C28H35N3O6S/c1-18(29-23(27(34)35)13-12-19-8-4-2-5-9-19)26(33)31-16-22(15-24(31)28(36)37)30-25(32)21(17-38)14-20-10-6-3-7-11-20/h2-11,18,21-24,29,38H,12-17H2,1H3,(H,30,32)(H,34,35)(H,36,37)/t18-,21?,22-,23-,24-/m0/s1
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n/an/a 42n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition against angiotensin converting enzyme (ACE)


Bioorg Med Chem Lett 4: 2673-2676 (1994)


Article DOI: 10.1016/S0960-894X(01)80694-6
BindingDB Entry DOI: 10.7270/Q2X34XXT
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50283611
PNG
((3S,5S)-1-[2-((S)-(S)-1-Carboxy-3-phenyl-propylami...)
Show SMILES C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1C[C@H](C[C@H]1C(O)=O)NC(=O)NC(CS)Cc1ccccc1
Show InChI InChI=1S/C28H36N4O6S/c1-18(29-23(26(34)35)13-12-19-8-4-2-5-9-19)25(33)32-16-21(15-24(32)27(36)37)30-28(38)31-22(17-39)14-20-10-6-3-7-11-20/h2-11,18,21-24,29,39H,12-17H2,1H3,(H,34,35)(H,36,37)(H2,30,31,38)/t18-,21-,22?,23-,24-/m0/s1
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n/an/a 43n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition against angiotensin converting enzyme (ACE)


Bioorg Med Chem Lett 4: 2673-2676 (1994)


Article DOI: 10.1016/S0960-894X(01)80694-6
BindingDB Entry DOI: 10.7270/Q2X34XXT
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50283610
PNG
((3S,5S)-4-(2-Mercaptomethyl-3-phenyl-propionylamin...)
Show SMILES C[C@H](CS)C(=O)N1C[C@H](C[C@H]1C(O)=O)NC(=O)C(CS)Cc1ccccc1
Show InChI InChI=1S/C19H26N2O4S2/c1-12(10-26)18(23)21-9-15(8-16(21)19(24)25)20-17(22)14(11-27)7-13-5-3-2-4-6-13/h2-6,12,14-16,26-27H,7-11H2,1H3,(H,20,22)(H,24,25)/t12-,14?,15+,16+/m1/s1
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n/an/a 87n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition against angiotensin converting enzyme (ACE)


Bioorg Med Chem Lett 4: 2673-2676 (1994)


Article DOI: 10.1016/S0960-894X(01)80694-6
BindingDB Entry DOI: 10.7270/Q2X34XXT
More data for this
Ligand-Target Pair
Neprilysin


(Rattus norvegicus (Rat))
BDBM50283608
PNG
((3S,5S)-4-[3-(1-Mercaptomethyl-2-phenyl-ethyl)-ure...)
Show SMILES C[C@H](CS)C(=O)N1C[C@H](C[C@H]1C(O)=O)NC(=O)NC(CS)Cc1ccccc1
Show InChI InChI=1S/C19H27N3O4S2/c1-12(10-27)17(23)22-9-14(8-16(22)18(24)25)20-19(26)21-15(11-28)7-13-5-3-2-4-6-13/h2-6,12,14-16,27-28H,7-11H2,1H3,(H,24,25)(H2,20,21,26)/t12-,14+,15?,16+/m1/s1
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n/an/a 118n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition against neutral endopeptidase 24.11 (NEP) in rat kidney cortex membrane


Bioorg Med Chem Lett 4: 2673-2676 (1994)


Article DOI: 10.1016/S0960-894X(01)80694-6
BindingDB Entry DOI: 10.7270/Q2X34XXT
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50283608
PNG
((3S,5S)-4-[3-(1-Mercaptomethyl-2-phenyl-ethyl)-ure...)
Show SMILES C[C@H](CS)C(=O)N1C[C@H](C[C@H]1C(O)=O)NC(=O)NC(CS)Cc1ccccc1
Show InChI InChI=1S/C19H27N3O4S2/c1-12(10-27)17(23)22-9-14(8-16(22)18(24)25)20-19(26)21-15(11-28)7-13-5-3-2-4-6-13/h2-6,12,14-16,27-28H,7-11H2,1H3,(H,24,25)(H2,20,21,26)/t12-,14+,15?,16+/m1/s1
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n/an/a 147n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition against angiotensin converting enzyme (ACE)


