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Compile Data Set for Download or QSAR

Found 13 hits Enz. Inhib. hit(s) with all data for entry = 50035875   
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 2


(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



Rorer Central Research

Curated by ChEMBL


Assay Description
In vitro inhibition of Angiotensin I converting enzyme in Hog plasma


J Med Chem 33: 1606-15 (1990)


Article DOI: 10.1021/jm00168a013
BindingDB Entry DOI: 10.7270/Q2CF9QPK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
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 5.80n/an/an/an/an/an/a



Rorer Central Research

Curated by ChEMBL


Assay Description
In vitro inhibition of Angiotensin I converting enzyme in rabbit lung


J Med Chem 33: 1606-15 (1990)


Article DOI: 10.1021/jm00168a013
BindingDB Entry DOI: 10.7270/Q2CF9QPK
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50013611
PNG
(4-(4-Amino-2-chloro-5-sulfamoyl-benzenesulfonylami...)
Show SMILES C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1C[C@H](C[C@H]1C(O)=O)NS(=O)(=O)c1cc(c(N)cc1Cl)S(N)(=O)=O
Show InChI InChI=1S/C24H30ClN5O9S2/c1-13(28-18(23(32)33)8-7-14-5-3-2-4-6-14)22(31)30-12-15(9-19(30)24(34)35)29-41(38,39)20-11-21(40(27,36)37)17(26)10-16(20)25/h2-6,10-11,13,15,18-19,28-29H,7-9,12,26H2,1H3,(H,32,33)(H,34,35)(H2,27,36,37)/t13-,15-,18-,19-/m0/s1
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n/an/a 6.5n/an/an/an/an/an/a



Rorer Central Research

Curated by ChEMBL


Assay Description
In vitro inhibition of angiotensin I converting enzyme (ACE) in rabbit lung


J Med Chem 33: 1606-15 (1990)


Article DOI: 10.1021/jm00168a013
BindingDB Entry DOI: 10.7270/Q2CF9QPK
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50013613
PNG
(3-[2-(1-Carboxy-3-phenyl-propylamino)-propionyl]-2...)
Show SMILES C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1[C@@H](CSC1c1ccc(Cl)c(c1)S(N)(=O)=O)C(O)=O
Show InChI InChI=1S/C23H26ClN3O7S2/c1-13(26-17(22(29)30)10-7-14-5-3-2-4-6-14)20(28)27-18(23(31)32)12-35-21(27)15-8-9-16(24)19(11-15)36(25,33)34/h2-6,8-9,11,13,17-18,21,26H,7,10,12H2,1H3,(H,29,30)(H,31,32)(H2,25,33,34)/t13-,17-,18-,21?/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Rorer Central Research

Curated by ChEMBL


Assay Description
In vitro inhibition of angiotensin I converting enzyme (ACE) in rabbit lung


J Med Chem 33: 1606-15 (1990)


Article DOI: 10.1021/jm00168a013
BindingDB Entry DOI: 10.7270/Q2CF9QPK
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50013616
PNG
(1-[2-(1-Carboxy-3-phenyl-propylamino)-propionyl]-4...)
Show SMILES Cl.Cl.C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1CC(C[C@H]1C(O)=O)N(C)CCC1Nc2cc(Cl)c(cc2S(=O)(=O)N1)S(N)(=O)=O
Show InChI InChI=1S/C28H37ClN6O9S2.2ClH/c1-16(31-20(27(37)38)9-8-17-6-4-3-5-7-17)26(36)35-15-18(12-22(35)28(39)40)34(2)11-10-25-32-21-13-19(29)23(45(30,41)42)14-24(21)46(43,44)33-25;;/h3-7,13-14,16,18,20,22,25,31-33H,8-12,15H2,1-2H3,(H,37,38)(H,39,40)(H2,30,41,42);2*1H/t16-,18?,20-,22-,25?;;/m0../s1
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n/an/a 18n/an/an/an/an/an/a



Rorer Central Research

Curated by ChEMBL


Assay Description
In vitro inhibition of angiotensin I converting enzyme (ACE) in rabbit lung


J Med Chem 33: 1606-15 (1990)


Article DOI: 10.1021/jm00168a013
BindingDB Entry DOI: 10.7270/Q2CF9QPK
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
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 18n/an/an/an/an/an/a



Rorer Central Research

Curated by ChEMBL


Assay Description
In vitro inhibition of Angiotensin I converting enzyme in rabbit lung


J Med Chem 33: 1606-15 (1990)


Article DOI: 10.1021/jm00168a013
BindingDB Entry DOI: 10.7270/Q2CF9QPK
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50013609
PNG
(1-[2-(1-Carboxy-3-phenyl-propylamino)-propionyl]-4...)
Show SMILES C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1C[C@@H](C[C@H]1C(O)=O)OCCC1Nc2cc(Cl)c(cc2S(=O)(=O)N1)S(N)(=O)=O
Show InChI InChI=1S/C27H34ClN5O10S2/c1-15(30-19(26(35)36)8-7-16-5-3-2-4-6-16)25(34)33-14-17(11-21(33)27(37)38)43-10-9-24-31-20-12-18(28)22(44(29,39)40)13-23(20)45(41,42)32-24/h2-6,12-13,15,17,19,21,24,30-32H,7-11,14H2,1H3,(H,35,36)(H,37,38)(H2,29,39,40)/t15-,17+,19-,21-,24?/m0/s1
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n/an/a 22n/an/an/an/an/an/a



