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Compile Data Set for Download or QSAR

Found 44 hits with Last Name = 'almquist' and Initial = 'rg'   
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
ACEI-ACE2


(Homo sapiens (Human))
BDBM50027142
PNG
(1-{5-[(Furan-2-carbonyl)-amino]-4-oxo-6-phenyl-hex...)
Show SMILES OC(=O)[C@@H]1CCCN1C(=O)CCC(=O)C(Cc1ccccc1)NC(=O)c1ccco1
Show InChI InChI=1S/C22H24N2O6/c25-18(10-11-20(26)24-12-4-8-17(24)22(28)29)16(14-15-6-2-1-3-7-15)23-21(27)19-9-5-13-30-19/h1-3,5-7,9,13,16-17H,4,8,10-12,14H2,(H,23,27)(H,28,29)/t16?,17-/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit the activity of Angiotensin I converting enzyme by 50%


J Med Chem 24: 964-9 (1982)


Article DOI: 10.1021/jm00140a010
BindingDB Entry DOI: 10.7270/Q2959J4Z
More data for this
Ligand-Target Pair
ACEI-ACE2


(Homo sapiens (Human))
BDBM50027132
PNG
(1-[5-Benzoylamino-6-(3,4-dimethoxy-phenyl)-4-oxo-h...)
Show SMILES COc1ccc(CC(NC(=O)c2ccccc2)C(=O)CCC(=O)N2CCC[C@H]2C(O)=O)cc1OC
Show InChI InChI=1S/C26H30N2O7/c1-34-22-12-10-17(16-23(22)35-2)15-19(27-25(31)18-7-4-3-5-8-18)21(29)11-13-24(30)28-14-6-9-20(28)26(32)33/h3-5,7-8,10,12,16,19-20H,6,9,11,13-15H2,1-2H3,(H,27,31)(H,32,33)/t19?,20-/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit the activity of Angiotensin I converting enzyme by 50%


J Med Chem 24: 964-9 (1982)


Article DOI: 10.1021/jm00140a010
BindingDB Entry DOI: 10.7270/Q2959J4Z
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50405283
PNG
(CHEMBL10521)
Show SMILES CC(CC(=O)C(Cc1ccccc1)NC(=O)C(CCCCN)NC(=O)C1CCC1)C(=O)N1CCCC1C(O)=O
Show InChI InChI=1S/C29H42N4O6/c1-19(28(37)33-16-8-14-24(33)29(38)39)17-25(34)23(18-20-9-3-2-4-10-20)32-27(36)22(13-5-6-15-30)31-26(35)21-11-7-12-21/h2-4,9-10,19,21-24H,5-8,11-18,30H2,1H3,(H,31,35)(H,32,36)(H,38,39)
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n/an/a 3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of porcine plasma Angiotensin I converting enzyme by using fluorometric assay


J Med Chem 28: 1062-6 (1985)


Article DOI: 10.1021/jm00146a014
BindingDB Entry DOI: 10.7270/Q2H996C6
More data for this
Ligand-Target Pair
ACEI-ACE2


(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 3.20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit the activity of Angiotensin I converting enzyme by 50%


J Med Chem 24: 964-9 (1982)


Article DOI: 10.1021/jm00140a010
BindingDB Entry DOI: 10.7270/Q2959J4Z
More data for this
Ligand-Target Pair
ACEI-ACE2


(Homo sapiens (Human))
BDBM50027147
PNG
(1-[5-Benzoylamino-6-(4-hydroxy-phenyl)-4-oxo-hexan...)
Show SMILES OC(=O)[C@@H]1CCCN1C(=O)CCC(=O)C(Cc1ccc(O)cc1)NC(=O)c1ccccc1
Show InChI InChI=1S/C24H26N2O6/c27-18-10-8-16(9-11-18)15-19(25-23(30)17-5-2-1-3-6-17)21(28)12-13-22(29)26-14-4-7-20(26)24(31)32/h1-3,5-6,8-11,19-20,27H,4,7,12-15H2,(H,25,30)(H,31,32)/t19?,20-/m0/s1
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n/an/a 4.70n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit the activity of Angiotensin I converting enzyme by 50%


J Med Chem 24: 964-9 (1982)


Article DOI: 10.1021/jm00140a010
BindingDB Entry DOI: 10.7270/Q2959J4Z
More data for this
Ligand-Target Pair
ACEI-ACE2


