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Compile Data Set for Download or QSAR

Found 20 hits with Last Name = 'jallapally' and Initial = 'a'   
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)
BDBM50093599
PNG
(CHEMBL3585803)
Show SMILES CCCCc1nc(Cl)c(C(=O)N[C@@H](Cc2ccccc2)C(O)=O)n1C |r|
Show InChI InChI=1S/C18H22ClN3O3/c1-3-4-10-14-21-16(19)15(22(14)2)17(23)20-13(18(24)25)11-12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3,(H,20,23)(H,24,25)/t13-/m0/s1
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n/an/a 100n/an/an/an/an/an/a



CSIR-Indian Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of rabbit lung ACE assessed as hippuryl-histidyl-leucine hydrolysis after 30 mins by colorimetric method


Bioorg Med Chem 23: 3526-33 (2015)


Article DOI: 10.1016/j.bmc.2015.04.024
BindingDB Entry DOI: 10.7270/Q2DB83M4
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50021153
PNG
(1H-1-Benzazepine-1-acetic acid, 3-((1-(ethoxycarbo...)
Show SMILES CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(O)=O)C1=O
Show InChI InChI=1S/C24H28N2O5/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28)/t19-,20-/m0/s1
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n/an/a 100n/an/an/an/an/an/a



CSIR-Indian Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of rabbit lung ACE assessed as hippuryl-histidyl-leucine hydrolysis after 30 mins by colorimetric method


Bioorg Med Chem 23: 3526-33 (2015)


Article DOI: 10.1016/j.bmc.2015.04.024
BindingDB Entry DOI: 10.7270/Q2DB83M4
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50368166
PNG
(Accupril | QUINAPRIL)
Show SMILES CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(O)=O |r|
Show InChI InChI=1S/C25H30N2O5/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30)/t17-,21-,22-/m0/s1
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n/an/a 110n/an/an/an/an/an/a



CSIR-Indian Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of rabbit lung ACE assessed as hippuryl-histidyl-leucine hydrolysis after 30 mins by colorimetric method


Bioorg Med Chem 23: 3526-33 (2015)


Article DOI: 10.1016/j.bmc.2015.04.024
BindingDB Entry DOI: 10.7270/Q2DB83M4
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 |r|
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 123n/an/an/an/an/an/a



CSIR-Indian Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of rabbit lung ACE assessed as hippuryl-histidyl-leucine hydrolysis after 30 mins by colorimetric method


Bioorg Med Chem 23: 3526-33 (2015)


Article DOI: 10.1016/j.bmc.2015.04.024
BindingDB Entry DOI: 10.7270/Q2DB83M4
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50021153
PNG
(1H-1-Benzazepine-1-acetic acid, 3-((1-(ethoxycarbo...)
Show SMILES CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(O)=O)C1=O
Show InChI InChI=1S/C24H28N2O5/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28)/t19-,20-/m0/s1
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n/an/a 212n/an/an/an/an/an/a



CSIR-Indian Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of rabbit lung ACE assessed as hydrolysis of hippuryl-histidyl-leucine to hippuric acid and histidyl-leucine after 30 mins


Bioorg Med Chem 21: 4485-93 (2013)


Article DOI: 10.1016/j.bmc.2013.05.031
BindingDB Entry DOI: 10.7270/Q2P55PXT
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50084681
PNG
(1-[2-(1-Ethoxycarbonyl-3-phenyl-propylamino)-propi...)
Show SMILES CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H]2CCC[C@H]2C[C@H]1C(O)=O |r|
Show InChI InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28)/t15-,17-,18-,19-,20-/m0/s1
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n/an/a 253n/an/an/an/an/an/a



CSIR-Indian Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of rabbit lung ACE assessed as hydrolysis of hippuryl-histidyl-leucine to hippuric acid and histidyl-leucine after 30 mins


Bioorg Med Chem 21: 4485-93 (2013)


Article DOI: 10.1016/j.bmc.2013.05.031
BindingDB Entry DOI: 10.7270/Q2P55PXT
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50084681
PNG
(1-[2-(1-Ethoxycarbonyl-3-phenyl-propylamino)-propi...)
Show SMILES CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H]2CCC[C@H]2C[C@H]1C(O)=O |r|
Show InChI InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28)/t15-,17-,18-,19-,20-/m0/s1
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n/an/a 253n/an/an/an/an/an/a



CSIR-Indian Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of rabbit lung ACE assessed as hippuryl-histidyl-leucine hydrolysis after 30 mins by colorimetric method


Bioorg Med Chem 23: 3526-33 (2015)


Article DOI: 10.1016/j.bmc.2015.04.024
BindingDB Entry DOI: 10.7270/Q2DB83M4
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
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 262n/an/an/an/an/an/a



CSIR-Indian Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of rabbit lung ACE assessed as hydrolysis of hippuryl-histidyl-leucine to hippuric acid and histidyl-leucine after 30 mins


