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Compile Data Set for Download or QSAR

Found 95 hits of ki data for polymerid = 2161   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM50369460
PNG
(CHEMBL1788109)
Show SMILES C[C@@H](SC(C)=O)C(=O)N1[C@@H](C[C@@H]([C@@H]1c1ccccc1)C(O)=O)C(O)=O
Show InChI InChI=1S/C17H19NO6S/c1-9(25-10(2)19)15(20)18-13(17(23)24)8-12(16(21)22)14(18)11-6-4-3-5-7-11/h3-7,9,12-14H,8H2,1-2H3,(H,21,22)(H,23,24)/t9-,12+,13+,14+/m1/s1
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0.160n/an/an/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL


Assay Description
Enzyme inhibitory activity towards Angiotensin I converting enzyme


Citation and Details
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM50303321
PNG
((2S)-2-({3-[Hydroxyl(2-phenyl-(1R)-1-{[(benzyloxy)...)
Show SMILES OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cc(no1)-c1ccccc1)CP(O)(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C38H38N3O8P/c42-36(39-34(37(43)44)21-27-13-5-1-6-14-27)31(23-32-24-33(41-49-32)30-19-11-4-12-20-30)26-50(46,47)35(22-28-15-7-2-8-16-28)40-38(45)48-25-29-17-9-3-10-18-29/h1-20,24,31,34-35H,21-23,25-26H2,(H,39,42)(H,40,45)(H,43,44)(H,46,47)/t31-,34+,35-/m1/s1
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0.400n/an/an/an/an/an/an/an/a



CEA, DSV, Service d'Ingenierie Moleculaire des Proteines (SIMOPRO)

Curated by ChEMBL


Assay Description
Inhibition of human somatic ACE C-terminal domain


J Med Chem 53: 208-20 (2010)

More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM50303319
PNG
((S)-2-[(S)-3-[((R)-1-Benzyloxycarbonylamino-2-phen...)
Show SMILES OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cc(no1)-c1ccccc1)CP(O)(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C38H38N3O9P/c42-31-18-16-27(17-19-31)20-34(37(44)45)39-36(43)30(22-32-23-33(41-50-32)29-14-8-3-9-15-29)25-51(47,48)35(21-26-10-4-1-5-11-26)40-38(46)49-24-28-12-6-2-7-13-28/h1-19,23,30,34-35,42H,20-22,24-25H2,(H,39,43)(H,40,46)(H,44,45)(H,47,48)/t30-,34+,35-/m1/s1
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0.410n/an/an/an/an/an/an/an/a



CEA, DSV, Service d'Ingenierie Moleculaire des Proteines (SIMOPRO)

Curated by ChEMBL


Assay Description
Inhibition of human somatic ACE C-terminal domain


J Med Chem 53: 208-20 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM50367249
PNG
(CHEMBL309601)
Show SMILES C[C@H](NP(O)(=O)CCc1ccccc1)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C16H23N2O5P/c1-12(15(19)18-10-5-8-14(18)16(20)21)17-24(22,23)11-9-13-6-3-2-4-7-13/h2-4,6-7,12,14H,5,8-11H2,1H3,(H,20,21)(H2,17,22,23)/t12-,14-/m0/s1
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0.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Angiotensin I converting enzyme


Citation and Details
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM50303320
PNG
((S)-2-[(R)-3-[((R)-1-Benzyloxycarbonylamino-2-phen...)
Show SMILES OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1cc(no1)-c1ccccc1)CP(O)(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C38H38N3O9P/c42-31-18-16-27(17-19-31)20-34(37(44)45)39-36(43)30(22-32-23-33(41-50-32)29-14-8-3-9-15-29)25-51(47,48)35(21-26-10-4-1-5-11-26)40-38(46)49-24-28-12-6-2-7-13-28/h1-19,23,30,34-35,42H,20-22,24-25H2,(H,39,43)(H,40,46)(H,44,45)(H,47,48)/t30-,34-,35+/m0/s1
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0.650n/an/an/an/an/an/an/an/a



CEA, DSV, Service d'Ingenierie Moleculaire des Proteines (SIMOPRO)

Curated by ChEMBL


Assay Description
Inhibition of human somatic ACE C-terminal domain


J Med Chem 53: 208-20 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM50303320
PNG
((S)-2-[(R)-3-[((R)-1-Benzyloxycarbonylamino-2-phen...)
Show SMILES OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1cc(no1)-c1ccccc1)CP(O)(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C38H38N3O9P/c42-31-18-16-27(17-19-31)20-34(37(44)45)39-36(43)30(22-32-23-33(41-50-32)29-14-8-3-9-15-29)25-51(47,48)35(21-26-10-4-1-5-11-26)40-38(46)49-24-28-12-6-2-7-13-28/h1-19,23,30,34-35,42H,20-22,24-25H2,(H,39,43)(H,40,46)(H,44,45)(H,47,48)/t30-,34-,35+/m0/s1
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0.650n/an/an/an/an/an/an/an/a