Rorer Central Research

Curated by ChEMBL


Assay Description
In vitro inhibition of angiotensin I converting enzyme(ACE) in rabbit lung


J Med Chem 33: 1606-15 (1990)


Article DOI: 10.1021/jm00168a013
BindingDB Entry DOI: 10.7270/Q2CF9QPK
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50013608
PNG
(1-[2-(1-Carboxy-3-phenyl-propylamino)-propionyl]-4...)
Show SMILES C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1C[C@H](C[C@H]1C(O)=O)NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O
Show InChI InChI=1S/C25H28ClN5O9S2/c1-14(29-18(24(33)34)8-7-15-5-3-2-4-6-15)23(32)31-12-16(9-20(31)25(35)36)30-42(39,40)21-11-22-19(10-17(21)26)27-13-28-41(22,37)38/h2-6,10-11,13-14,16,18,20,29-30H,7-9,12H2,1H3,(H,27,28)(H,33,34)(H,35,36)/t14-,16-,18-,20-/m0/s1
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n/an/a 23n/an/an/an/an/an/a



Rorer Central Research

Curated by ChEMBL


Assay Description
In vitro inhibition of angiotensin I converting enzyme (ACE) in rabbit lung


J Med Chem 33: 1606-15 (1990)


Article DOI: 10.1021/jm00168a013
BindingDB Entry DOI: 10.7270/Q2CF9QPK
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 25n/an/an/an/an/an/a



Rorer Central Research

Curated by ChEMBL


Assay Description
In vitro inhibition of Angiotensin I converting enzyme in Hog plasma


J Med Chem 33: 1606-15 (1990)


Article DOI: 10.1021/jm00168a013
BindingDB Entry DOI: 10.7270/Q2CF9QPK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50013615
PNG
(1-[2-(1-Carboxy-3-phenyl-propylamino)-propionyl]-4...)
Show SMILES C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1CC(C[C@H]1C(O)=O)NNC(=O)c1ccc(Cl)c(c1)S(N)(=O)=O
Show InChI InChI=1S/C25H30ClN5O8S/c1-14(28-19(24(34)35)10-7-15-5-3-2-4-6-15)23(33)31-13-17(12-20(31)25(36)37)29-30-22(32)16-8-9-18(26)21(11-16)40(27,38)39/h2-6,8-9,11,14,17,19-20,28-29H,7,10,12-13H2,1H3,(H,30,32)(H,34,35)(H,36,37)(H2,27,38,39)/t14-,17?,19-,20-/m0/s1
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n/an/a 26n/an/an/an/an/an/a



Rorer Central Research

Curated by ChEMBL


Assay Description
In vitro inhibition of Angiotensin I converting enzyme in rabbit lung


J Med Chem 33: 1606-15 (1990)


Article DOI: 10.1021/jm00168a013
BindingDB Entry DOI: 10.7270/Q2CF9QPK
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50013614
PNG
(1'-[N(1S)-1-Carboxy-3-phenylpropyl]-L-alanyl]-5'-c...)
Show SMILES C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1CC2(C[C@H]1C(O)=O)Nc1cc(Cl)c(cc1S(=O)(=O)N2)S(N)(=O)=O
Show InChI InChI=1S/C24H28ClN5O9S2/c1-13(27-16(22(32)33)8-7-14-5-3-2-4-6-14)21(31)30-12-24(11-18(30)23(34)35)28-17-9-15(25)19(40(26,36)37)10-20(17)41(38,39)29-24/h2-6,9-10,13,16,18,27-29H,7-8,11-12H2,1H3,(H,32,33)(H,34,35)(H2,26,36,37)/t13-,16-,18-,24?/m0/s1
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n/an/a 85n/an/an/an/an/an/a



Rorer Central Research

Curated by ChEMBL


Assay Description
In vitro inhibition of angiotensin I converting enzyme (ACE) in rabbit lung


J Med Chem 33: 1606-15 (1990)


Article DOI: 10.1021/jm00168a013
BindingDB Entry DOI: 10.7270/Q2CF9QPK
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
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
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 800n/an/an/an/an/an/a



Rorer Central Research

Curated by ChEMBL


Assay Description
In vitro inhibition of Angiotensin I converting enzyme in rabbit lung


J Med Chem 33: 1606-15 (1990)


Article DOI: 10.1021/jm00168a013
BindingDB Entry DOI: 10.7270/Q2CF9QPK
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
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 1.20E+3n/an/an/an/an/an/a



Rorer Central Research

Curated by ChEMBL


Assay Description
In vitro inhibition of Angiotensin I converting enzyme in Hog plasma


J Med Chem 33: 1606-15 (1990)


Article DOI: 10.1021/jm00168a013
BindingDB Entry DOI: 10.7270/Q2CF9QPK
More data for this
Ligand-Target Pair