Bioorg Med Chem 21: 4485-93 (2013)


Article DOI: 10.1016/j.bmc.2013.05.031
BindingDB Entry DOI: 10.7270/Q2P55PXT
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50438379
PNG
(CHEMBL2413588)
Show SMILES O[C@@H]1C[C@@H]2N(C1)C(=O)c1ccccc1N(Cc1cc(Br)cs1)C2=O |r|
Show InChI InChI=1S/C17H15BrN2O3S/c18-10-5-12(24-9-10)8-20-14-4-2-1-3-13(14)16(22)19-7-11(21)6-15(19)17(20)23/h1-5,9,11,15,21H,6-8H2/t11-,15+/m1/s1
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n/an/a 272n/an/an/an/an/an/a



CSIR-Indian Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of rabbit lung ACE assessed as hydrolysis of hippuryl-histidyl-leucine to hippuric acid and histidyl-leucine after 30 mins


Bioorg Med Chem 21: 4485-93 (2013)


Article DOI: 10.1016/j.bmc.2013.05.031
BindingDB Entry DOI: 10.7270/Q2P55PXT
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
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 318n/an/an/an/an/an/a



CSIR-Indian Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of rabbit lung ACE assessed as hippuryl-histidyl-leucine hydrolysis after 30 mins by colorimetric method


Bioorg Med Chem 23: 3526-33 (2015)


Article DOI: 10.1016/j.bmc.2015.04.024
BindingDB Entry DOI: 10.7270/Q2DB83M4
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50438380
PNG
(CHEMBL2413608)
Show SMILES COc1cc(CN2c3ccccc3C(=O)N3C[C@H](O)C[C@H]3C2=O)cc(OC)c1OC |r|
Show InChI InChI=1S/C22H24N2O6/c1-28-18-8-13(9-19(29-2)20(18)30-3)11-23-16-7-5-4-6-15(16)21(26)24-12-14(25)10-17(24)22(23)27/h4-9,14,17,25H,10-12H2,1-3H3/t14-,17+/m1/s1
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n/an/a 376n/an/an/an/an/an/a



CSIR-Indian Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of rabbit lung ACE assessed as hydrolysis of hippuryl-histidyl-leucine to hippuric acid and histidyl-leucine after 30 mins


Bioorg Med Chem 21: 4485-93 (2013)


Article DOI: 10.1016/j.bmc.2013.05.031
BindingDB Entry DOI: 10.7270/Q2P55PXT
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50438382
PNG
(CHEMBL2413596)
Show SMILES O[C@@H]1C[C@@H]2N(C1)C(=O)c1ccccc1N(Cc1cccc(Br)c1)C2=O |r|
Show InChI InChI=1S/C19H17BrN2O3/c20-13-5-3-4-12(8-13)10-21-16-7-2-1-6-15(16)18(24)22-11-14(23)9-17(22)19(21)25/h1-8,14,17,23H,9-11H2/t14-,17+/m1/s1
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n/an/a 418n/an/an/an/an/an/a



CSIR-Indian Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of rabbit lung ACE assessed as hydrolysis of hippuryl-histidyl-leucine to hippuric acid and histidyl-leucine after 30 mins


Bioorg Med Chem 21: 4485-93 (2013)


Article DOI: 10.1016/j.bmc.2013.05.031
BindingDB Entry DOI: 10.7270/Q2P55PXT
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50093606
PNG
(CHEMBL3585794)
Show SMILES CCCCc1nc(Cl)c(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OC)n1C |r|
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n/an/a 531n/an/an/an/an/an/a



CSIR-Indian Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of rabbit lung ACE assessed as hippuryl-histidyl-leucine hydrolysis after 30 mins by colorimetric method


Bioorg Med Chem 23: 3526-33 (2015)


Article DOI: 10.1016/j.bmc.2015.04.024
BindingDB Entry DOI: 10.7270/Q2DB83M4
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50021416
PNG
(CHEMBL3289921)
Show SMILES COc1ccc(cc1)C(Nc1nc2c(Cl)cccc2s1)c1c(O)ccc2ccccc12
Show InChI InChI=1S/C25H19ClN2O2S/c1-30-17-12-9-16(10-13-17)23(22-18-6-3-2-5-15(18)11-14-20(22)29)27-25-28-24-19(26)7-4-8-21(24)31-25/h2-14,23,29H,1H3,(H,27,28)
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n/an/a 607n/an/an/an/an/an/a



CSIR-Indian Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of rabbit lung ACE assessed as inhibition of hippuryl-histidyl-leucine substrate hydrolysis pretreated for 10 mins followed by addition of...


