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Compile Data Set for Download or QSAR

Found 21 hits Enz. Inhib. hit(s) with all data for entry = 50041131   
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
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50367254
PNG
(ENALAPRILAT)
Show SMILES C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/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 inhibitory activity against Angiotensin I converting enzyme


J Med Chem 28: 434-42 (1985)


Article DOI: 10.1021/jm00382a008
BindingDB Entry DOI: 10.7270/Q2RV0PVJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50405271
PNG
(CHEMBL263460)
Show SMILES CC(NC(C1CCCN1C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(O)=O)C(O)=O)C(=O)N1CCCC1C(O)=O
Show InChI InChI=1S/C33H41N5O9/c1-20(29(40)37-16-9-15-26(37)31(43)44)34-27(32(45)46)25-14-8-17-38(25)33(47)36-23(18-21-10-4-2-5-11-21)28(39)35-24(30(41)42)19-22-12-6-3-7-13-22/h2-7,10-13,20,23-27,34H,8-9,14-19H2,1H3,(H,35,39)(H,36,47)(H,41,42)(H,43,44)(H,45,46)
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n/an/a 2.90n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme


J Med Chem 28: 434-42 (1985)


Article DOI: 10.1021/jm00382a008
BindingDB Entry DOI: 10.7270/Q2RV0PVJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50405265
PNG
(CHEMBL335997)
Show SMILES CC(NC(C1CCCN1C(=O)c1ccccc1)C(O)=O)C(=O)N1CCCC1C(O)=O
Show InChI InChI=1S/C21H27N3O6/c1-13(18(25)24-12-6-10-16(24)20(27)28)22-17(21(29)30)15-9-5-11-23(15)19(26)14-7-3-2-4-8-14/h2-4,7-8,13,15-17,22H,5-6,9-12H2,1H3,(H,27,28)(H,29,30)
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n/an/a 2.90n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme


J Med Chem 28: 434-42 (1985)


Article DOI: 10.1021/jm00382a008
BindingDB Entry DOI: 10.7270/Q2RV0PVJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50405263
PNG
(CHEMBL2112768)
Show SMILES C[C@H](N[C@@H](C[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C26H31N3O6/c1-17(24(31)29-14-8-13-22(29)26(34)35)27-21(25(32)33)16-20(15-18-9-4-2-5-10-18)28-23(30)19-11-6-3-7-12-19/h2-7,9-12,17,20-22,27H,8,13-16H2,1H3,(H,28,30)(H,32,33)(H,34,35)/t17-,20-,21-,22-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme


J Med Chem 28: 434-42 (1985)


Article DOI: 10.1021/jm00382a008
BindingDB Entry DOI: 10.7270/Q2RV0PVJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50405274
PNG
(CHEMBL2111940)
Show SMILES C[C@H](N[C@H](C[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C26H31N3O6/c1-17(24(31)29-14-8-13-22(29)26(34)35)27-21(25(32)33)16-20(15-18-9-4-2-5-10-18)28-23(30)19-11-6-3-7-12-19/h2-7,9-12,17,20-22,27H,8,13-16H2,1H3,(H,28,30)(H,32,33)(H,34,35)/t17-,20-,21+,22-/m0/s1
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n/an/a 4.80n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme


J Med Chem 28: 434-42 (1985)


Article DOI: 10.1021/jm00382a008
BindingDB Entry DOI: 10.7270/Q2RV0PVJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50405259
PNG
(CHEMBL136312)
Show SMILES CC(NC(C1CCCN1C(=O)NC(Cc1ccccc1)C(O)=O)C(O)=O)C(=O)N1CCCC1C(O)=O
Show InChI InChI=1S/C24H32N4O8/c1-14(20(29)27-11-6-10-18(27)22(32)33)25-19(23(34)35)17-9-5-12-28(17)24(36)26-16(21(30)31)13-15-7-3-2-4-8-15/h2-4,7-8,14,16-19,25H,5-6,9-13H2,1H3,(H,26,36)(H,30,31)(H,32,33)(H,34,35)
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n/an/a 5.40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme


J Med Chem 28: 434-42 (1985)


Article DOI: 10.1021/jm00382a008
BindingDB Entry DOI: 10.7270/Q2RV0PVJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50405264
PNG
(CHEMBL342373)
Show SMILES CC(NC(C1CCCN1C(=O)NCC(O)=O)C(O)=O)C(=O)N1CCCC1C(O)=O
Show InChI InChI=1S/C17H26N4O8/c1-9(14(24)20-6-3-5-11(20)15(25)26)19-13(16(27)28)10-4-2-7-21(10)17(29)18-8-12(22)23/h9-11,13,19H,2-8H2,1H3,(H,18,29)(H,22,23)(H,25,26)(H,27,28)
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n/an/a 6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme


J Med Chem 28: 434-42 (1985)


Article DOI: 10.1021/jm00382a008
BindingDB Entry DOI: 10.7270/Q2RV0PVJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50405266
PNG
(CHEMBL2112769)
Show SMILES C[C@H](N[C@@H]([C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C25H29N3O6/c1-16(23(30)28-14-8-13-20(28)24(31)32)26-21(25(33)34)19(15-17-9-4-2-5-10-17)27-22(29)18-11-6-3-7-12-18/h2-7,9-12,16,19-21,26H,8,13-15H2,1H3,(H,27,29)(H,31,32)(H,33,34)/t16-,19-,20-,21-/m0/s1
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n/an/a 7.70n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme


J Med Chem 28: 434-42 (1985)


Article DOI: 10.1021/jm00382a008
BindingDB Entry DOI: 10.7270/Q2RV0PVJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50405273
PNG
(CHEMBL434617)
Show SMILES CC(NC(C1CCCN1C(=O)NC(CCCCN)C(=O)N1C(CCC1=O)C(O)=O)C(O)=O)C(=O)N1CCCC1C(O)=O
Show InChI InChI=1S/C26H40N6O10/c1-14(21(34)30-12-5-8-17(30)23(36)37)28-20(25(40)41)16-7-4-13-31(16)26(42)29-15(6-2-3-11-27)22(35)32-18(24(38)39)9-10-19(32)33/h14-18,20,28H,2-13,27H2,1H3,(H,29,42)(H,36,37)(H,38,39)(H,40,41)
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n/an/a 8.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme


J Med Chem 28: 434-42 (1985)


Article DOI: 10.1021/jm00382a008
BindingDB Entry DOI: 10.7270/Q2RV0PVJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50405262
PNG
(CHEMBL342652)
Show SMILES CC(NC(C1CCCN1C(C)=O)C(O)=O)C(=O)N1CCCC1C(O)=O
Show InChI InChI=1S/C16H25N3O6/c1-9(14(21)19-8-4-6-12(19)15(22)23)17-13(16(24)25)11-5-3-7-18(11)10(2)20/h9,11-13,17H,3-8H2,1-2H3,(H,22,23)(H,24,25)
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n/an/a 9.40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme


J Med Chem 28: 434-42 (1985)


Article DOI: 10.1021/jm00382a008
BindingDB Entry DOI: 10.7270/Q2RV0PVJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50027344
PNG
((S)-1-((S)-5-benzamido-4-oxo-6-phenylhexanoyl)pyrr...)
Show SMILES OC(=O)[C@@H]1CCCN1C(=O)CCC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1
Show InChI InChI=1S/C24H26N2O5/c27-21(13-14-22(28)26-15-7-12-20(26)24(30)31)19(16-17-8-3-1-4-9-17)25-23(29)18-10-5-2-6-11-18/h1-6,8-11,19-20H,7,12-16H2,(H,25,29)(H,30,31)/t19-,20-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme


J Med Chem 28: 434-42 (1985)


Article DOI: 10.1021/jm00382a008
BindingDB Entry DOI: 10.7270/Q2RV0PVJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50405272
PNG
(CHEMBL2112767)
Show SMILES C[C@H](N[C@@H](CNC(=O)c1ccccc1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C18H23N3O6/c1-11(16(23)21-9-5-8-14(21)18(26)27)20-13(17(24)25)10-19-15(22)12-6-3-2-4-7-12/h2-4,6-7,11,13-14,20H,5,8-10H2,1H3,(H,19,22)(H,24,25)(H,26,27)/t11-,13-,14-/m0/s1
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n/an/a 17n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme


J Med Chem 28: 434-42 (1985)


Article DOI: 10.1021/jm00382a008
BindingDB Entry DOI: 10.7270/Q2RV0PVJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(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 20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme


J Med Chem 28: 434-42 (1985)


Article DOI: 10.1021/jm00382a008
BindingDB Entry DOI: 10.7270/Q2RV0PVJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50405270
PNG
(CHEMBL2111941)
Show SMILES C[C@H](NC(CNC(=O)c1ccccc1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C18H23N3O6/c1-11(16(23)21-9-5-8-14(21)18(26)27)20-13(17(24)25)10-19-15(22)12-6-3-2-4-7-12/h2-4,6-7,11,13-14,20H,5,8-10H2,1H3,(H,19,22)(H,24,25)(H,26,27)/t11-,13?,14-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme


J Med Chem 28: 434-42 (1985)


Article DOI: 10.1021/jm00382a008
BindingDB Entry DOI: 10.7270/Q2RV0PVJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50405268
PNG
(CHEMBL2370850)
Show SMILES C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C28H40N6O7/c1-17(27(39)34-15-7-11-22(34)28(40)41)30-26(38)21(16-18-8-3-2-4-9-18)33-24(36)19(10-5-6-14-29)32-25(37)20-12-13-23(35)31-20/h2-4,8-9,17,19-22H,5-7,10-16,29H2,1H3,(H,30,38)(H,31,35)(H,32,37)(H,33,36)(H,40,41)/t17-,19-,20-,21-,22-/m0/s1
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n/an/a 50n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme


J Med Chem 28: 434-42 (1985)


Article DOI: 10.1021/jm00382a008
BindingDB Entry DOI: 10.7270/Q2RV0PVJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50405275
PNG
(CHEMBL3037879)
Show SMILES C[C@H](N[C@@H]([C@@H]1CCCN1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C14H23N3O5/c1-8(12(18)17-7-3-5-10(17)13(19)20)16-11(14(21)22)9-4-2-6-15-9/h8-11,15-16H,2-7H2,1H3,(H,19,20)(H,21,22)/t8-,9-,10-,11-/m0/s1
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n/an/a 700n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme


J Med Chem 28: 434-42 (1985)


Article DOI: 10.1021/jm00382a008
BindingDB Entry DOI: 10.7270/Q2RV0PVJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50405269
PNG
(CHEMBL2111942)
Show SMILES C[C@H](N[C@H]([C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C25H29N3O6/c1-16(23(30)28-14-8-13-20(28)24(31)32)26-21(25(33)34)19(15-17-9-4-2-5-10-17)27-22(29)18-11-6-3-7-12-18/h2-7,9-12,16,19-21,26H,8,13-15H2,1H3,(H,27,29)(H,31,32)(H,33,34)/t16-,19-,20-,21+/m0/s1
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n/an/a 1.40E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme


J Med Chem 28: 434-42 (1985)


Article DOI: 10.1021/jm00382a008
BindingDB Entry DOI: 10.7270/Q2RV0PVJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50404459
PNG
(CHEMBL28361)
Show SMILES C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C17H23N3O4/c1-11(16(22)20-9-5-8-14(20)17(23)24)19-15(21)13(18)10-12-6-3-2-4-7-12/h2-4,6-7,11,13-14H,5,8-10,18H2,1H3,(H,19,21)(H,23,24)/t11-,13-,14-/m0/s1
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n/an/a 1.40E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme


J Med Chem 28: 434-42 (1985)


Article DOI: 10.1021/jm00382a008
BindingDB Entry DOI: 10.7270/Q2RV0PVJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50405261
PNG
(CHEMBL2370854)
Show SMILES C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C24H27N3O5/c1-16(23(30)27-14-8-13-20(27)24(31)32)25-22(29)19(15-17-9-4-2-5-10-17)26-21(28)18-11-6-3-7-12-18/h2-7,9-12,16,19-20H,8,13-15H2,1H3,(H,25,29)(H,26,28)(H,31,32)/t16-,19-,20-/m0/s1
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n/an/a 2.70E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme


J Med Chem 28: 434-42 (1985)


Article DOI: 10.1021/jm00382a008
BindingDB Entry DOI: 10.7270/Q2RV0PVJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50405267
PNG
(CHEMBL2370859)
Show SMILES C[C@H](NC(=O)CCc1ccccc1)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C17H22N2O4/c1-12(16(21)19-11-5-8-14(19)17(22)23)18-15(20)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14H,5,8-11H2,1H3,(H,18,20)(H,22,23)/t12-,14-/m0/s1
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n/an/a 3.30E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme


J Med Chem 28: 434-42 (1985)


Article DOI: 10.1021/jm00382a008
BindingDB Entry DOI: 10.7270/Q2RV0PVJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50405260
PNG
(CHEMBL139523)
Show SMILES OC(=O)C1CCCN1C(=O)CCC(=O)CCc1ccccc1
Show InChI InChI=1S/C17H21NO4/c19-14(9-8-13-5-2-1-3-6-13)10-11-16(20)18-12-4-7-15(18)17(21)22/h1-3,5-6,15H,4,7-12H2,(H,21,22)
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n/an/a 2.60E+6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme


J Med Chem 28: 434-42 (1985)


Article DOI: 10.1021/jm00382a008
BindingDB Entry DOI: 10.7270/Q2RV0PVJ
More data for this
Ligand-Target Pair