(Homo sapiens (Human))
BDBM50027144
PNG
(1-(5-Benzoylamino-4-oxo-6-pyridin-3-yl-hexanoyl)-p...)
Show SMILES OC(=O)[C@@H]1CCCN1C(=O)CCC(=O)C(Cc1cccnc1)NC(=O)c1ccccc1
Show InChI InChI=1S/C23H25N3O5/c27-20(10-11-21(28)26-13-5-9-19(26)23(30)31)18(14-16-6-4-12-24-15-16)25-22(29)17-7-2-1-3-8-17/h1-4,6-8,12,15,18-19H,5,9-11,13-14H2,(H,25,29)(H,30,31)/t18?,19-/m0/s1
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n/an/a 5.70n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit the activity of Angiotensin I converting enzyme by 50%


J Med Chem 24: 964-9 (1982)


Article DOI: 10.1021/jm00140a010
BindingDB Entry DOI: 10.7270/Q2959J4Z
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50405284
PNG
(CHEMBL274550)
Show SMILES NCCCCC(NC(=O)C1CCC1)C(=O)NC(Cc1ccccc1)C(=O)CCC(=O)N1CCCC1C(O)=O
Show InChI InChI=1S/C28H40N4O6/c29-16-5-4-12-21(30-26(35)20-10-6-11-20)27(36)31-22(18-19-8-2-1-3-9-19)24(33)14-15-25(34)32-17-7-13-23(32)28(37)38/h1-3,8-9,20-23H,4-7,10-18,29H2,(H,30,35)(H,31,36)(H,37,38)
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n/an/a 7n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of porcine plasma Angiotensin I converting enzyme by using fluorometric assay


J Med Chem 28: 1062-6 (1985)


Article DOI: 10.1021/jm00146a014
BindingDB Entry DOI: 10.7270/Q2H996C6
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50405284
PNG
(CHEMBL274550)
Show SMILES NCCCCC(NC(=O)C1CCC1)C(=O)NC(Cc1ccccc1)C(=O)CCC(=O)N1CCCC1C(O)=O
Show InChI InChI=1S/C28H40N4O6/c29-16-5-4-12-21(30-26(35)20-10-6-11-20)27(36)31-22(18-19-8-2-1-3-9-19)24(33)14-15-25(34)32-17-7-13-23(32)28(37)38/h1-3,8-9,20-23H,4-7,10-18,29H2,(H,30,35)(H,31,36)(H,37,38)
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n/an/a 7.60n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against porcine plasma Angiotensin I converting enzyme


J Med Chem 28: 1067-71 (1985)


Article DOI: 10.1021/jm00146a015
BindingDB Entry DOI: 10.7270/Q2CJ8FPX
More data for this
Ligand-Target Pair
Opioid receptor


(Mus musculus (Mouse)-MOUSE)
BDBM50001465
PNG
((S)-2-[(S)-2-(2-{2-[(S)-2-Amino-3-(4-hydroxy-pheny...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C28H37N5O7/c1-17(2)12-23(28(39)40)33-27(38)22(14-18-6-4-3-5-7-18)32-25(36)16-30-24(35)15-31-26(37)21(29)13-19-8-10-20(34)11-9-19/h3-11,17,21-23,34H,12-16,29H2,1-2H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)(H,39,40)/t21-,22-,23-/m0/s1
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n/an/a 8.40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit the specific binding of tritiated ligand [3H]DADL to opiate receptor by 50%


J Med Chem 27: 115-20 (1984)


Article DOI: 10.1021/jm00368a003
BindingDB Entry DOI: 10.7270/Q2DB842C
More data for this
Ligand-Target Pair
Opioid receptor


(Mus musculus (Mouse)-MOUSE)
BDBM21025
PNG
((2R)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydro...)
Show SMILES CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C29H39N5O7/c1-17(2)13-24(29(40)41)34-28(39)23(15-19-7-5-4-6-8-19)33-25(36)16-31-26(37)18(3)32-27(38)22(30)14-20-9-11-21(35)12-10-20/h4-12,17-18,22-24,35H,13-16,30H2,1-3H3,(H,31,37)(H,32,38)(H,33,36)(H,34,39)(H,40,41)/t18-,22+,23+,24-/m1/s1
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n/an/a 9n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit the specific binding of tritiated ligand [3H]DADL to opiate receptor by 50%


J Med Chem 27: 115-20 (1984)


Article DOI: 10.1021/jm00368a003
BindingDB Entry DOI: 10.7270/Q2DB842C
More data for this
Ligand-Target Pair
ACEI-ACE2