Eur J Med Chem 83: 344-54 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.035
BindingDB Entry DOI: 10.7270/Q2CZ38R0
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50093607
PNG
(CHEMBL3585792)
Show SMILES CCCCc1nc(Cl)c(C(=O)N[C@@H](Cc2ccccc2)C(=O)OC)n1C |r|
Show InChI InChI=1S/C19H24ClN3O3/c1-4-5-11-15-22-17(20)16(23(15)2)18(24)21-14(19(25)26-3)12-13-9-7-6-8-10-13/h6-10,14H,4-5,11-12H2,1-3H3,(H,21,24)/t14-/m0/s1
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n/an/a 647n/an/an/an/an/an/a



CSIR-Indian Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of rabbit lung ACE assessed as hippuryl-histidyl-leucine hydrolysis after 30 mins by colorimetric method


Bioorg Med Chem 23: 3526-33 (2015)


Article DOI: 10.1016/j.bmc.2015.04.024
BindingDB Entry DOI: 10.7270/Q2DB83M4
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50093601
PNG
(CHEMBL3585802)
Show SMILES CCCCc1nc(Cl)c(C(=O)N[C@@H](CCSC)C(O)=O)n1C |r|
Show InChI InChI=1S/C14H22ClN3O3S/c1-4-5-6-10-17-12(15)11(18(10)2)13(19)16-9(14(20)21)7-8-22-3/h9H,4-8H2,1-3H3,(H,16,19)(H,20,21)/t9-/m0/s1
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n/an/a 657n/an/an/an/an/an/a



CSIR-Indian Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of rabbit lung ACE assessed as hippuryl-histidyl-leucine hydrolysis after 30 mins by colorimetric method


Bioorg Med Chem 23: 3526-33 (2015)


Article DOI: 10.1016/j.bmc.2015.04.024
BindingDB Entry DOI: 10.7270/Q2DB83M4
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50438381
PNG
(CHEMBL2413597)
Show SMILES O[C@@H]1C[C@@H]2N(C1)C(=O)c1ccccc1N(Cc1ccc(Br)cc1)C2=O |r|
Show InChI InChI=1S/C19H17BrN2O3/c20-13-7-5-12(6-8-13)10-21-16-4-2-1-3-15(16)18(24)22-11-14(23)9-17(22)19(21)25/h1-8,14,17,23H,9-11H2/t14-,17+/m1/s1
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n/an/a 658n/an/an/an/an/an/a



CSIR-Indian Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of rabbit lung ACE assessed as hydrolysis of hippuryl-histidyl-leucine to hippuric acid and histidyl-leucine after 30 mins


Bioorg Med Chem 21: 4485-93 (2013)


Article DOI: 10.1016/j.bmc.2013.05.031
BindingDB Entry DOI: 10.7270/Q2P55PXT
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50021415
PNG
(CHEMBL3289900)
Show SMILES COc1ccc(cc1)C(Nc1nc2ccccc2s1)c1c(O)ccc2ccccc12
Show InChI InChI=1S/C25H20N2O2S/c1-29-18-13-10-17(11-14-18)24(27-25-26-20-8-4-5-9-22(20)30-25)23-19-7-3-2-6-16(19)12-15-21(23)28/h2-15,24,28H,1H3,(H,26,27)
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n/an/a 837n/an/an/an/an/an/a



CSIR-Indian Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of rabbit lung ACE assessed as inhibition of hippuryl-histidyl-leucine substrate hydrolysis pretreated for 10 mins followed by addition of...


Eur J Med Chem 83: 344-54 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.035
BindingDB Entry DOI: 10.7270/Q2CZ38R0
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50093604
PNG
(CHEMBL3585799)
Show SMILES CCCCc1nc(Cl)c(C(=O)N[C@@H]([C@H](C)CC)C(O)=O)n1C |r|
Show InChI InChI=1S/C15H24ClN3O3/c1-5-7-8-10-17-13(16)12(19(10)4)14(20)18-11(15(21)22)9(3)6-2/h9,11H,5-8H2,1-4H3,(H,18,20)(H,21,22)/t9-,11+/m1/s1
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KEGG

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Article
PubMed
n/an/a 1.12E+3n/an/an/an/an/an/a



CSIR-Indian Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of rabbit lung ACE assessed as hippuryl-histidyl-leucine hydrolysis after 30 mins by colorimetric method


Bioorg Med Chem 23: 3526-33 (2015)


Article DOI: 10.1016/j.bmc.2015.04.024
BindingDB Entry DOI: 10.7270/Q2DB83M4
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50042949
PNG
((E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl...)
Show SMILES Oc1ccc(C(=O)\C=C\c2ccc(O)c(O)c2)c(O)c1
Show InChI InChI=1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H/b5-1+
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Article
PubMed
n/an/a 7.30E+8n/an/an/an/an/an/a



CSIR-Indian Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of rabbit lung ACE assessed as inhibition of hippuryl-histidyl-leucine substrate hydrolysis pretreated for 10 mins followed by addition of...


Eur J Med Chem 83: 344-54 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.035
BindingDB Entry DOI: 10.7270/Q2CZ38R0
More data for this
Ligand-Target Pair