Wroclaw University of Technology

Curated by ChEMBL


Assay Description
Inhibition of human ACE C-terminal domain expressed in CHO cells after 90 mins by fluorescence assay


J Med Chem 54: 5955-80 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM50303320
PNG
((S)-2-[(R)-3-[((R)-1-Benzyloxycarbonylamino-2-phen...)
Show SMILES OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1cc(no1)-c1ccccc1)CP(O)(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C38H38N3O9P/c42-31-18-16-27(17-19-31)20-34(37(44)45)39-36(43)30(22-32-23-33(41-50-32)29-14-8-3-9-15-29)25-51(47,48)35(21-26-10-4-1-5-11-26)40-38(46)49-24-28-12-6-2-7-13-28/h1-19,23,30,34-35,42H,20-22,24-25H2,(H,39,43)(H,40,46)(H,44,45)(H,47,48)/t30-,34-,35+/m0/s1
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0.680n/an/an/an/an/an/an/an/a



CEA, DSV, Service d'Ingenierie Moleculaire des Proteines (SIMOPRO)

Curated by ChEMBL


Assay Description
Inhibition of human somatic ACE in presence of buffer


J Med Chem 53: 208-20 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM50011270
PNG
(2-[2-(1-Carboxy-3-phenyl-propylamino)-propionyl]-1...)
Show SMILES OC(=O)C(CCc1ccccc1)NC1Cc2ccccc2[C@H]2CCC[C@H](N2C1=O)C(O)=O
Show InChI InChI=1S/C25H28N2O5/c28-23-20(26-19(24(29)30)14-13-16-7-2-1-3-8-16)15-17-9-4-5-10-18(17)21-11-6-12-22(25(31)32)27(21)23/h1-5,7-10,19-22,26H,6,11-15H2,(H,29,30)(H,31,32)/t19?,20?,21-,22+/m1/s1
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1.20n/an/an/an/an/an/an/an/a



University of Calgary

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory potency against angiotensin I converting enzyme.


Citation and Details
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM50115848
PNG
((S)-3-(1H-Indol-3-yl)-2-[(R)-3-mercapto-2-((S)-5-m...)
Show SMILES COc1ccc2[C@@H](CCc2c1)[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C24H26N2O4S/c1-30-16-7-9-17-14(10-16)6-8-19(17)20(13-31)23(27)26-22(24(28)29)11-15-12-25-21-5-3-2-4-18(15)21/h2-5,7,9-10,12,19-20,22,25,31H,6,8,11,13H2,1H3,(H,26,27)(H,28,29)/t19-,20-,22+/m1/s1
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1.30n/an/an/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Inhibition constant against angiotensin I converting enzyme


J Med Chem 48: 6523-43 (2005)

More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM50020843
PNG
(2-[(2S)-2-carboxypyrrolidin-1-yl]-1-methyl-2-oxoet...)
Show SMILES C[C@@H](NP([O-])([O-])=O)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C8H15N2O6P/c1-5(9-17(14,15)16)7(11)10-4-2-3-6(10)8(12)13/h5-6H,2-4H2,1H3,(H,12,13)(H3,9,14,15,16)/p-2/t5?,6-/m0/s1
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1.40n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Angiotensin I converting enzyme


Citation and Details
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM50303322
PNG
((2S)-2-({3-[Hydroxyl(2-phenyl-(1R)-1-{[(benzyloxy)...)
Show SMILES OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cc(no1)-c1ccccc1)CP(O)(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C40H39N4O8P/c45-38(42-36(39(46)47)22-30-24-41-34-19-11-10-18-33(30)34)31(21-32-23-35(44-52-32)29-16-8-3-9-17-29)26-53(49,50)37(20-27-12-4-1-5-13-27)43-40(48)51-25-28-14-6-2-7-15-28/h1-19,23-24,31,36-37,41H,20-22,25-26H2,(H,42,45)(H,43,48)(H,46,47)(H,49,50)/t31-,36+,37-/m1/s1
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1.40n/an/an/an/an/an/an/an/a



CEA, DSV, Service d'Ingenierie Moleculaire des Proteines (SIMOPRO)

Curated by ChEMBL


Assay Description
Inhibition of human somatic ACE C-terminal domain


J Med Chem 53: 208-20 (2010)

More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM50018849
PNG
(4-Cyclohexyl-1-{2-[hydroxy-(4-phenyl-butyl)-phosph...)
Show SMILES OC(=O)[C@@H]1C[C@H](CN1C(=O)CP(O)(=O)CCCCc1ccccc1)C1CCCCC1
Show InChI InChI=1S/C23H34NO5P/c25-22(17-30(28,29)14-8-7-11-18-9-3-1-4-10-18)24-16-20(15-21(24)23(26)27)19-12-5-2-6-13-19/h1,3-4,9-10,19-21H,2,5-8,11-17H2,(H,26,27)(H,28,29)/t20-,21+/m1/s1
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1.5n/an/an/an/an/an/an/an/a