(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 9n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit the activity of Angiotensin I converting enzyme by 50%


J Med Chem 24: 964-9 (1982)


Article DOI: 10.1021/jm00140a010
BindingDB Entry DOI: 10.7270/Q2959J4Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ACEI-ACE2


(Homo sapiens (Human))
BDBM50027146
PNG
(1-[5-Benzoylamino-6-(4-benzyloxy-phenyl)-4-oxo-hex...)
Show SMILES OC(=O)[C@@H]1CCCN1C(=O)CCC(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)c1ccccc1
Show InChI InChI=1S/C31H32N2O6/c34-28(17-18-29(35)33-19-7-12-27(33)31(37)38)26(32-30(36)24-10-5-2-6-11-24)20-22-13-15-25(16-14-22)39-21-23-8-3-1-4-9-23/h1-6,8-11,13-16,26-27H,7,12,17-21H2,(H,32,36)(H,37,38)/t26?,27-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit the activity of Angiotensin I converting enzyme by 50%


J Med Chem 24: 964-9 (1982)


Article DOI: 10.1021/jm00140a010
BindingDB Entry DOI: 10.7270/Q2959J4Z
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50405287
PNG
(CHEMBL275702)
Show SMILES NCCCCC(NC(=O)C1CCC1)C(=O)NC(Cc1ccccc1)C(=O)CCC(=O)N1CCCC1C(=O)NO
Show InChI InChI=1S/C28H41N5O6/c29-16-5-4-12-21(30-26(36)20-10-6-11-20)27(37)31-22(18-19-8-2-1-3-9-19)24(34)14-15-25(35)33-17-7-13-23(33)28(38)32-39/h1-3,8-9,20-23,39H,4-7,10-18,29H2,(H,30,36)(H,31,37)(H,32,38)
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n/an/a 11n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against porcine plasma Angiotensin I converting enzyme


J Med Chem 28: 1067-71 (1985)


Article DOI: 10.1021/jm00146a015
BindingDB Entry DOI: 10.7270/Q2CJ8FPX
More data for this
Ligand-Target Pair
ACEI-ACE2


(Homo sapiens (Human))
BDBM50027154
PNG
(1-(5-Benzoylamino-4-oxo-6-pyridin-3-yl-hexanoyl)-p...)
Show SMILES O=C(CCC(=O)N1CCC[C@H]1C(=O)OCc1ccccc1)C(Cc1cccnc1)NC(=O)c1ccccc1
Show InChI InChI=1S/C30H31N3O5/c34-27(25(19-23-11-7-17-31-20-23)32-29(36)24-12-5-2-6-13-24)15-16-28(35)33-18-8-14-26(33)30(37)38-21-22-9-3-1-4-10-22/h1-7,9-13,17,20,25-26H,8,14-16,18-19,21H2,(H,32,36)/t25?,26-/m0/s1
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n/an/a 15n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit the activity of Angiotensin I converting enzyme by 50%


J Med Chem 24: 964-9 (1982)


Article DOI: 10.1021/jm00140a010
BindingDB Entry DOI: 10.7270/Q2959J4Z
More data for this
Ligand-Target Pair
ACEI-ACE2


(Homo sapiens (Human))
BDBM50027133
PNG
(1-{4-Oxo-6-phenyl-5-[(tetrahydro-furan-2-carbonyl)...)
Show SMILES OC(=O)[C@@H]1CCCN1C(=O)CCC(=O)C(Cc1ccccc1)NC(=O)C1CCCO1
Show InChI InChI=1S/C22H28N2O6/c25-18(10-11-20(26)24-12-4-8-17(24)22(28)29)16(14-15-6-2-1-3-7-15)23-21(27)19-9-5-13-30-19/h1-3,6-7,16-17,19H,4-5,8-14H2,(H,23,27)(H,28,29)/t16?,17-,19?/m0/s1
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n/an/a 20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit the activity of Angiotensin I converting enzyme by 50%


J Med Chem 24: 964-9 (1982)


Article DOI: 10.1021/jm00140a010
BindingDB Entry DOI: 10.7270/Q2959J4Z
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Rattus norvegicus)
BDBM50405290
PNG
(CHEMBL428883)
Show SMILES C[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)NO
Show InChI InChI=1S/C9H16N2O3S/c1-6(5-15)9(13)11-4-2-3-7(11)8(12)10-14/h6-7,14-15H,2-5H2,1H3,(H,10,12)/t6-,7-/m0/s1
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n/an/a 22n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vivo inhibitory activity against Angiotensin I converting enzyme was evaluated in renal hypertensive rats


