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Compile Data Set for Download or QSAR

Found 1545 hits of ic50 data for polymerid = 2161,2163,50000035,50006985   
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


(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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TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme

J Med Chem 28: 328-32 (1985)


BindingDB Entry DOI: 10.7270/Q2DN45MJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50020840
PNG
(CHEMBL113276 | [Cyclopentyl-(2-mercapto-3-methoxy-...)
Show SMILES COc1cccc(C(=O)N(CC(O)=O)C2CCCC2)c1S
Show InChI InChI=1S/C15H19NO4S/c1-20-12-8-4-7-11(14(12)21)15(19)16(9-13(17)18)10-5-2-3-6-10/h4,7-8,10,21H,2-3,5-6,9H2,1H3,(H,17,18)
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme

J Med Chem 28: 328-32 (1985)


BindingDB Entry DOI: 10.7270/Q2DN45MJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50020833
PNG
(CHEMBL326137 | [(3-Chloro-2-mercapto-benzoyl)-cycl...)
Show SMILES OC(=O)CN(C1CCCC1)C(=O)c1cccc(Cl)c1S
Show InChI InChI=1S/C14H16ClNO3S/c15-11-7-3-6-10(13(11)20)14(19)16(8-12(17)18)9-4-1-2-5-9/h3,6-7,9,20H,1-2,4-5,8H2,(H,17,18)
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme

J Med Chem 28: 328-32 (1985)


BindingDB Entry DOI: 10.7270/Q2DN45MJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50020829
PNG
(CHEMBL114242 | [(2-Acetylsulfanyl-3-fluoro-benzoyl...)
Show SMILES CC(=O)Sc1c(F)cccc1C(=O)N(CC(O)=O)C1CCCC1
Show InChI InChI=1S/C16H18FNO4S/c1-10(19)23-15-12(7-4-8-13(15)17)16(22)18(9-14(20)21)11-5-2-3-6-11/h4,7-8,11H,2-3,5-6,9H2,1H3,(H,20,21)
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme

J Med Chem 28: 328-32 (1985)


BindingDB Entry DOI: 10.7270/Q2DN45MJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50020830
PNG
(CHEMBL263056 | [Cyclopentyl-(2-mercapto-3-trifluor...)
Show SMILES OC(=O)CN(C1CCCC1)C(=O)c1cccc(c1S)C(F)(F)F
Show InChI InChI=1S/C15H16F3NO3S/c16-15(17,18)11-7-3-6-10(13(11)23)14(22)19(8-12(20)21)9-4-1-2-5-9/h3,6-7,9,23H,1-2,4-5,8H2,(H,20,21)
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme

J Med Chem 28: 328-32 (1985)


BindingDB Entry DOI: 10.7270/Q2DN45MJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50020824
PNG
(CHEMBL325659 | [Cyclopentyl-(3-fluoro-2-mercapto-b...)
Show SMILES OC(=O)CN(C1CCCC1)C(=O)c1cccc(F)c1S
Show InChI InChI=1S/C14H16FNO3S/c15-11-7-3-6-10(13(11)20)14(19)16(8-12(17)18)9-4-1-2-5-9/h3,6-7,9,20H,1-2,4-5,8H2,(H,17,18)
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme

J Med Chem 28: 328-32 (1985)


BindingDB Entry DOI: 10.7270/Q2DN45MJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50020831
PNG
(CHEMBL113315 | [(2-Acetylsulfanyl-3-methyl-benzoyl...)
Show SMILES CC(=O)Sc1c(C)cccc1C(=O)N(CC(O)=O)C1CCCC1
Show InChI InChI=1S/C17H21NO4S/c1-11-6-5-9-14(16(11)23-12(2)19)17(22)18(10-15(20)21)13-7-3-4-8-13/h5-6,9,13H,3-4,7-8,10H2,1-2H3,(H,20,21)
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme

J Med Chem 28: 328-32 (1985)


BindingDB Entry DOI: 10.7270/Q2DN45MJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50020842
PNG
(CHEMBL114294 | [Cyclopentyl-(3,5-dichloro-2-mercap...)
Show SMILES OC(=O)CN(C1CCCC1)C(=O)c1cc(Cl)cc(Cl)c1S
Show InChI InChI=1S/C14H15Cl2NO3S/c15-8-5-10(13(21)11(16)6-8)14(20)17(7-12(18)19)9-3-1-2-4-9/h5-6,9,21H,1-4,7H2,(H,18,19)
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme

J Med Chem 28: 328-32 (1985)


BindingDB Entry DOI: 10.7270/Q2DN45MJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50020841
PNG
(CHEMBL324242 | [Cyclopentyl-(2-mercapto-3-methyl-b...)
Show SMILES Cc1cccc(C(=O)N(CC(O)=O)C2CCCC2)c1S
Show InChI InChI=1S/C15H19NO3S/c1-10-5-4-8-12(14(10)20)15(19)16(9-13(17)18)11-6-2-3-7-11/h4-5,8,11,20H,2-3,6-7,9H2,1H3,(H,17,18)
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme

J Med Chem 28: 328-32 (1985)


BindingDB Entry DOI: 10.7270/Q2DN45MJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50020825
PNG
(CHEMBL112168 | [Cyclopentyl-(2-mercapto-benzoyl)-a...)
Show SMILES OC(=O)CN(C1CCCC1)C(=O)c1ccccc1S
Show InChI InChI=1S/C14H17NO3S/c16-13(17)9-15(10-5-1-2-6-10)14(18)11-7-3-4-8-12(11)19/h3-4,7-8,10,19H,1-2,5-6,9H2,(H,16,17)
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme

J Med Chem 28: 328-32 (1985)


BindingDB Entry DOI: 10.7270/Q2DN45MJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50020823
PNG
(CHEMBL112477 | [(2-Acetylsulfanyl-benzoyl)-cyclope...)
Show SMILES CC(=O)Sc1ccccc1C(=O)N(CC(O)=O)C1CCCC1
Show InChI InChI=1S/C16H19NO4S/c1-11(18)22-14-9-5-4-8-13(14)16(21)17(10-15(19)20)12-6-2-3-7-12/h4-5,8-9,12H,2-3,6-7,10H2,1H3,(H,19,20)
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme

J Med Chem 28: 328-32 (1985)


BindingDB Entry DOI: 10.7270/Q2DN45MJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50020832
PNG
(CHEMBL112589 | [(4-Acetylsulfanyl-benzoyl)-cyclope...)
Show SMILES CC(=O)Sc1ccc(cc1)C(=O)N(CC(O)=O)C1CCCC1
Show InChI InChI=1S/C16H19NO4S/c1-11(18)22-14-8-6-12(7-9-14)16(21)17(10-15(19)20)13-4-2-3-5-13/h6-9,13H,2-5,10H2,1H3,(H,19,20)
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme

J Med Chem 28: 328-32 (1985)


BindingDB Entry DOI: 10.7270/Q2DN45MJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50020821
PNG
(CHEMBL113612 | [Cyclopentyl-(4-mercapto-benzoyl)-a...)
Show SMILES OC(=O)CN(C1CCCC1)C(=O)c1ccc(S)cc1
Show InChI InChI=1S/C14H17NO3S/c16-13(17)9-15(11-3-1-2-4-11)14(18)10-5-7-12(19)8-6-10/h5-8,11,19H,1-4,9H2,(H,16,17)
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme

J Med Chem 28: 328-32 (1985)


BindingDB Entry DOI: 10.7270/Q2DN45MJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50020827
PNG
(CHEMBL324898 | [Cyclopentyl-(3-mercapto-benzoyl)-a...)
Show SMILES OC(=O)CN(C1CCCC1)C(=O)c1cccc(S)c1
Show InChI InChI=1S/C14H17NO3S/c16-13(17)9-15(11-5-1-2-6-11)14(18)10-4-3-7-12(19)8-10/h3-4,7-8,11,19H,1-2,5-6,9H2,(H,16,17)
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme

J Med Chem 28: 328-32 (1985)


BindingDB Entry DOI: 10.7270/Q2DN45MJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50020838
PNG
(CHEMBL323879 | [(3-Acetylsulfanyl-benzoyl)-cyclope...)
Show SMILES CC(=O)Sc1cccc(c1)C(=O)N(CC(O)=O)C1CCCC1
Show InChI InChI=1S/C16H19NO4S/c1-11(18)22-14-8-4-5-12(9-14)16(21)17(10-15(19)20)13-6-2-3-7-13/h4-5,8-9,13H,2-3,6-7,10H2,1H3,(H,19,20)
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme

J Med Chem 28: 328-32 (1985)