Wroclaw University of Technology

Curated by ChEMBL


Assay Description
Inhibition of ACE


J Med Chem 54: 5955-80 (2011)

More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM50281632
PNG
((2S)-1-{(2S)-2-[(lambda~4~-sulfanylmethyl)amino]pr...)
Show SMILES C[C@H](NCS)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C9H16N2O3S/c1-6(10-5-15)8(12)11-4-2-3-7(11)9(13)14/h6-7,10,15H,2-5H2,1H3,(H,13,14)/t6-,7-/m0/s1
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1.70n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against Angiotensin I converting enzyme


Bioorg Med Chem Lett 3: 799-802 (1993)

More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM50303327
PNG
((2S)-2-((1S,2S)-2-(((R)-1-(benzyloxycarbonylamino)...)
Show SMILES OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1=C(CCC1)P(O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C33H36N3O7P/c37-31(35-28(32(38)39)19-24-20-34-27-16-8-7-14-25(24)27)26-15-9-17-29(26)44(41,42)30(18-22-10-3-1-4-11-22)36-33(40)43-21-23-12-5-2-6-13-23/h1-8,10-14,16,20,28,30,34,41-42,44H,9,15,17-19,21H2,(H,35,37)(H,36,40)(H,38,39)/t28-,30+/m0/s1
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3n/an/an/an/an/an/an/an/a



Wroclaw University of Technology

Curated by ChEMBL


Assay Description
Inhibition of human ACE C-terminal domain expressed in CHO cells after 90 mins by fluorescence assay


J Med Chem 54: 5955-80 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM50303327
PNG
((2S)-2-((1S,2S)-2-(((R)-1-(benzyloxycarbonylamino)...)
Show SMILES OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1=C(CCC1)P(O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C33H36N3O7P/c37-31(35-28(32(38)39)19-24-20-34-27-16-8-7-14-25(24)27)26-15-9-17-29(26)44(41,42)30(18-22-10-3-1-4-11-22)36-33(40)43-21-23-12-5-2-6-13-23/h1-8,10-14,16,20,28,30,34,41-42,44H,9,15,17-19,21H2,(H,35,37)(H,36,40)(H,38,39)/t28-,30+/m0/s1
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3n/an/an/an/an/an/an/an/a



CEA, DSV, Service d'Ingenierie Moleculaire des Proteines (SIMOPRO)

Curated by ChEMBL


Assay Description
Inhibition of human somatic ACE C-terminal domain


J Med Chem 53: 208-20 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM50411736
PNG
(CHEMBL271225)
Show SMILES CC(C)C[C@H](S)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccccc1)C(O)=O
Show InChI InChI=1S/C21H25NO3S/c1-14(2)12-19(26)20(23)22-18(21(24)25)13-15-8-10-17(11-9-15)16-6-4-3-5-7-16/h3-11,14,18-19,26H,12-13H2,1-2H3,(H,22,23)(H,24,25)/t18-,19-/m0/s1
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3.20n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ACE by fluorescence assay


Bioorg Med Chem Lett 18: 732-7 (2008)

More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM50303323
PNG
((2S)-2-({3-[Hydroxyl(2-phenyl-(1R)-1-{[(benzyloxy)...)
Show SMILES OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1cc(no1)-c1ccccc1)CP(O)(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C40H39N4O8P/c45-38(42-36(39(46)47)22-30-24-41-34-19-11-10-18-33(30)34)31(21-32-23-35(44-52-32)29-16-8-3-9-17-29)26-53(49,50)37(20-27-12-4-1-5-13-27)43-40(48)51-25-28-14-6-2-7-15-28/h1-19,23-24,31,36-37,41H,20-22,25-26H2,(H,42,45)(H,43,48)(H,46,47)(H,49,50)/t31-,36-,37+/m0/s1
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3.60n/an/an/an/an/an/an/an/a



CEA, DSV, Service d'Ingenierie Moleculaire des Proteines (SIMOPRO)

Curated by ChEMBL


Assay Description
Inhibition of human somatic ACE C-terminal domain


J Med Chem 53: 208-20 (2010)

More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM50303328
PNG
((2S)-2-({3-[Hydroxyl(2-phenyl-(1R)-1{[(benzyloxy)c...)
Show SMILES OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cc(no1)-c1ccccc1)CP(O)(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C38H38N3O8P/c42-36(39-34(37(43)44)21-27-13-5-1-6-14-27)31(23-32-24-33(41-49-32)30-19-11-4-12-20-30)26-50(46,47)35(22-28-15-7-2-8-16-28)40-38(45)48-25-29-17-9-3-10-18-29/h1-20,24,31,34-35H,21-23,25-26H2,(H,39,42)(H,40,45)(H,43,44)(H,46,47)/t31-,34-,35+/m0/s1
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3.80n/an/an/an/an/an/an/an/a



CEA, DSV, Service d'Ingenierie Moleculaire des Proteines (SIMOPRO)