J Med Chem 28: 1067-71 (1985)


Article DOI: 10.1021/jm00146a015
BindingDB Entry DOI: 10.7270/Q2CJ8FPX
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Rattus norvegicus)
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 vivo inhibitory activity against Angiotensin I converting enzyme was evaluated in renal hypertensive rats


J Med Chem 28: 1067-71 (1985)


Article DOI: 10.1021/jm00146a015
BindingDB Entry DOI: 10.7270/Q2CJ8FPX
More data for this
Ligand-Target Pair
ACEI-ACE2


(Homo sapiens (Human))
BDBM50027152
PNG
(2-(5-Benzoylamino-4-oxo-6-phenyl-hexanoylamino)-3-...)
Show SMILES OC(=O)[C@@H](Cc1ccccc1)NC(=O)CCC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1
Show InChI InChI=1S/C28H28N2O5/c31-25(16-17-26(32)29-24(28(34)35)19-21-12-6-2-7-13-21)23(18-20-10-4-1-5-11-20)30-27(33)22-14-8-3-9-15-22/h1-15,23-24H,16-19H2,(H,29,32)(H,30,33)(H,34,35)/t23?,24-/m1/s1
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n/an/a 28n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit the activity of Angiotensin I converting enzyme by 50%


J Med Chem 24: 964-9 (1982)


Article DOI: 10.1021/jm00140a010
BindingDB Entry DOI: 10.7270/Q2959J4Z
More data for this
Ligand-Target Pair
ACEI-ACE2


(Homo sapiens (Human))
BDBM50027153
PNG
(1-(6-Benzoylamino-5-oxo-7-phenyl-heptanoyl)-pyrrol...)
Show SMILES OC(=O)[C@@H]1CCCN1C(=O)CCCC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1
Show InChI InChI=1S/C25H28N2O5/c28-22(14-7-15-23(29)27-16-8-13-21(27)25(31)32)20(17-18-9-3-1-4-10-18)26-24(30)19-11-5-2-6-12-19/h1-6,9-12,20-21H,7-8,13-17H2,(H,26,30)(H,31,32)/t20?,21-/m0/s1
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n/an/a 42n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit the activity of Angiotensin I converting enzyme by 50%


J Med Chem 24: 964-9 (1982)


Article DOI: 10.1021/jm00140a010
BindingDB Entry DOI: 10.7270/Q2959J4Z
More data for this
Ligand-Target Pair
ACEI-ACE2


(Homo sapiens (Human))
BDBM50027150
PNG
(1-[5-(2-Methyl-benzoylamino)-4-oxo-6-phenyl-hexano...)
Show SMILES Cc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C25H28N2O5/c1-17-8-5-6-11-19(17)24(30)26-20(16-18-9-3-2-4-10-18)22(28)13-14-23(29)27-15-7-12-21(27)25(31)32/h2-6,8-11,20-21H,7,12-16H2,1H3,(H,26,30)(H,31,32)/t20?,21-/m0/s1
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n/an/a 46n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit the activity of Angiotensin I converting enzyme by 50%


J Med Chem 24: 964-9 (1982)


Article DOI: 10.1021/jm00140a010
BindingDB Entry DOI: 10.7270/Q2959J4Z
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50027141
PNG
(1-(5-Benzoylamino-4-oxo-6-phenyl-hexanoyl)-pyrroli...)
Show SMILES OC(=O)[C@@H]1CCCN1C(=O)CCC(=O)C(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 70n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against porcine plasma Angiotensin I converting enzyme


J Med Chem 28: 1067-71 (1985)


Article DOI: 10.1021/jm00146a015
BindingDB Entry DOI: 10.7270/Q2CJ8FPX
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 70n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of porcine plasma Angiotensin I converting enzyme by using fluorometric assay


J Med Chem 28: 1062-6 (1985)


Article DOI: 10.1021/jm00146a014
BindingDB Entry DOI: 10.7270/Q2H996C6
More data for this
Ligand-Target Pair
Opioid receptor


(Mus musculus (Mouse)-MOUSE)
BDBM50001465
PNG
((S)-2-[(S)-2-(2-{2-[(S)-2-Amino-3-(4-hydroxy-pheny...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C28H37N5O7/c1-17(2)12-23(28(39)40)33-27(38)22(14-18-6-4-3-5-7-18)32-25(36)16-30-24(35)15-31-26(37)21(29)13-19-8-10-20(34)11-9-19/h3-11,17,21-23,34H,12-16,29H2,1-2H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)(H,39,40)/t21-,22-,23-/m0/s1
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n/an/a 75n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit the specific binding of tritiated ligand [3H]-naloxone to opiate receptor by 50%


