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Articleid 50034729

Compile data set for download or QSAR
Found 11 hits of Enzyme Inhibition Constant Data   
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))		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 30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against Angiotensin I converting enzyme

Bioorg Med Chem Lett 3: 1953-1958 (1993)


Article DOI: 10.1016/S0960-894X(01)80994-X
BindingDB Entry DOI: 10.7270/Q2057GD5
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Thermolysin


(Bacillus thermoproteolyticus)		BDBM50035235
PNG
(CHEMBL2372437 | N-[1-(Carbamoylmethyl-carbamoyl)-e...)
Show SMILES CC(C)C[C@H](C(=O)NO)C(=O)N[C@@H](C)C(=O)NCC(N)=O |r|
Show InChI InChI=1S/C12H22N4O5/c1-6(2)4-8(12(20)16-21)11(19)15-7(3)10(18)14-5-9(13)17/h6-8,21H,4-5H2,1-3H3,(H2,13,17)(H,14,18)(H,15,19)(H,16,20)/t7-,8-/m0/s1
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n/an/a 64n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested in vitro for inhibitory activity against thermolysin

Bioorg Med Chem Lett 3: 1953-1958 (1993)


Article DOI: 10.1016/S0960-894X(01)80994-X
BindingDB Entry DOI: 10.7270/Q2057GD5
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1


(Homo sapiens (Human))		BDBM50251742
PNG
((3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydro...)
Show SMILES CC(C)C[C@H](NP(O)(=O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r|
Show InChI InChI=1S/C23H34N3O10P/c1-11(2)8-16(26-37(33,34)36-23-20(29)19(28)18(27)12(3)35-23)21(30)25-17(22(31)32)9-13-10-24-15-7-5-4-6-14(13)15/h4-7,10-12,16-20,23-24,27-29H,8-9H2,1-3H3,(H,25,30)(H,31,32)(H2,26,33,34)/t12-,16-,17-,18-,19+,20+,23-/m0/s1
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n/an/a 4.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of putative Endothelin-converting enzyme partially purified from rabbit lung membranes

Bioorg Med Chem Lett 3: 1953-1958 (1993)


Article DOI: 10.1016/S0960-894X(01)80994-X
BindingDB Entry DOI: 10.7270/Q2057GD5
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Endothelin-converting enzyme 1


(Homo sapiens (Human))		BDBM50280860
PNG
((S)-2-((S)-2-Benzyloxycarbonylamino-3-mercapto-pro...)
Show SMILES COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CS)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C18H26N2O5S/c1-12(2)9-14(17(22)24-3)19-16(21)15(11-26)20-18(23)25-10-13-7-5-4-6-8-13/h4-8,12,14-15,26H,9-11H2,1-3H3,(H,19,21)(H,20,23)/t14-,15+/m0/s1
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n/an/a 4.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of putative Endothelin-converting enzyme partially purified from rabbit lung membranes

Bioorg Med Chem Lett 3: 1953-1958 (1993)


Article DOI: 10.1016/S0960-894X(01)80994-X
BindingDB Entry DOI: 10.7270/Q2057GD5
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1


(Homo sapiens (Human))		BDBM50280859
PNG
((S)-3-(1H-Indol-3-yl)-2-(2-mercaptomethyl-4-methyl...)
Show SMILES CC(C)CC(CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C18H24N2O3S/c1-11(2)7-13(10-24)17(21)20-16(18(22)23)8-12-9-19-15-6-4-3-5-14(12)15/h3-6,9,11,13,16,19,24H,7-8,10H2,1-2H3,(H,20,21)(H,22,23)/t13?,16-/m0/s1
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n/an/a 1.20E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of putative Endothelin-converting enzyme partially purified from rabbit lung membranes

Bioorg Med Chem Lett 3: 1953-1958 (1993)


Article DOI: 10.1016/S0960-894X(01)80994-X
BindingDB Entry DOI: 10.7270/Q2057GD5
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1


(Homo sapiens (Human))		BDBM50280866
PNG
((S)-2-(2-Hydroxycarbamoyl-4-methyl-pentanoylamino)...)
Show SMILES CC(C)CC(C(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C18H23N3O5/c1-10(2)7-13(17(23)21-26)16(22)20-15(18(24)25)8-11-9-19-14-6-4-3-5-12(11)14/h3-6,9-10,13,15,19,26H,7-8H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)/t13?,15-/m0/s1
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n/an/a 2.40E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of putative Endothelin-converting enzyme partially purified from rabbit lung membranes