Curated by ChEMBL


Assay Description
Inhibition of human somatic ACE in presence of buffer


J Med Chem 53: 208-20 (2010)

More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM50303328
PNG
((2S)-2-({3-[Hydroxyl(2-phenyl-(1R)-1{[(benzyloxy)c...)
Show SMILES OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cc(no1)-c1ccccc1)CP(O)(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C38H38N3O8P/c42-36(39-34(37(43)44)21-27-13-5-1-6-14-27)31(23-32-24-33(41-49-32)30-19-11-4-12-20-30)26-50(46,47)35(22-28-15-7-2-8-16-28)40-38(45)48-25-29-17-9-3-10-18-29/h1-20,24,31,34-35H,21-23,25-26H2,(H,39,42)(H,40,45)(H,43,44)(H,46,47)/t31-,34-,35+/m0/s1
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3.80n/an/an/an/an/an/an/an/a



CEA, DSV, Service d'Ingenierie Moleculaire des Proteines (SIMOPRO)

Curated by ChEMBL


Assay Description
Inhibition of human somatic ACE C-terminal domain


J Med Chem 53: 208-20 (2010)

More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM50303320
PNG
((S)-2-[(R)-3-[((R)-1-Benzyloxycarbonylamino-2-phen...)
Show SMILES OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1cc(no1)-c1ccccc1)CP(O)(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C38H38N3O9P/c42-31-18-16-27(17-19-31)20-34(37(44)45)39-36(43)30(22-32-23-33(41-50-32)29-14-8-3-9-15-29)25-51(47,48)35(21-26-10-4-1-5-11-26)40-38(46)49-24-28-12-6-2-7-13-28/h1-19,23,30,34-35,42H,20-22,24-25H2,(H,39,43)(H,40,46)(H,44,45)(H,47,48)/t30-,34-,35+/m0/s1
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4n/an/an/an/an/an/an/an/a



CEA, DSV, Service d'Ingenierie Moleculaire des Proteines (SIMOPRO)

Curated by ChEMBL


Assay Description
Inhibition of human somatic ACE in presence of 1:100 diluted SHR rat plasma


J Med Chem 53: 208-20 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM50303325
PNG
((2S)-2-{[3-(4',5'-Dihydro-3'-phenyl-5'-isoxazolyl)...)
Show SMILES C[C@H](NC(=O)C(CC1CC(=NO1)c1ccccc1)CP(O)(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(O)=O
Show InChI InChI=1S/C32H36N3O8P/c1-22(31(37)38)33-30(36)26(18-27-19-28(35-43-27)25-15-9-4-10-16-25)21-44(40,41)29(17-23-11-5-2-6-12-23)34-32(39)42-20-24-13-7-3-8-14-24/h2-16,22,26-27,29H,17-21H2,1H3,(H,33,36)(H,34,39)(H,37,38)(H,40,41)/t22-,26?,27?,29+/m0/s1
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5n/an/an/an/an/an/an/an/a



CEA, DSV, Service d'Ingenierie Moleculaire des Proteines (SIMOPRO)

Curated by ChEMBL


Assay Description
Inhibition of human somatic ACE C-terminal domain


J Med Chem 53: 208-20 (2010)

More data for this
Ligand-Target Pair
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
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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6n/an/an/an/an/an/an/an/a



CEA, DSV, Service d'Ingenierie Moleculaire des Proteines (SIMOPRO)

Curated by ChEMBL


Assay Description
Inhibition of human somatic ACE C-terminal domain


J Med Chem 53: 208-20 (2010)

More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM50393213
PNG
(CHEMBL1235767)
Show SMILES C[C@H](C[P@](O)(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](C)C(N)=O
Show InChI InChI=1S/C21H31N4O8P/c1-12(20(30)23-13(2)19(22)29)11-34(32,33)17(9-15-7-5-4-6-8-15)25-21(31)16(10-18(27)28)24-14(3)26/h4-8,12-13,16-17H,9-11H2,1-3H3,(H2,22,29)(H,23,30)(H,24,26)(H,25,31)(H,27,28)(H,32,33)/t12-,13+,16+,17-/m1/s1
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7n/an/an/an/an/an/an/an/a



Wroclaw University of Technology

Curated by ChEMBL


Assay Description
Inhibition of human ACE N-terminal domain expressed in CHO cells after 90 mins by fluorescence assay


J Med Chem 54: 5955-80 (2011)

More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM50303320
PNG
((S)-2-[(R)-3-[((R)-1-Benzyloxycarbonylamino-2-phen...)
Show SMILES OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1cc(no1)-c1ccccc1)CP(O)(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C38H38N3O9P/c42-31-18-16-27(17-19-31)20-34(37(44)45)39-36(43)30(22-32-23-33(41-50-32)29-14-8-3-9-15-29)25-51(47,48)35(21-26-10-4-1-5-11-26)40-38(46)49-24-28-12-6-2-7-13-28/h1-19,23,30,34-35,42H,20-22,24-25H2,(H,39,43)(H,40,46)(H,44,45)(H,47,48)/t30-,34-,35+/m0/s1
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8n/an/an/an/an/an/an/an/a