J Med Chem 27: 115-20 (1984)


Article DOI: 10.1021/jm00368a003
BindingDB Entry DOI: 10.7270/Q2DB842C
More data for this
Ligand-Target Pair
ACEI-ACE2


(Homo sapiens (Human))
BDBM50027148
PNG
(1-(5-Benzoylamino-4-oxo-6-phenyl-hexanoyl)-pyrroli...)
Show SMILES COC(=O)[C@@H]1CCCN1C(=O)CCC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1
Show InChI InChI=1S/C25H28N2O5/c1-32-25(31)21-13-8-16-27(21)23(29)15-14-22(28)20(17-18-9-4-2-5-10-18)26-24(30)19-11-6-3-7-12-19/h2-7,9-12,20-21H,8,13-17H2,1H3,(H,26,30)/t20?,21-/m0/s1
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n/an/a 82n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit the activity of Angiotensin I converting enzyme by 50%


J Med Chem 24: 964-9 (1982)


Article DOI: 10.1021/jm00140a010
BindingDB Entry DOI: 10.7270/Q2959J4Z
More data for this
Ligand-Target Pair
ACEI-ACE2


(Homo sapiens (Human))
BDBM50027140
PNG
(1-[5-Benzoylamino-6-(4-benzyloxy-phenyl)-4-oxo-hex...)
Show SMILES O=C(CCC(=O)N1CCC[C@H]1C(=O)OCc1ccccc1)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)c1ccccc1
Show InChI InChI=1S/C38H38N2O6/c41-35(22-23-36(42)40-24-10-17-34(40)38(44)46-27-30-13-6-2-7-14-30)33(39-37(43)31-15-8-3-9-16-31)25-28-18-20-32(21-19-28)45-26-29-11-4-1-5-12-29/h1-9,11-16,18-21,33-34H,10,17,22-27H2,(H,39,43)/t33?,34-/m0/s1
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n/an/a 86n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit the activity of Angiotensin I converting enzyme by 50%


J Med Chem 24: 964-9 (1982)


Article DOI: 10.1021/jm00140a010
BindingDB Entry DOI: 10.7270/Q2959J4Z
More data for this
Ligand-Target Pair
ACEI-ACE2


(Homo sapiens (Human))
BDBM50027134
PNG
(1-(5-Benzoylamino-4-oxo-6-phenyl-hexanoyl)-pyrroli...)
Show SMILES NC(=O)[C@@H]1CCCN1C(=O)CCC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1
Show InChI InChI=1S/C24H27N3O4/c25-23(30)20-12-7-15-27(20)22(29)14-13-21(28)19(16-17-8-3-1-4-9-17)26-24(31)18-10-5-2-6-11-18/h1-6,8-11,19-20H,7,12-16H2,(H2,25,30)(H,26,31)/t19?,20-/m0/s1
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n/an/a 150n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit the activity of Angiotensin I converting enzyme by 50%


J Med Chem 24: 964-9 (1982)


Article DOI: 10.1021/jm00140a010
BindingDB Entry DOI: 10.7270/Q2959J4Z
More data for this
Ligand-Target Pair
ACEI-ACE2


(Homo sapiens (Human))
BDBM50027149
PNG
(2-(5-Benzoylamino-4-oxo-6-phenyl-hexanoylamino)-3-...)
Show SMILES O=C(CCC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1)NC(Cc1ccccc1)C(=O)OCc1ccccc1
Show InChI InChI=1S/C35H34N2O5/c38-32(30(23-26-13-5-1-6-14-26)37-34(40)29-19-11-4-12-20-29)21-22-33(39)36-31(24-27-15-7-2-8-16-27)35(41)42-25-28-17-9-3-10-18-28/h1-20,30-31H,21-25H2,(H,36,39)(H,37,40)
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n/an/a 180n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit the activity of Angiotensin I converting enzyme by 50%


J Med Chem 24: 964-9 (1982)