BindingDB Entry DOI: 10.7270/Q2DN45MJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))		BDBM50272062
PNG
((2S,5S)-1-((S)-3-mercapto-2-methylpropanoyl)-5-(3-...)
Show SMILES C[C@H](CS)C(=O)N1[C@H](CC[C@H]1C(O)=O)SCCCc1ccccc1 |r|
Show InChI InChI=1S/C18H25NO3S2/c1-13(12-23)17(20)19-15(18(21)22)9-10-16(19)24-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,13,15-16,23H,5,8-12H2,1H3,(H,21,22)/t13-,15+,16+/m1/s1
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n/an/a 0.0290n/an/an/an/an/an/a



Santen Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of ACE (unknown origin)

Bioorg Med Chem Lett 18: 4529-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.043
BindingDB Entry DOI: 10.7270/Q2PR7VSQ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50020820
PNG
(CHEMBL112922 | [(5-Chloro-2-mercapto-benzoyl)-cycl...)
Show SMILES OC(=O)CN(C1CCCC1)C(=O)c1cc(Cl)ccc1S
Show InChI InChI=1S/C14H16ClNO3S/c15-9-5-6-12(20)11(7-9)14(19)16(8-13(17)18)10-3-1-2-4-10/h5-7,10,20H,1-4,8H2,(H,17,18)
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme

J Med Chem 28: 328-32 (1985)


BindingDB Entry DOI: 10.7270/Q2DN45MJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50280471
PNG
((R)-6-((R)-(S)-1-Carboxy-3-phenyl-propylamino)-5-o...)
Show SMILES OC(=O)[C@H](CCc1ccccc1)NC1Cc2ccccc2C2COC[C@@H](N2C1=O)C(O)=O |r|
Show InChI InChI=1S/C24H26N2O6/c27-22-19(25-18(23(28)29)11-10-15-6-2-1-3-7-15)12-16-8-4-5-9-17(16)20-13-32-14-21(24(30)31)26(20)22/h1-9,18-21,25H,10-14H2,(H,28,29)(H,30,31)/t18-,19?,20?,21+/m0/s1
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n/an/a 0.0900n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against rabbit lung Angiotensin I converting enzyme (ACE)

Bioorg Med Chem Lett 2: 579-582 (1992)


Article DOI: 10.1016/S0960-894X(01)81201-4
BindingDB Entry DOI: 10.7270/Q200021W
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))		BDBM50367879
PNG
(LISINOPRIL)
Show SMILES NCCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O |r|
Show InChI InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1
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Institute of Biomedical Chemistry of Russian Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against Angiotensin I converting enzyme (ACE) from human blood serum

J Med Chem 46: 3326-32 (2003)


Article DOI: 10.1021/jm021089h
BindingDB Entry DOI: 10.7270/Q2K07512
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Angiotensin-converting enzyme


(Homo sapiens (Human))		BDBM50367879
PNG
(LISINOPRIL)
Show SMILES NCCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O |r|
Show InChI InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1
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n/an/a 0.100n/an/an/an/an/an/a



Universit£ d'Orl£ans

Curated by ChEMBL


Assay Description
Inhibition of human serum ACE

Bioorg Med Chem 21: 7216-21 (2013)


Article DOI: 10.1016/j.bmc.2013.08.032
BindingDB Entry DOI: 10.7270/Q21N843H
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Angiotensin-converting enzyme


(Homo sapiens (Human))		BDBM50073120
PNG
((4S,6S,9aS)-6-((S)-2-Mercapto-3-phenyl-propionylam...)
Show SMILES OC(=O)[C@@H]1CCC[C@@H]2SCC[C@H](NC(=O)[C@@H](S)Cc3ccccc3)C(=O)N12 |r|
Show InChI InChI=1S/C19H24N2O4S2/c22-17(15(26)11-12-5-2-1-3-6-12)20-13-9-10-27-16-8-4-7-14(19(24)25)21(16)18(13)23/h1-3,5-6,13-16,26H,4,7-11H2,(H,20,22)(H,24,25)/t13-,14-,15-,16-/m0/s1
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Theravance Biopharma US Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ACE using Mca-BK2 as substrate preincubated for 10 mins followed by fluorogenic substrate addition and measured after...