CEA, DSV, Service d'Ingenierie Moleculaire des Proteines (SIMOPRO)

Curated by ChEMBL


Assay Description
Inhibition of human somatic ACE in presence of 1:50 diluted SHR rat plasma


J Med Chem 53: 208-20 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM50411731
PNG
(CHEMBL257726)
Show SMILES CC[C@H](S)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccccc1)C(O)=O
Show InChI InChI=1S/C19H21NO3S/c1-2-17(24)18(21)20-16(19(22)23)12-13-8-10-15(11-9-13)14-6-4-3-5-7-14/h3-11,16-17,24H,2,12H2,1H3,(H,20,21)(H,22,23)/t16-,17-/m0/s1
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8.60n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ACE by fluorescence assay


Bioorg Med Chem Lett 18: 732-7 (2008)

More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM50411730
PNG
(CHEMBL257270)
Show SMILES CCCC[C@H](S)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccccc1)C(O)=O
Show InChI InChI=1S/C21H25NO3S/c1-2-3-9-19(26)20(23)22-18(21(24)25)14-15-10-12-17(13-11-15)16-7-5-4-6-8-16/h4-8,10-13,18-19,26H,2-3,9,14H2,1H3,(H,22,23)(H,24,25)/t18-,19-/m0/s1
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9.30n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ACE by fluorescence assay


Bioorg Med Chem Lett 18: 732-7 (2008)

More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM50084628
PNG
(2-(2-Benzo[1,3]dioxol-5-ylmethyl-3-carboxysulfanyl...)
Show SMILES C[C@H](NC(=O)[C@@H](CSC(O)=O)Cc1ccc2OCOc2c1)C(=O)OCc1ccccc1
Show InChI InChI=1S/C22H23NO7S/c1-14(21(25)28-11-15-5-3-2-4-6-15)23-20(24)17(12-31-22(26)27)9-16-7-8-18-19(10-16)30-13-29-18/h2-8,10,14,17H,9,11-13H2,1H3,(H,23,24)(H,26,27)/t14-,17+/m0/s1
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9.80n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


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


Citation and Details
Checked by Author
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM50279944
PNG
((R)-2-(2-Carboxymethyl-3-oxo-2,3,4,5-tetrahydro-1H...)
Show SMILES OC(=O)CN1Cc2ccccc2CC(N[C@H](CCc2ccccc2)C(O)=O)C1=O
Show InChI InChI=1S/C22H24N2O5/c25-20(26)14-24-13-17-9-5-4-8-16(17)12-19(21(24)27)23-18(22(28)29)11-10-15-6-2-1-3-7-15/h1-9,18-19,23H,10-14H2,(H,25,26)(H,28,29)/t18-,19?/m1/s1
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10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory constant of the compound was tested angiotensin converting enzyme


Bioorg Med Chem Lett 1: 309-312 (1991)

More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM50010477
PNG
(CHEMBL1233799)
Show SMILES CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)P(O)(O)=O
Show InChI InChI=1S/C25H34N3O8P/c1-4-15(2)23(26-16(3)29)25(33)27-21(13-17-5-9-19(30)10-6-17)24(32)28-22(37(34,35)36)14-18-7-11-20(31)12-8-18/h5-12,15,21-23,30-31H,4,13-14H2,1-3H3,(H,26,29)(H,27,33)(H,28,32)(H2,34,35,36)/t15-,21-,22+,23-/m0/s1
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11n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human ACE N-terminal domain using Cbz-Phe-His-Leu-OH substrate


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM50303330
PNG
((2S)-2-{[3-(1,1'-Biphenyl)-2-{[hydroxyl(2-phenyl-(...)
Show SMILES OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccc(cc1)-c1ccccc1)CP(O)(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C43H42N3O7P/c47-41(45-39(42(48)49)26-35-27-44-38-19-11-10-18-37(35)38)36(24-31-20-22-34(23-21-31)33-16-8-3-9-17-33)29-54(51,52)40(25-30-12-4-1-5-13-30)46-43(50)53-28-32-14-6-2-7-15-32/h1-23,27,36,39-40,44H,24-26,28-29H2,(H,45,47)(H,46,50)(H,48,49)(H,51,52)/t36?,39-,40+/m0/s1
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12n/an/an/an/an/an/an/an/a



CEA, DSV, Service d'Ingenierie Moleculaire des Proteines (SIMOPRO)

Curated by ChEMBL


Assay Description
Inhibition of human somatic ACE C-terminal domain


J Med Chem 53: 208-20 (2010)