Article DOI: 10.1021/jm00140a010
BindingDB Entry DOI: 10.7270/Q2959J4Z
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Rattus norvegicus)
BDBM50018792
PNG
((L)-1-(3-Mercapto-propionyl)-pyrrolidine-2-carboxy...)
Show SMILES OC(=O)[C@@H]1CCCN1C(=O)CCS
Show InChI InChI=1S/C8H13NO3S/c10-7(3-5-13)9-4-1-2-6(9)8(11)12/h6,13H,1-5H2,(H,11,12)/t6-/m0/s1
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n/an/a 200n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vivo inhibitory activity against Angiotensin I converting enzyme was evaluated in renal hypertensive rats


J Med Chem 28: 1067-71 (1985)


Article DOI: 10.1021/jm00146a015
BindingDB Entry DOI: 10.7270/Q2CJ8FPX
More data for this
Ligand-Target Pair
ACEI-ACE2


(Homo sapiens (Human))
BDBM50027145
PNG
(1-(5-Benzyloxycarbonylamino-4-oxo-6-phenyl-hexanoy...)
Show SMILES OC(=O)[C@@H]1CCCN1C(=O)CCC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C25H28N2O6/c28-22(13-14-23(29)27-15-7-12-21(27)24(30)31)20(16-18-8-3-1-4-9-18)26-25(32)33-17-19-10-5-2-6-11-19/h1-6,8-11,20-21H,7,12-17H2,(H,26,32)(H,30,31)/t20?,21-/m0/s1
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n/an/a 240n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit the activity of Angiotensin I converting enzyme by 50%


J Med Chem 24: 964-9 (1982)


Article DOI: 10.1021/jm00140a010
BindingDB Entry DOI: 10.7270/Q2959J4Z
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Rattus norvegicus)
BDBM50405288
PNG
(CHEMBL274068)
Show SMILES C[C@@H](CS)C(=O)N1CCC[C@H]1c1nnn[nH]1
Show InChI InChI=1S/C9H15N5OS/c1-6(5-16)9(15)14-4-2-3-7(14)8-10-12-13-11-8/h6-7,16H,2-5H2,1H3,(H,10,11,12,13)/t6-,7-/m0/s1
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n/an/a 260n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vivo inhibitory activity against Angiotensin I converting enzyme was evaluated in renal hypertensive rats


J Med Chem 28: 1067-71 (1985)


Article DOI: 10.1021/jm00146a015
BindingDB Entry DOI: 10.7270/Q2CJ8FPX
More data for this
Ligand-Target Pair
ACEI-ACE2


(Homo sapiens (Human))
BDBM50027151
PNG
(1-(5-Benzoylamino-4-oxo-hexanoyl)-pyrrolidine-2-ca...)
Show SMILES CC(NC(=O)c1ccccc1)C(=O)CCC(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C18H22N2O5/c1-12(19-17(23)13-6-3-2-4-7-13)15(21)9-10-16(22)20-11-5-8-14(20)18(24)25/h2-4,6-7,12,14H,5,8-11H2,1H3,(H,19,23)(H,24,25)/t12?,14-/m0/s1
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n/an/a 300n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit the activity of Angiotensin I converting enzyme by 50%


J Med Chem 24: 964-9 (1982)


Article DOI: 10.1021/jm00140a010
BindingDB Entry DOI: 10.7270/Q2959J4Z
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 300n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of porcine plasma Angiotensin I converting enzyme by using fluorometric assay


J Med Chem 28: 1062-6 (1985)


Article DOI: 10.1021/jm00146a014
BindingDB Entry DOI: 10.7270/Q2H996C6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ACEI-ACE2


(Homo sapiens (Human))
BDBM50027143
PNG
(1-(5-Acetylamino-4-oxo-6-phenyl-hexanoyl)-pyrrolid...)
Show SMILES CC(=O)NC(Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C19H24N2O5/c1-13(22)20-15(12-14-6-3-2-4-7-14)17(23)9-10-18(24)21-11-5-8-16(21)19(25)26/h2-4,6-7,15-16H,5,8-12H2,1H3,(H,20,22)(H,25,26)/t15?,16-/m0/s1
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n/an/a 330n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit the activity of Angiotensin I converting enzyme by 50%


J Med Chem 24: 964-9 (1982)


Article DOI: 10.1021/jm00140a010
BindingDB Entry DOI: 10.7270/Q2959J4Z
More data for this
Ligand-Target Pair
ACEI-ACE2