ACS Med Chem Lett 10: 86-91 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00462
BindingDB Entry DOI: 10.7270/Q2D50R6V
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Angiotensin-converting enzyme


(Homo sapiens (Human))		BDBM50367879
PNG
(LISINOPRIL)
Show SMILES NCCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O |r|
Show InChI InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1
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TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113877
BindingDB Entry DOI: 10.7270/Q2PK0M78
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50020839
PNG
(CHEMBL324703 | [Cyclopentyl-(2-nitro-benzoyl)-amin...)
Show SMILES OC(=O)CN(C1CCCC1)C(=O)c1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C14H16N2O5/c17-13(18)9-15(10-5-1-2-6-10)14(19)11-7-3-4-8-12(11)16(20)21/h3-4,7-8,10H,1-2,5-6,9H2,(H,17,18)
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme

J Med Chem 28: 328-32 (1985)


BindingDB Entry DOI: 10.7270/Q2DN45MJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50020837
PNG
(CHEMBL114018 | [(2-Acetoxy-3,5-dichloro-benzoyl)-c...)
Show SMILES CCOC(=O)CN(C1CCCC1)C(=O)c1cc(Cl)cc(Cl)c1OC(C)=O
Show InChI InChI=1S/C18H21Cl2NO5/c1-3-25-16(23)10-21(13-6-4-5-7-13)18(24)14-8-12(19)9-15(20)17(14)26-11(2)22/h8-9,13H,3-7,10H2,1-2H3
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n/an/a 0.100n/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: 328-32 (1985)


BindingDB Entry DOI: 10.7270/Q2DN45MJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50020836
PNG
(CHEMBL115153 | N-Carboxymethyl-N-cyclopentyl-phtha...)
Show SMILES OC(=O)CN(C1CCCC1)C(=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C15H17NO5/c17-13(18)9-16(10-5-1-2-6-10)14(19)11-7-3-4-8-12(11)15(20)21/h3-4,7-8,10H,1-2,5-6,9H2,(H,17,18)(H,20,21)
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n/an/a 0.100n/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: 328-32 (1985)


BindingDB Entry DOI: 10.7270/Q2DN45MJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50020828
PNG
(CHEMBL324676 | [Cyclopentyl-(3,5-dichloro-2-hydrox...)
Show SMILES OC(=O)CN(C1CCCC1)C(=O)c1cc(Cl)cc(Cl)c1O
Show InChI InChI=1S/C14H15Cl2NO4/c15-8-5-10(13(20)11(16)6-8)14(21)17(7-12(18)19)9-3-1-2-4-9/h5-6,9,20H,1-4,7H2,(H,18,19)
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n/an/a 0.100n/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: 328-32 (1985)


BindingDB Entry DOI: 10.7270/Q2DN45MJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))		BDBM50175518
PNG
((3R,7S)-7-((R)-2-Mercapto-3-phenyl-propionylamino)...)
Show SMILES OC(=O)[C@H]1CCCC2N1C(=O)[C@H](Cc1ccccc21)NC(=O)[C@H](S)Cc1ccccc1
Show InChI InChI=1S/C24H26N2O4S/c27-22(21(31)13-15-7-2-1-3-8-15)25-18-14-16-9-4-5-10-17(16)19-11-6-12-20(24(29)30)26(19)23(18)28/h1-5,7-10,18-21,31H,6,11-14H2,(H,25,27)(H,29,30)/t18-,19?,20+,21+/m0/s1
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n/an/a 0.110n/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against angiotensin I converting enzyme

J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))		BDBM50406389
PNG
Show SMILES NCCCC[C@H](OP(O)(=O)CCCCc1ccccc1)C(=O)N(CC(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C25H33N2O8P/c26-14-6-4-11-22(35-36(31,32)15-7-5-10-19-8-2-1-3-9-19)25(30)27(17-24(28)29)20-12-13-21-23(16-20)34-18-33-21/h1-3,8-9,12-13,16,22H,4-7,10-11,14-15,17-18,26H2,(H,28,29)(H,31,32)/t22-/m0/s1
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n/an/a 0.115n/an/an/an/an/an/a



Washington University

Curated by ChEMBL


Assay Description
Inhibitory activity against angiotensin converting enzyme (ACE)

J Med Chem 36: 2390-403 (1993)


BindingDB Entry DOI: 10.7270/Q2Z320V9
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50020834
PNG
(CHEMBL325305 | [Cyclopentyl-(3-isopropyl-2-mercapt...)
Show SMILES CC(C)c1cccc(C(=O)N(CC(O)=O)C2CCCC2)c1S
Show InChI InChI=1S/C17H23NO3S/c1-11(2)13-8-5-9-14(16(13)22)17(21)18(10-15(19)20)12-6-3-4-7-12/h5,8-9,11-12,22H,3-4,6-7,10H2,1-2H3,(H,19,20)
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n/an/a 0.120n/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: 328-32 (1985)