Bioorg Med Chem Lett 4: 2673-2676 (1994)


Article DOI: 10.1016/S0960-894X(01)80694-6
BindingDB Entry DOI: 10.7270/Q2X34XXT
More data for this
Ligand-Target Pair
Neprilysin


(Rattus norvegicus (Rat))
BDBM50283613
PNG
((2S,4S)-1-[(S)-2-((S)-1-Carboxy-3-phenyl-propylami...)
Show SMILES C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1C[C@H](C[C@H]1C(O)=O)NC(=O)C(CS)Cc1ccccc1
Show InChI InChI=1S/C28H35N3O6S/c1-18(29-23(27(34)35)13-12-19-8-4-2-5-9-19)26(33)31-16-22(15-24(31)28(36)37)30-25(32)21(17-38)14-20-10-6-3-7-11-20/h2-11,18,21-24,29,38H,12-17H2,1H3,(H,30,32)(H,34,35)(H,36,37)/t18-,21?,22-,23-,24-/m0/s1
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n/an/a 149n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition against neutral endopeptidase 24.11 (NEP) in rat kidney cortex membrane


Bioorg Med Chem Lett 4: 2673-2676 (1994)


Article DOI: 10.1016/S0960-894X(01)80694-6
BindingDB Entry DOI: 10.7270/Q2X34XXT
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50283606
PNG
((2S,4R)-1-[(S)-2-((S)-1-Carboxy-3-phenyl-propylami...)
Show SMILES C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1C[C@@H](C[C@H]1C(O)=O)NC(=O)C(CS)Cc1ccccc1
Show InChI InChI=1S/C28H35N3O6S/c1-18(29-23(27(34)35)13-12-19-8-4-2-5-9-19)26(33)31-16-22(15-24(31)28(36)37)30-25(32)21(17-38)14-20-10-6-3-7-11-20/h2-11,18,21-24,29,38H,12-17H2,1H3,(H,30,32)(H,34,35)(H,36,37)/t18-,21?,22+,23-,24-/m0/s1
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n/an/a 253n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition against angiotensin converting enzyme (ACE)


Bioorg Med Chem Lett 4: 2673-2676 (1994)


Article DOI: 10.1016/S0960-894X(01)80694-6
BindingDB Entry DOI: 10.7270/Q2X34XXT
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50283605
PNG
((3S,5R)-1-[2-((S)-(S)-1-Carboxy-3-phenyl-propylami...)
Show SMILES C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1C[C@@H](C[C@H]1C(O)=O)OC(=O)NC(CS)Cc1ccccc1
Show InChI InChI=1S/C28H35N3O7S/c1-18(29-23(26(33)34)13-12-19-8-4-2-5-9-19)25(32)31-16-22(15-24(31)27(35)36)38-28(37)30-21(17-39)14-20-10-6-3-7-11-20/h2-11,18,21-24,29,39H,12-17H2,1H3,(H,30,37)(H,33,34)(H,35,36)/t18-,21?,22+,23-,24-/m0/s1
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n/an/a 506n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition against angiotensin converting enzyme (ACE)


Bioorg Med Chem Lett 4: 2673-2676 (1994)


Article DOI: 10.1016/S0960-894X(01)80694-6
BindingDB Entry DOI: 10.7270/Q2X34XXT
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50283609
PNG
((3S,5S)-4-(3-Biphenyl-4-yl-2-mercaptomethyl-propio...)
Show SMILES C[C@H](CS)C(=O)N1C[C@H](C[C@H]1C(O)=O)NC(=O)C(CS)Cc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C25H30N2O4S2/c1-16(14-32)24(29)27-13-21(12-22(27)25(30)31)26-23(28)20(15-33)11-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h2-10,16,20-22,32-33H,11-15H2,1H3,(H,26,28)(H,30,31)/t16-,20?,21+,22+/m1/s1
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n/an/a 696n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition against angiotensin converting enzyme (ACE)


Bioorg Med Chem Lett 4: 2673-2676 (1994)


Article DOI: 10.1016/S0960-894X(01)80694-6
BindingDB Entry DOI: 10.7270/Q2X34XXT
More data for this
Ligand-Target Pair
Neprilysin