(Homo sapiens (Human))
BDBM50027138
PNG
(1-(5-Benzoylamino-4-oxo-6-phenyl-hexanoyl)-4-hydro...)
Show SMILES OC1C[C@H](N(C1)C(=O)CCC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1)C(O)=O
Show InChI InChI=1S/C24H26N2O6/c27-18-14-20(24(31)32)26(15-18)22(29)12-11-21(28)19(13-16-7-3-1-4-8-16)25-23(30)17-9-5-2-6-10-17/h1-10,18-20,27H,11-15H2,(H,25,30)(H,31,32)/t18?,19?,20-/m0/s1
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n/an/a 540n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit the activity of Angiotensin I converting enzyme by 50%


J Med Chem 24: 964-9 (1982)


Article DOI: 10.1021/jm00140a010
BindingDB Entry DOI: 10.7270/Q2959J4Z
More data for this
Ligand-Target Pair
ACEI-ACE2


(Homo sapiens (Human))
BDBM50027137
PNG
(1-(5-Benzoylamino-4-hydroxyimino-6-phenyl-hexanoyl...)
Show SMILES ONC(CCC(=O)N1CCC[C@H]1C(O)=O)=C(Cc1ccccc1)NC(=O)c1ccccc1
Show InChI InChI=1S/C24H27N3O5/c28-22(27-15-7-12-21(27)24(30)31)14-13-19(26-32)20(16-17-8-3-1-4-9-17)25-23(29)18-10-5-2-6-11-18/h1-6,8-11,21,26,32H,7,12-16H2,(H,25,29)(H,30,31)/t21-/m0/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit the activity of Angiotensin I converting enzyme by 50%


J Med Chem 24: 964-9 (1982)


Article DOI: 10.1021/jm00140a010
BindingDB Entry DOI: 10.7270/Q2959J4Z
More data for this
Ligand-Target Pair
ACEI-ACE2


(Homo sapiens (Human))
BDBM50027139
PNG
(1-[5-(2-Methyl-benzoylamino)-4-oxo-6-phenyl-hexano...)
Show SMILES Cc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@H]1C(=O)OCc1ccccc1
Show InChI InChI=1S/C32H34N2O5/c1-23-11-8-9-16-26(23)31(37)33-27(21-24-12-4-2-5-13-24)29(35)18-19-30(36)34-20-10-17-28(34)32(38)39-22-25-14-6-3-7-15-25/h2-9,11-16,27-28H,10,17-22H2,1H3,(H,33,37)/t27?,28-/m0/s1
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n/an/a 1.60E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit the activity of Angiotensin I converting enzyme by 50%


J Med Chem 24: 964-9 (1982)


Article DOI: 10.1021/jm00140a010
BindingDB Entry DOI: 10.7270/Q2959J4Z
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50405285
PNG
(CHEMBL274553)
Show SMILES ONC(=O)C1CCCN1C(=O)CCC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1
Show InChI InChI=1S/C24H27N3O5/c28-21(13-14-22(29)27-15-7-12-20(27)24(31)26-32)19(16-17-8-3-1-4-9-17)25-23(30)18-10-5-2-6-11-18/h1-6,8-11,19-20,32H,7,12-16H2,(H,25,30)(H,26,31)
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n/an/a 1.60E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against porcine plasma Angiotensin I converting enzyme


J Med Chem 28: 1067-71 (1985)


Article DOI: 10.1021/jm00146a015
BindingDB Entry DOI: 10.7270/Q2CJ8FPX
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Rattus norvegicus)
BDBM50405291
PNG
(CHEMBL274333)
Show SMILES OP(O)(=O)C1CCCN1C(=O)CCS
Show InChI InChI=1S/C7H14NO4PS/c9-6(3-5-14)8-4-1-2-7(8)13(10,11)12/h7,14H,1-5H2,(H2,10,11,12)
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n/an/a 1.70E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vivo inhibitory activity against Angiotensin I converting enzyme was evaluated in renal hypertensive rats


J Med Chem 28: 1067-71 (1985)


Article DOI: 10.1021/jm00146a015
BindingDB Entry DOI: 10.7270/Q2CJ8FPX
More data for this
Ligand-Target Pair
ACEI-ACE2


(Homo sapiens (Human))
BDBM50027135
PNG
(1-[5-Benzoylamino-6-(4-benzyloxy-phenyl)-4-oxo-hex...)
Show SMILES CC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)CCC(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)c1ccccc1
Show InChI InChI=1S/C35H40N2O6/c1-35(2,3)43-34(41)30-15-10-22-37(30)32(39)21-20-31(38)29(36-33(40)27-13-8-5-9-14-27)23-25-16-18-28(19-17-25)42-24-26-11-6-4-7-12-26/h4-9,11-14,16-19,29-30H,10,15,20-24H2,1-3H3,(H,36,40)/t29?,30-/m0/s1
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n/an/a 8.60E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit the activity of Angiotensin I converting enzyme by 50%