BindingDB Entry DOI: 10.7270/Q2DN45MJ
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 0.120n/an/an/an/an/an/a



Dipartimento di Chimica

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ACE by fluorimetry

Bioorg Med Chem Lett 19: 4715-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.064
BindingDB Entry DOI: 10.7270/Q2GH9JWT
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Angiotensin-converting enzyme


(Homo sapiens (Human))		BDBM50406391
PNG
Show SMILES NCCCC[C@H](OP(O)(=O)CCCCc1ccccc1)C(=O)N1C[C@H](C[C@H]1C(O)=O)c1ccccc1
Show InChI InChI=1S/C27H37N2O6P/c28-17-9-7-16-25(35-36(33,34)18-10-8-13-21-11-3-1-4-12-21)26(30)29-20-23(19-24(29)27(31)32)22-14-5-2-6-15-22/h1-6,11-12,14-15,23-25H,7-10,13,16-20,28H2,(H,31,32)(H,33,34)/t23-,24-,25-/m0/s1
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n/an/a 0.132n/an/an/an/an/an/a



Washington University

Curated by ChEMBL


Assay Description
Inhibitory activity against angiotensin converting enzyme (ACE)

J Med Chem 36: 2390-403 (1993)


BindingDB Entry DOI: 10.7270/Q2Z320V9
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))		BDBM50272061
PNG
((2S,5S)-1-((S)-3-mercapto-2-methylpropanoyl)-5-(ph...)
Show SMILES C[C@H](CS)C(=O)N1[C@H](CC[C@H]1C(O)=O)SCCc1ccccc1 |r|
Show InChI InChI=1S/C17H23NO3S2/c1-12(11-22)16(19)18-14(17(20)21)7-8-15(18)23-10-9-13-5-3-2-4-6-13/h2-6,12,14-15,22H,7-11H2,1H3,(H,20,21)/t12-,14+,15+/m1/s1
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n/an/a 0.180n/an/an/an/an/an/a



Santen Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of ACE (unknown origin)

Bioorg Med Chem Lett 18: 4529-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.043
BindingDB Entry DOI: 10.7270/Q2PR7VSQ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))		BDBM50406942
PNG
(CHEMBL80665)
Show SMILES C[C@H](NC(CCC(=O)Nc1ccc(I)cc1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C19H24IN3O6/c1-11(17(25)23-10-2-3-15(23)19(28)29)21-14(18(26)27)8-9-16(24)22-13-6-4-12(20)5-7-13/h4-7,11,14-15,21H,2-3,8-10H2,1H3,(H,22,24)(H,26,27)(H,28,29)/t11-,14?,15-/m0/s1
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n/an/a 0.229n/an/an/an/an/an/a



Washington University

Curated by ChEMBL


Assay Description
Inhibitory activity against angiotensin converting enzyme (ACE)

J Med Chem 36: 2390-403 (1993)


BindingDB Entry DOI: 10.7270/Q2Z320V9
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))		BDBM50406908
PNG
(CHEMBL78629)
Show SMILES OC(=O)[C@@H](CCC(=O)N1[C@@H](Cc2ccccc12)C(O)=O)NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C31H31N3O8/c35-27(34-25-14-8-7-13-22(25)18-26(34)30(39)40)16-15-23(29(37)38)32-28(36)24(17-20-9-3-1-4-10-20)33-31(41)42-19-21-11-5-2-6-12-21/h1-14,23-24,26H,15-19H2,(H,32,36)(H,33,41)(H,37,38)(H,39,40)/t23-,24?,26+/m1/s1
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n/an/a 0.251n/an/an/an/an/an/a



Washington University

Curated by ChEMBL


Assay Description
Inhibitory activity against angiotensin converting enzyme (ACE)

J Med Chem 36: 2390-403 (1993)


BindingDB Entry DOI: 10.7270/Q2Z320V9
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))		BDBM50406375
PNG
(CHEMBL35682)
Show SMILES COc1ccc(cc1OC)N(CC(O)=O)C(=O)[C@H](CCCCN)OP(O)(=O)CCCCc1ccccc1
Show InChI InChI=1S/C26H37N2O8P/c1-34-22-15-14-21(18-24(22)35-2)28(19-25(29)30)26(31)23(13-6-8-16-27)36-37(32,33)17-9-7-12-20-10-4-3-5-11-20/h3-5,10-11,14-15,18,23H,6-9,12-13,16-17,19,27H2,1-2H3,(H,29,30)(H,32,33)/t23-/m0/s1
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Washington University