More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM50010479
PNG
(CHEMBL3264010)
Show SMILES CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)P(O)(O)=O
Show InChI InChI=1S/C25H34N3O7P/c1-4-16(2)23(26-17(3)29)25(32)27-21(14-18-8-6-5-7-9-18)24(31)28-22(36(33,34)35)15-19-10-12-20(30)13-11-19/h5-13,16,21-23,30H,4,14-15H2,1-3H3,(H,26,29)(H,27,32)(H,28,31)(H2,33,34,35)/t16-,21-,22+,23-/m0/s1
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12n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human ACE N-terminal domain using Cbz-Phe-His-Leu-OH substrate


Citation and Details
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM50303324
PNG
((2S)-2-{[3-(4',5'-Dihydro-3'-phenyl-5'-isoxazolyl)...)
Show SMILES OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(CC1CC(=NO1)c1ccccc1)CP(O)(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C40H41N4O8P/c45-38(42-36(39(46)47)22-30-24-41-34-19-11-10-18-33(30)34)31(21-32-23-35(44-52-32)29-16-8-3-9-17-29)26-53(49,50)37(20-27-12-4-1-5-13-27)43-40(48)51-25-28-14-6-2-7-15-28/h1-19,24,31-32,36-37,41H,20-23,25-26H2,(H,42,45)(H,43,48)(H,46,47)(H,49,50)/t31?,32?,36-,37+/m0/s1
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13n/an/an/an/an/an/an/an/a



CEA, DSV, Service d'Ingenierie Moleculaire des Proteines (SIMOPRO)

Curated by ChEMBL


Assay Description
Inhibition of human somatic ACE C-terminal domain


J Med Chem 53: 208-20 (2010)

More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM50411722
PNG
(CHEMBL258333)
Show SMILES OC(=O)[C@H](Cc1ccc(cc1)-c1ccccc1)NC(=O)CS
Show InChI InChI=1S/C17H17NO3S/c19-16(11-22)18-15(17(20)21)10-12-6-8-14(9-7-12)13-4-2-1-3-5-13/h1-9,15,22H,10-11H2,(H,18,19)(H,20,21)/t15-/m0/s1
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16n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ACE by fluorescence assay


Bioorg Med Chem Lett 18: 732-7 (2008)

More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM50303322
PNG
((2S)-2-({3-[Hydroxyl(2-phenyl-(1R)-1-{[(benzyloxy)...)
Show SMILES OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cc(no1)-c1ccccc1)CP(O)(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C40H39N4O8P/c45-38(42-36(39(46)47)22-30-24-41-34-19-11-10-18-33(30)34)31(21-32-23-35(44-52-32)29-16-8-3-9-17-29)26-53(49,50)37(20-27-12-4-1-5-13-27)43-40(48)51-25-28-14-6-2-7-15-28/h1-19,23-24,31,36-37,41H,20-22,25-26H2,(H,42,45)(H,43,48)(H,46,47)(H,49,50)/t31-,36+,37-/m1/s1
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16n/an/an/an/an/an/an/an/a



CEA, DSV, Service d'Ingenierie Moleculaire des Proteines (SIMOPRO)

Curated by ChEMBL


Assay Description
Inhibition of human somatic ACE C-terminal domain


J Med Chem 53: 208-20 (2010)

More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM50303331
PNG
((2S)-2-{[3-(4',5'-Dihydro-3'-[4''-trifluoromethyl]...)
Show SMILES OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(CC1CC(=NO1)c1ccc(cc1)C(F)(F)F)CP(O)(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C41H40F3N4O8P/c42-41(43,44)31-17-15-28(16-18-31)35-22-32(56-48-35)20-30(38(49)46-36(39(50)51)21-29-23-45-34-14-8-7-13-33(29)34)25-57(53,54)37(19-26-9-3-1-4-10-26)47-40(52)55-24-27-11-5-2-6-12-27/h1-18,23,30,32,36-37,45H,19-22,24-25H2,(H,46,49)(H,47,52)(H,50,51)(H,53,54)/t30?,32?,36-,37+/m0/s1
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20n/an/an/an/an/an/an/an/a



CEA, DSV, Service d'Ingenierie Moleculaire des Proteines (SIMOPRO)

Curated by ChEMBL


Assay Description
Inhibition of human somatic ACE C-terminal domain


J Med Chem 53: 208-20 (2010)

More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM50303320
PNG
((S)-2-[(R)-3-[((R)-1-Benzyloxycarbonylamino-2-phen...)
Show SMILES OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1cc(no1)-c1ccccc1)CP(O)(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C38H38N3O9P/c42-31-18-16-27(17-19-31)20-34(37(44)45)39-36(43)30(22-32-23-33(41-50-32)29-14-8-3-9-15-29)25-51(47,48)35(21-26-10-4-1-5-11-26)40-38(46)49-24-28-12-6-2-7-13-28/h1-19,23,30,34-35,42H,20-22,24-25H2,(H,39,43)(H,40,46)(H,44,45)(H,47,48)/t30-,34-,35+/m0/s1
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20n/an/an/an/an/an/an/an/a



CEA, DSV, Service d'Ingenierie Moleculaire des Proteines (SIMOPRO)