J Med Chem 24: 964-9 (1982)


Article DOI: 10.1021/jm00140a010
BindingDB Entry DOI: 10.7270/Q2959J4Z
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50405286
PNG
(CHEMBL10973)
Show SMILES O=C(CCC(=O)N1CCCC1c1nnn[nH]1)C(Cc1ccccc1)NC(=O)c1ccccc1
Show InChI InChI=1S/C24H26N6O3/c31-21(13-14-22(32)30-15-7-12-20(30)23-26-28-29-27-23)19(16-17-8-3-1-4-9-17)25-24(33)18-10-5-2-6-11-18/h1-6,8-11,19-20H,7,12-16H2,(H,25,33)(H,26,27,28,29)
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n/an/a 2.20E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against porcine plasma Angiotensin I converting enzyme


J Med Chem 28: 1067-71 (1985)


Article DOI: 10.1021/jm00146a015
BindingDB Entry DOI: 10.7270/Q2CJ8FPX
More data for this
Ligand-Target Pair
ACEI-ACE2


(Homo sapiens (Human))
BDBM50027136
PNG
(1-(5-Amino-4-oxo-6-phenyl-hexanoyl)-pyrrolidine-2-...)
Show SMILES NC(Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C17H22N2O4/c18-13(11-12-5-2-1-3-6-12)15(20)8-9-16(21)19-10-4-7-14(19)17(22)23/h1-3,5-6,13-14H,4,7-11,18H2,(H,22,23)/t13?,14-/m0/s1
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n/an/a 2.50E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit the activity of Angiotensin I converting enzyme by 50%


J Med Chem 24: 964-9 (1982)


Article DOI: 10.1021/jm00140a010
BindingDB Entry DOI: 10.7270/Q2959J4Z
More data for this
Ligand-Target Pair
Opioid receptor


(Mus musculus (Mouse)-MOUSE)
BDBM50225256
PNG
(CHEMBL19048)
Show SMILES CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CCC(=O)CCC(=O)C(N)Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C30H39N3O7/c1-19(2)16-26(30(39)40)33-29(38)25(18-20-6-4-3-5-7-20)32-28(37)15-13-23(35)12-14-27(36)24(31)17-21-8-10-22(34)11-9-21/h3-11,19,24-26,34H,12-18,31H2,1-2H3,(H,32,37)(H,33,38)(H,39,40)
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n/an/a 3.30E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit the specific binding of tritiated ligand [3H]DADL to opiate receptor by 50%


J Med Chem 27: 115-20 (1984)


Article DOI: 10.1021/jm00368a003
BindingDB Entry DOI: 10.7270/Q2DB842C
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50405289
PNG
(CHEMBL10690)
Show SMILES OP(O)(=O)C1CCCN1C(=O)CCC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1
Show InChI InChI=1S/C23H27N2O6P/c26-20(13-14-21(27)25-15-7-12-22(25)32(29,30)31)19(16-17-8-3-1-4-9-17)24-23(28)18-10-5-2-6-11-18/h1-6,8-11,19,22H,7,12-16H2,(H,24,28)(H2,29,30,31)
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n/an/a 1.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against porcine plasma Angiotensin I converting enzyme


J Med Chem 28: 1067-71 (1985)


Article DOI: 10.1021/jm00146a015
BindingDB Entry DOI: 10.7270/Q2CJ8FPX
More data for this
Ligand-Target Pair
Opioid receptor


(Mus musculus (Mouse)-MOUSE)
BDBM50225256
PNG
(CHEMBL19048)
Show SMILES CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CCC(=O)CCC(=O)C(N)Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C30H39N3O7/c1-19(2)16-26(30(39)40)33-29(38)25(18-20-6-4-3-5-7-20)32-28(37)15-13-23(35)12-14-27(36)24(31)17-21-8-10-22(34)11-9-21/h3-11,19,24-26,34H,12-18,31H2,1-2H3,(H,32,37)(H,33,38)(H,39,40)
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n/an/a 1.80E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit the specific binding of tritiated ligand [3H]naloxone to opiate receptor by 50%


J Med Chem 27: 115-20 (1984)


Article DOI: 10.1021/jm00368a003
BindingDB Entry DOI: 10.7270/Q2DB842C
More data for this
Ligand-Target Pair