Curated by ChEMBL


Assay Description
Inhibitory activity against angiotensin converting enzyme (ACE)

J Med Chem 36: 2390-403 (1993)


BindingDB Entry DOI: 10.7270/Q2Z320V9
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50279824
PNG
((S)-1-((R)-3,3,3-Trifluoro-2-mercaptomethyl-propio...)
Show SMILES OC(=O)[C@@H]1CCCN1C(=O)[C@@H](CS)C(F)(F)F
Show InChI InChI=1S/C9H12F3NO3S/c10-9(11,12)5(4-17)7(14)13-3-1-2-6(13)8(15)16/h5-6,17H,1-4H2,(H,15,16)/t5-,6+/m1/s1
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was evaluated against angiotensin converting enzyme from rabbit in bovine buffered base

Bioorg Med Chem Lett 1: 581-584 (1991)


Article DOI: 10.1016/S0960-894X(01)81155-0
BindingDB Entry DOI: 10.7270/Q2GF0TZX
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))		BDBM50406392
PNG
Show SMILES NCCCC[C@H](OP(O)(=O)CCCCc1ccccc1)C(=O)N(CC(O)=O)C1CCCCC1
Show InChI InChI=1S/C24H39N2O6P/c25-17-9-7-16-22(24(29)26(19-23(27)28)21-14-5-2-6-15-21)32-33(30,31)18-10-8-13-20-11-3-1-4-12-20/h1,3-4,11-12,21-22H,2,5-10,13-19,25H2,(H,27,28)(H,30,31)/t22-/m0/s1
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n/an/a 0.295n/an/an/an/an/an/a



Washington University

Curated by ChEMBL


Assay Description
Inhibitory activity against angiotensin converting enzyme (ACE)

J Med Chem 36: 2390-403 (1993)


BindingDB Entry DOI: 10.7270/Q2Z320V9
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))		BDBM50406380
PNG
(CHEMBL284734)
Show SMILES NCCCC[C@H](OP(O)(=O)CCCCc1ccccc1)C(=O)N1[C@@H](Cc2ccccc12)C(O)=O
Show InChI InChI=1S/C25H33N2O6P/c26-16-8-6-15-23(33-34(31,32)17-9-7-12-19-10-2-1-3-11-19)24(28)27-21-14-5-4-13-20(21)18-22(27)25(29)30/h1-5,10-11,13-14,22-23H,6-9,12,15-18,26H2,(H,29,30)(H,31,32)/t22-,23-/m0/s1
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Washington University

Curated by ChEMBL


Assay Description
Inhibitory activity against angiotensin converting enzyme (ACE)

J Med Chem 36: 2390-403 (1993)


BindingDB Entry DOI: 10.7270/Q2Z320V9
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))		BDBM50084629
PNG
(1-(3-Benzoylsulfanyl-2-methyl-propionyl)-4-phenyls...)
Show SMILES C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@H](C[C@H]1C(O)=O)Sc1ccccc1
Show InChI InChI=1S/C22H23NO4S2/c1-15(14-28-22(27)16-8-4-2-5-9-16)20(24)23-13-18(12-19(23)21(25)26)29-17-10-6-3-7-11-17/h2-11,15,18-19H,12-14H2,1H3,(H,25,26)/t15-,18+,19+/m1/s1
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University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory activity against angiotensin I converting enzyme (ACE)

J Med Chem 43: 305-41 (2000)

Checked by Author
BindingDB Entry DOI: 10.7270/Q2JD4XH4
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))		BDBM50406394
PNG
Show SMILES NCCCC[C@H](OP(O)(=O)CCCCc1ccccc1)C(=O)N1C[C@H](C[C@H]1C(O)=O)C1CCCCC1
Show InChI InChI=1S/C27H43N2O6P/c28-17-9-7-16-25(35-36(33,34)18-10-8-13-21-11-3-1-4-12-21)26(30)29-20-23(19-24(29)27(31)32)22-14-5-2-6-15-22/h1,3-4,11-12,22-25H,2,5-10,13-20,28H2,(H,31,32)(H,33,34)/t23-,24-,25-/m0/s1
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n/an/a 0.490n/an/an/an/an/an/a