(Rattus norvegicus (Rat))
BDBM50283612
PNG
((3S,5R)-4-(2-Mercaptomethyl-3-phenyl-propionylamin...)
Show SMILES C[C@H](CS)C(=O)N1C[C@@H](C[C@H]1C(O)=O)NC(=O)C(CS)Cc1ccccc1
Show InChI InChI=1S/C19H26N2O4S2/c1-12(10-26)18(23)21-9-15(8-16(21)19(24)25)20-17(22)14(11-27)7-13-5-3-2-4-6-13/h2-6,12,14-16,26-27H,7-11H2,1H3,(H,20,22)(H,24,25)/t12-,14?,15-,16+/m1/s1
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n/an/a 849n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition against neutral endopeptidase 24.11 (NEP) in rat kidney cortex membrane


Bioorg Med Chem Lett 4: 2673-2676 (1994)


Article DOI: 10.1016/S0960-894X(01)80694-6
BindingDB Entry DOI: 10.7270/Q2X34XXT
More data for this
Ligand-Target Pair
Neprilysin


(Rattus norvegicus (Rat))
BDBM50283606
PNG
((2S,4R)-1-[(S)-2-((S)-1-Carboxy-3-phenyl-propylami...)
Show SMILES C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1C[C@@H](C[C@H]1C(O)=O)NC(=O)C(CS)Cc1ccccc1
Show InChI InChI=1S/C28H35N3O6S/c1-18(29-23(27(34)35)13-12-19-8-4-2-5-9-19)26(33)31-16-22(15-24(31)28(36)37)30-25(32)21(17-38)14-20-10-6-3-7-11-20/h2-11,18,21-24,29,38H,12-17H2,1H3,(H,30,32)(H,34,35)(H,36,37)/t18-,21?,22+,23-,24-/m0/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition against neutral endopeptidase 24.11 (NEP) in rat kidney cortex membrane


Bioorg Med Chem Lett 4: 2673-2676 (1994)


Article DOI: 10.1016/S0960-894X(01)80694-6
BindingDB Entry DOI: 10.7270/Q2X34XXT
More data for this
Ligand-Target Pair
Neprilysin


(Rattus norvegicus (Rat))
BDBM50283605
PNG
((3S,5R)-1-[2-((S)-(S)-1-Carboxy-3-phenyl-propylami...)
Show SMILES C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1C[C@@H](C[C@H]1C(O)=O)OC(=O)NC(CS)Cc1ccccc1
Show InChI InChI=1S/C28H35N3O7S/c1-18(29-23(26(33)34)13-12-19-8-4-2-5-9-19)25(32)31-16-22(15-24(31)27(35)36)38-28(37)30-21(17-39)14-20-10-6-3-7-11-20/h2-11,18,21-24,29,39H,12-17H2,1H3,(H,30,37)(H,33,34)(H,35,36)/t18-,21?,22+,23-,24-/m0/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition against neutral endopeptidase 24.11 (NEP) in rat kidney cortex membrane


Bioorg Med Chem Lett 4: 2673-2676 (1994)


Article DOI: 10.1016/S0960-894X(01)80694-6
BindingDB Entry DOI: 10.7270/Q2X34XXT
More data for this
Ligand-Target Pair
Neprilysin


(Rattus norvegicus (Rat))
BDBM50283611
PNG
((3S,5S)-1-[2-((S)-(S)-1-Carboxy-3-phenyl-propylami...)
Show SMILES C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1C[C@H](C[C@H]1C(O)=O)NC(=O)NC(CS)Cc1ccccc1
Show InChI InChI=1S/C28H36N4O6S/c1-18(29-23(26(34)35)13-12-19-8-4-2-5-9-19)25(33)32-16-21(15-24(32)27(36)37)30-28(38)31-22(17-39)14-20-10-6-3-7-11-20/h2-11,18,21-24,29,39H,12-17H2,1H3,(H,34,35)(H,36,37)(H2,30,31,38)/t18-,21-,22?,23-,24-/m0/s1
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n/an/a 1.24E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition against neutral endopeptidase 24.11 (NEP) in rat kidney cortex membrane


Bioorg Med Chem Lett 4: 2673-2676 (1994)


Article DOI: 10.1016/S0960-894X(01)80694-6
BindingDB Entry DOI: 10.7270/Q2X34XXT
More data for this
Ligand-Target Pair