Bioorg Med Chem Lett 3: 1953-1958 (1993)


Article DOI: 10.1016/S0960-894X(01)80994-X
BindingDB Entry DOI: 10.7270/Q2057GD5
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1


(Homo sapiens (Human))		BDBM50280861
PNG
((S)-2-((R)-2-Benzyloxycarbonylamino-3-mercapto-pro...)
Show SMILES OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C22H23N3O5S/c26-20(19(13-31)25-22(29)30-12-14-6-2-1-3-7-14)24-18(21(27)28)10-15-11-23-17-9-5-4-8-16(15)17/h1-9,11,18-19,23,31H,10,12-13H2,(H,24,26)(H,25,29)(H,27,28)/t18-,19-/m0/s1
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n/an/a 3.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of putative Endothelin-converting enzyme partially purified from rabbit lung membranes

Bioorg Med Chem Lett 3: 1953-1958 (1993)


Article DOI: 10.1016/S0960-894X(01)80994-X
BindingDB Entry DOI: 10.7270/Q2057GD5
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1


(Homo sapiens (Human))		BDBM50280862
PNG
(2-[(S)-2-((R)-2-Benzyloxycarbonylamino-3-mercapto-...)
Show SMILES COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C29H36N4O6S/c1-18(2)13-23(31-27(35)25(17-40)33-29(37)39-16-19-9-5-4-6-10-19)26(34)32-24(28(36)38-3)14-20-15-30-22-12-8-7-11-21(20)22/h4-12,15,18,23-25,30,40H,13-14,16-17H2,1-3H3,(H,31,35)(H,32,34)(H,33,37)/t23-,24-,25-/m0/s1
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n/an/a 3.10E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of putative Endothelin-converting enzyme partially purified from rabbit lung membranes

Bioorg Med Chem Lett 3: 1953-1958 (1993)


Article DOI: 10.1016/S0960-894X(01)80994-X
BindingDB Entry DOI: 10.7270/Q2057GD5
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1


(Homo sapiens (Human))		BDBM50280864
PNG
((S)-2-[2-((R)-Benzyloxycarbonylamino)-3-mercapto-p...)
Show SMILES COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C23H25N3O5S/c1-30-22(28)19(11-16-12-24-18-10-6-5-9-17(16)18)25-21(27)20(14-32)26-23(29)31-13-15-7-3-2-4-8-15/h2-10,12,19-20,24,32H,11,13-14H2,1H3,(H,25,27)(H,26,29)/t19-,20-/m0/s1
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n/an/a 4.70E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of putative Endothelin-converting enzyme partially purified from rabbit lung membranes

Bioorg Med Chem Lett 3: 1953-1958 (1993)


Article DOI: 10.1016/S0960-894X(01)80994-X
BindingDB Entry DOI: 10.7270/Q2057GD5
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1


(Homo sapiens (Human))		BDBM50280863
PNG
((S)-3-(1H-Indol-3-yl)-2-((S)-2-mercapto-4-methyl-p...)
Show SMILES CC(C)C[C@H](S)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C17H22N2O3S/c1-10(2)7-15(23)16(20)19-14(17(21)22)8-11-9-18-13-6-4-3-5-12(11)13/h3-6,9-10,14-15,18,23H,7-8H2,1-2H3,(H,19,20)(H,21,22)/t14-,15-/m0/s1
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n/an/a 1.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of putative Endothelin-converting enzyme partially purified from rabbit lung membranes

Bioorg Med Chem Lett 3: 1953-1958 (1993)


Article DOI: 10.1016/S0960-894X(01)80994-X
BindingDB Entry DOI: 10.7270/Q2057GD5
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1


(Homo sapiens (Human))		BDBM50280858
PNG
((S)-3-(1H-Indol-3-yl)-2-((R)-2-mercapto-4-methyl-p...)
Show SMILES CC(C)C[C@@H](S)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C17H22N2O3S/c1-10(2)7-15(23)16(20)19-14(17(21)22)8-11-9-18-13-6-4-3-5-12(11)13/h3-6,9-10,14-15,18,23H,7-8H2,1-2H3,(H,19,20)(H,21,22)/t14-,15+/m0/s1
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n/an/a 1.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of putative Endothelin-converting enzyme partially purified from rabbit lung membranes

Bioorg Med Chem Lett 3: 1953-1958 (1993)


Article DOI: 10.1016/S0960-894X(01)80994-X
BindingDB Entry DOI: 10.7270/Q2057GD5
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%