Washington University

Curated by ChEMBL


Assay Description
Inhibitory activity against angiotensin converting enzyme (ACE)

J Med Chem 36: 2390-403 (1993)


BindingDB Entry DOI: 10.7270/Q2Z320V9
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))		BDBM50017125
PNG
(1-[6-Amino-2-(1-carboxy-3-phenyl-propylamino)-hexa...)
Show SMILES NCCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1CC2(C[C@H]1C(O)=O)SCCS2
Show InChI InChI=1S/C23H33N3O5S2/c24-11-5-4-8-17(25-18(21(28)29)10-9-16-6-2-1-3-7-16)20(27)26-15-23(32-12-13-33-23)14-19(26)22(30)31/h1-3,6-7,17-19,25H,4-5,8-15,24H2,(H,28,29)(H,30,31)/t17-,18-,19-/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



Schering-Plough Corporation

Curated by ChEMBL


Assay Description
Compound tested in vitro for inhibition of Angiotensin I converting enzyme

J Med Chem 32: 1600-6 (1989)


BindingDB Entry DOI: 10.7270/Q2M61KVW
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))		BDBM50406369
PNG
(CHEMBL289022)
Show SMILES CS[C@@H]1C[C@H](N(C1)C(=O)[C@H](CCCCN)OP(O)(=O)CCCCc1ccccc1)C(O)=O
Show InChI InChI=1S/C22H35N2O6PS/c1-32-18-15-19(22(26)27)24(16-18)21(25)20(12-5-7-13-23)30-31(28,29)14-8-6-11-17-9-3-2-4-10-17/h2-4,9-10,18-20H,5-8,11-16,23H2,1H3,(H,26,27)(H,28,29)/t18-,19+,20+/m1/s1
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n/an/a 0.525n/an/an/an/an/an/a



Washington University

Curated by ChEMBL


Assay Description
Inhibitory activity against angiotensin converting enzyme (ACE)

J Med Chem 36: 2390-403 (1993)


BindingDB Entry DOI: 10.7270/Q2Z320V9
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))		BDBM50406370
PNG
(CHEMBL34832)
Show SMILES NCCCC[C@H](OP(O)(=O)CCCCc1ccccc1)C(=O)N1C[C@H](C[C@H]1C(O)=O)Sc1ccccc1
Show InChI InChI=1S/C27H37N2O6PS/c28-17-9-7-16-25(35-36(33,34)18-10-8-13-21-11-3-1-4-12-21)26(30)29-20-23(19-24(29)27(31)32)37-22-14-5-2-6-15-22/h1-6,11-12,14-15,23-25H,7-10,13,16-20,28H2,(H,31,32)(H,33,34)/t23-,24-,25-/m0/s1
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n/an/a 0.525n/an/an/an/an/an/a



Washington University

Curated by ChEMBL


Assay Description
Inhibitory activity against angiotensin converting enzyme (ACE)

J Med Chem 36: 2390-403 (1993)


BindingDB Entry DOI: 10.7270/Q2Z320V9
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))		BDBM50121930
PNG
(6-(1-Carboxy-3-phenyl-propylamino)-5-oxo-octahydro...)
Show SMILES OC(=O)C(CCc1ccccc1)N[C@H]1CCC[C@H]2SC[C@H](N2C1=O)C(O)=O
Show InChI InChI=1S/C19H24N2O5S/c22-17-13(7-4-8-16-21(17)15(11-27-16)19(25)26)20-14(18(23)24)10-9-12-5-2-1-3-6-12/h1-3,5-6,13-16,20H,4,7-11H2,(H,23,24)(H,25,26)/t13-,14?,15-,16+/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Angiotensin I converting enzyme (ACE) in Bothrops jararaca venom

J Med Chem 45: 5609-16 (2002)


BindingDB Entry DOI: 10.7270/Q270825W
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))		BDBM50121930
PNG
(6-(1-Carboxy-3-phenyl-propylamino)-5-oxo-octahydro...)
Show SMILES OC(=O)C(CCc1ccccc1)N[C@H]1CCC[C@H]2SC[C@H](N2C1=O)C(O)=O
Show InChI InChI=1S/C19H24N2O5S/c22-17-13(7-4-8-16-21(17)15(11-27-16)19(25)26)20-14(18(23)24)10-9-12-5-2-1-3-6-12/h1-3,5-6,13-16,20H,4,7-11H2,(H,23,24)(H,25,26)/t13-,14?,15-,16+/m0/s1
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n/an/a 0.603n/an/an/an/an/an/a