Curated by ChEMBL


Assay Description
Inhibition of human somatic ACE in presence of 1:100 diluted SHR rat plasma complemented with 5 uM serum albumin


J Med Chem 53: 208-20 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM50010478
PNG
(CHEMBL3264009)
Show SMILES CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)P(O)(O)=O
Show InChI InChI=1S/C22H36N3O7P/c1-6-14(4)20(23-15(5)26)22(29)24-18(11-13(2)3)21(28)25-19(33(30,31)32)12-16-7-9-17(27)10-8-16/h7-10,13-14,18-20,27H,6,11-12H2,1-5H3,(H,23,26)(H,24,29)(H,25,28)(H2,30,31,32)/t14-,18-,19+,20-/m0/s1
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21n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human ACE N-terminal domain using Cbz-Phe-His-Leu-OH substrate


Citation and Details
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM50411734
PNG
(CHEMBL257727)
Show SMILES C[C@H](S)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccccc1)C(O)=O
Show InChI InChI=1S/C18H19NO3S/c1-12(23)17(20)19-16(18(21)22)11-13-7-9-15(10-8-13)14-5-3-2-4-6-14/h2-10,12,16,23H,11H2,1H3,(H,19,20)(H,21,22)/t12-,16-/m0/s1
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21n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ACE by fluorescence assay


Bioorg Med Chem Lett 18: 732-7 (2008)

More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM50303329
PNG
((2S)-2-{[3-(3'-[1,1'-Biphenyl]-4''-yl-4',5'-dihydr...)
Show SMILES OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(CC1CC(=NO1)c1ccc(cc1)-c1ccccc1)CP(O)(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C46H45N4O8P/c51-44(48-42(45(52)53)26-36-28-47-40-19-11-10-18-39(36)40)37(25-38-27-41(50-58-38)35-22-20-34(21-23-35)33-16-8-3-9-17-33)30-59(55,56)43(24-31-12-4-1-5-13-31)49-46(54)57-29-32-14-6-2-7-15-32/h1-23,28,37-38,42-43,47H,24-27,29-30H2,(H,48,51)(H,49,54)(H,52,53)(H,55,56)/t37?,38?,42-,43+/m0/s1
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25n/an/an/an/an/an/an/an/a



CEA, DSV, Service d'Ingenierie Moleculaire des Proteines (SIMOPRO)

Curated by ChEMBL


Assay Description
Inhibition of human somatic ACE C-terminal domain


J Med Chem 53: 208-20 (2010)

More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM50286715
PNG
((S)-3-biphenyl-4-yl-2-((S)-2-mercapto-3-phenyl-pro...)
Show SMILES OC(=O)[C@H](Cc1ccc(cc1)-c1ccccc1)NC(=O)[C@@H](S)Cc1ccccc1
Show InChI InChI=1S/C24H23NO3S/c26-23(22(29)16-17-7-3-1-4-8-17)25-21(24(27)28)15-18-11-13-20(14-12-18)19-9-5-2-6-10-19/h1-14,21-22,29H,15-16H2,(H,25,26)(H,27,28)/t21-,22-/m0/s1
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30n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ACE by fluorescence assay


Bioorg Med Chem Lett 18: 732-7 (2008)

More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM50303328
PNG
((2S)-2-({3-[Hydroxyl(2-phenyl-(1R)-1{[(benzyloxy)c...)
Show SMILES OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cc(no1)-c1ccccc1)CP(O)(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C38H38N3O8P/c42-36(39-34(37(43)44)21-27-13-5-1-6-14-27)31(23-32-24-33(41-49-32)30-19-11-4-12-20-30)26-50(46,47)35(22-28-15-7-2-8-16-28)40-38(45)48-25-29-17-9-3-10-18-29/h1-20,24,31,34-35H,21-23,25-26H2,(H,39,42)(H,40,45)(H,43,44)(H,46,47)/t31-,34-,35+/m0/s1
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32n/an/an/an/an/an/an/an/a



CEA, DSV, Service d'Ingenierie Moleculaire des Proteines (SIMOPRO)

Curated by ChEMBL


Assay Description
Inhibition of human somatic ACE in presence of 1:100 diluted SHR rat plasma


J Med Chem 53: 208-20 (2010)

More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM50010478
PNG
(CHEMBL3264009)
Show SMILES CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)P(O)(O)=O
Show InChI InChI=1S/C22H36N3O7P/c1-6-14(4)20(23-15(5)26)22(29)24-18(11-13(2)3)21(28)25-19(33(30,31)32)12-16-7-9-17(27)10-8-16/h7-10,13-14,18-20,27H,6,11-12H2,1-5H3,(H,23,26)(H,24,29)(H,25,28)(H2,30,31,32)/t14-,18-,19+,20-/m0/s1
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33n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human ACE C-terminal domain using Cbz-Phe-His-Leu-OH substrate