Washington University

Curated by ChEMBL


Assay Description
Inhibitory activity against angiotensin converting enzyme (ACE)

J Med Chem 36: 2390-403 (1993)


BindingDB Entry DOI: 10.7270/Q2Z320V9
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))		BDBM50406384
PNG
(CHEMBL34650)
Show SMILES NCCCC[C@H](OP(O)(=O)CCCCc1ccccc1)C(=O)N1CC2(C[C@H]1C(O)=O)SCCS2
Show InChI InChI=1S/C23H35N2O6PS2/c24-12-6-4-11-20(31-32(29,30)13-7-5-10-18-8-2-1-3-9-18)21(26)25-17-23(33-14-15-34-23)16-19(25)22(27)28/h1-3,8-9,19-20H,4-7,10-17,24H2,(H,27,28)(H,29,30)/t19-,20-/m0/s1
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n/an/a 0.631n/an/an/an/an/an/a



Washington University

Curated by ChEMBL


Assay Description
Inhibitory activity against angiotensin converting enzyme (ACE)

J Med Chem 36: 2390-403 (1993)


BindingDB Entry DOI: 10.7270/Q2Z320V9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Anopheles gambiae)		BDBM50124879
PNG
(CHEMBL3623551)
Show SMILES CCC(CC)n1cc(cn1)C(=O)C(F)(F)F
Show InChI InChI=1S/C10H13F3N2O/c1-3-8(4-2)15-6-7(5-14-15)9(16)10(11,12)13/h5-6,8H,3-4H2,1-2H3
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n/an/a 0.680n/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of recombinant Anopheles gambiae wild type AChE after 60 mins by Ellman assay

Bioorg Med Chem Lett 25: 4405-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.019
BindingDB Entry DOI: 10.7270/Q2Z60QV8
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))		BDBM50520683
PNG
(CHEMBL4476621)
Show SMILES Oc1ccccc1C(=O)NNC(=S)Nc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C14H11Cl2N3O2S/c15-10-6-5-8(7-11(10)16)17-14(22)19-18-13(21)9-3-1-2-4-12(9)20/h1-7,20H,(H,18,21)(H2,17,19,22)
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n/an/a 0.700n/an/an/an/an/an/a



Universit£ Catholique de Louvain (UCLouvain)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ACE using Abz-FRK(Dnp)-P-OH as substrate after 30 mins by fluorimetric analysis

Eur J Med Chem 159: 324-338 (2018)


Article DOI: 10.1016/j.ejmech.2018.09.067
BindingDB Entry DOI: 10.7270/Q2VM4GND
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))		BDBM50406378
PNG
(CHEMBL431707)
Show SMILES NCCCC[C@H](OP(O)(=O)CCCCc1ccccc1)C(=O)N1C[C@@H](C[C@H]1C(O)=O)Sc1ccccc1
Show InChI InChI=1S/C27H37N2O6PS/c28-17-9-7-16-25(35-36(33,34)18-10-8-13-21-11-3-1-4-12-21)26(30)29-20-23(19-24(29)27(31)32)37-22-14-5-2-6-15-22/h1-6,11-12,14-15,23-25H,7-10,13,16-20,28H2,(H,31,32)(H,33,34)/t23-,24+,25+/m1/s1
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n/an/a 0.776n/an/an/an/an/an/a



Washington University

Curated by ChEMBL


Assay Description
Inhibitory activity against angiotensin converting enzyme (ACE)

J Med Chem 36: 2390-403 (1993)


BindingDB Entry DOI: 10.7270/Q2Z320V9
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))		BDBM50406942
PNG
(CHEMBL80665)
Show SMILES C[C@H](NC(CCC(=O)Nc1ccc(I)cc1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C19H24IN3O6/c1-11(17(25)23-10-2-3-15(23)19(28)29)21-14(18(26)27)8-9-16(24)22-13-6-4-12(20)5-7-13/h4-7,11,14-15,21H,2-3,8-10H2,1H3,(H,22,24)(H,26,27)(H,28,29)/t11-,14?,15-/m0/s1
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n/an/a 0.794n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of angiotensin I converting enzyme in silico

J Med Chem 40: 3161-72 (1997)


Article DOI: 10.1021/jm970211n
BindingDB Entry DOI: 10.7270/Q2MG7QPB
More data for this
Ligand-Target Pair
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