Citation and Details
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM50303323
PNG
((2S)-2-({3-[Hydroxyl(2-phenyl-(1R)-1-{[(benzyloxy)...)
Show SMILES OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1cc(no1)-c1ccccc1)CP(O)(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C40H39N4O8P/c45-38(42-36(39(46)47)22-30-24-41-34-19-11-10-18-33(30)34)31(21-32-23-35(44-52-32)29-16-8-3-9-17-29)26-53(49,50)37(20-27-12-4-1-5-13-27)43-40(48)51-25-28-14-6-2-7-15-28/h1-19,23-24,31,36-37,41H,20-22,25-26H2,(H,42,45)(H,43,48)(H,46,47)(H,49,50)/t31-,36-,37+/m0/s1
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36n/an/an/an/an/an/an/an/a



CEA, DSV, Service d'Ingenierie Moleculaire des Proteines (SIMOPRO)

Curated by ChEMBL


Assay Description
Inhibition of human somatic ACE in presence of buffer


J Med Chem 53: 208-20 (2010)

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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51n/an/an/an/an/an/an/an/a



University of Cape Town

Curated by ChEMBL


Assay Description
Inhibition of testis ACE C domain


Bioorg Med Chem Lett 16: 4616-9 (2006)

More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM50010477
PNG
(CHEMBL1233799)
Show SMILES CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)P(O)(O)=O
Show InChI InChI=1S/C25H34N3O8P/c1-4-15(2)23(26-16(3)29)25(33)27-21(13-17-5-9-19(30)10-6-17)24(32)28-22(37(34,35)36)14-18-7-11-20(31)12-8-18/h5-12,15,21-23,30-31H,4,13-14H2,1-3H3,(H,26,29)(H,27,33)(H,28,32)(H2,34,35,36)/t15-,21-,22+,23-/m0/s1
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75n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human ACE C-terminal domain using Cbz-Phe-His-Leu-OH substrate


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM50411735
PNG
(CHEMBL402987)
Show SMILES OC(=O)[C@H](Cc1ccc(cc1)-c1ccccc1)NC(=O)[C@@H](S)CCc1ccccc1
Show InChI InChI=1S/C25H25NO3S/c27-24(23(30)16-13-18-7-3-1-4-8-18)26-22(25(28)29)17-19-11-14-21(15-12-19)20-9-5-2-6-10-20/h1-12,14-15,22-23,30H,13,16-17H2,(H,26,27)(H,28,29)/t22-,23-/m0/s1
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93n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ACE by fluorescence assay


Bioorg Med Chem Lett 18: 732-7 (2008)

More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM50027353
PNG
(CHEMBL216386 | Glu-Trp-Pro-Arg-Pro-Gln-Ile-Pro-Pro)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCC(O)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C53H78N14O13/c1-3-29(2)43(51(78)66-25-9-16-39(66)50(77)67-26-10-17-40(67)52(79)80)63-45(72)34(19-20-41(55)68)60-46(73)37-14-7-23-64(37)48(75)35(13-6-22-58-53(56)57)61-47(74)38-15-8-24-65(38)49(76)36(62-44(71)32(54)18-21-42(69)70)27-30-28-59-33-12-5-4-11-31(30)33/h4-5,11-12,28-29,32,34-40,43,59H,3,6-10,13-27,54H2,1-2H3,(H2,55,68)(H,60,73)(H,61,74)(H,62,71)(H,63,72)(H,69,70)(H,79,80)(H4,56,57,58)/t29-,32-,34-,35-,36-,37-,38-,39-,40-,43-/m0/s1
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100n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against Angiotensin I converting enzyme


Bioorg Med Chem Lett 3: 799-802 (1993)

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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100n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Angiotensin I converting enzyme


Citation and Details
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM50303328
PNG
((2S)-2-({3-[Hydroxyl(2-phenyl-(1R)-1{[(benzyloxy)c...)
Show SMILES OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cc(no1)-c1ccccc1)CP(O)(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C38H38N3O8P/c42-36(39-34(37(43)44)21-27-13-5-1-6-14-27)31(23-32-24-33(41-49-32)30-19-11-4-12-20-30)26-50(46,47)35(22-28-15-7-2-8-16-28)40-38(45)48-25-29-17-9-3-10-18-29/h1-20,24,31,34-35H,21-23,25-26H2,(H,39,42)(H,40,45)(H,43,44)(H,46,47)/t31-,34-,35+/m0/s1
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110n/an/an/an/an/an/an/an/a



CEA, DSV, Service d'Ingenierie Moleculaire des Proteines (SIMOPRO)

Curated by ChEMBL


Assay Description
Inhibition of human somatic ACE in presence of 1:100 diluted SHR rat plasma complemented with 5 uM serum albumin


J Med Chem 53: 208-20 (2010)

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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132n/an/an/an/an/an/an/an/a



University of Cape Town

Curated by ChEMBL


Assay Description
Inhibition of somatic ACE N domain


Bioorg Med Chem Lett 16: 4616-9 (2006)

More data for this
Ligand-Target Pair
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