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Compile Data Set for Download or QSAR

Found 394 hits with Last Name = 'yuan' 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
Neprilysin


(Oryctolagus cuniculus (rabbit))
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 0.400n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibition of enkephalinase activity in membranes prepared from rabbit


J Med Chem 32: 2519-26 (1989)


BindingDB Entry DOI: 10.7270/Q2668DSV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
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 0.600n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibition of enkephalinase activity in synaptic membranes prepared from rat striatum


J Med Chem 32: 2519-26 (1989)


BindingDB Entry DOI: 10.7270/Q2668DSV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50034841
PNG
((S)-5-Biphenyl-4-yl-4-(2-carboxy-ethylcarbamoyl)-p...)
Show SMILES OC(=O)CCNC(=O)[C@@H](CCC(O)=O)Cc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C21H23NO5/c23-19(24)11-10-18(21(27)22-13-12-20(25)26)14-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-9,18H,10-14H2,(H,22,27)(H,23,24)(H,25,26)/t18-/m0/s1
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n/an/a 0.700n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibition of Neutral endopeptidase by using Leu enkephalin as substrate


J Med Chem 38: 1689-700 (1995)


BindingDB Entry DOI: 10.7270/Q2Z89BD0
More data for this
Ligand-Target Pair
Apolipoprotein B-100


(Homo sapiens (Human))
BDBM50107813
PNG
((S)-methyl 5-(6-methyl-4'-(trifluoromethyl)bipheny...)
Show SMILES COC(=O)N[C@H]1Cc2ccc(NC(=O)c3cccc(C)c3-c3ccc(cc3)C(F)(F)F)cc2C1 |r|
Show InChI InChI=1S/C26H23F3N2O3/c1-15-4-3-5-22(23(15)16-6-9-19(10-7-16)26(27,28)29)24(32)30-20-11-8-17-12-21(14-18(17)13-20)31-25(33)34-2/h3-11,13,21H,12,14H2,1-2H3,(H,30,32)(H,31,33)/t21-/m0/s1
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n/an/a 0.700n/an/an/an/an/an/a



Novartis Institute for Biomedical Reasearch

Curated by ChEMBL


Assay Description
Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM


J Med Chem 44: 4677-87 (2001)


BindingDB Entry DOI: 10.7270/Q23F4NXH
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50034846
PNG
((2R,4R)-5-Biphenyl-4-yl-4-(3-carboxy-propionylamin...)
Show SMILES C[C@H](C[C@H](Cc1ccc(cc1)-c1ccccc1)NC(=O)CCC(O)=O)C(O)=O
Show InChI InChI=1S/C22H25NO5/c1-15(22(27)28)13-19(23-20(24)11-12-21(25)26)14-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-10,15,19H,11-14H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t15-,19-/m1/s1
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n/an/a 0.740n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibition of Neutral endopeptidase by using Leu enkephalin as substrate


J Med Chem 38: 1689-700 (1995)


BindingDB Entry DOI: 10.7270/Q2Z89BD0
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50034851
PNG
(3-[(S)-3-Biphenyl-4-yl-2-(phosphonomethyl-amino)-p...)
Show SMILES OC(=O)CCNC(=O)[C@H](Cc1ccc(cc1)-c1ccccc1)NCP(O)(O)=O
Show InChI InChI=1S/C19H23N2O6P/c22-18(23)10-11-20-19(24)17(21-13-28(25,26)27)12-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-9,17,21H,10-13H2,(H,20,24)(H,22,23)(H2,25,26,27)/t17-/m0/s1
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n/an/a 0.810n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibition of Neutral endopeptidase by using Leu enkephalin as substrate


J Med Chem 38: 1689-700 (1995)


BindingDB Entry DOI: 10.7270/Q2Z89BD0
More data for this
Ligand-Target Pair
Apolipoprotein B-100


(Homo sapiens (Human))
BDBM50107808
PNG
(6-Methyl-4'-trifluoromethyl-biphenyl-2-carboxylic ...)
Show SMILES Cc1cccc(C(=O)Nc2ccc3C[C@H](Cc3c2)NS(=O)(=O)c2cccs2)c1-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C28H23F3N2O3S2/c1-17-4-2-5-24(26(17)18-7-10-21(11-8-18)28(29,30)31)27(34)32-22-12-9-19-14-23(16-20(19)15-22)33-38(35,36)25-6-3-13-37-25/h2-13,15,23,33H,14,16H2,1H3,(H,32,34)/t23-/m1/s1
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n/an/a 0.900n/an/an/an/an/an/a



Novartis Institute for Biomedical Reasearch

Curated by ChEMBL


Assay Description
Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM


J Med Chem 44: 4677-87 (2001)


BindingDB Entry DOI: 10.7270/Q23F4NXH
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM50056252
PNG
((6S,9S)-6-Mercaptomethyl-7-oxo-6,7,8,9,10,11,12,13...)
Show SMILES OC(=O)[C@@H]1CCCCc2ccccc2C[C@H](CS)C(=O)N1
Show InChI InChI=1S/C16H21NO3S/c18-15-13(10-21)9-12-7-2-1-5-11(12)6-3-4-8-14(17-15)16(19)20/h1-2,5,7,13-14,21H,3-4,6,8-10H2,(H,17,18)(H,19,20)/t13-,14+/m1/s1
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n/an/a 0.900n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibitory concentration required to inhibit neutral endopeptidase (NEP)


J Med Chem 40: 506-14 (1997)


Article DOI: 10.1021/jm960583g
BindingDB Entry DOI: 10.7270/Q2TM797S
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM50056252
PNG
((6S,9S)-6-Mercaptomethyl-7-oxo-6,7,8,9,10,11,12,13...)
Show SMILES OC(=O)[C@@H]1CCCCc2ccccc2C[C@H](CS)C(=O)N1
Show InChI InChI=1S/C16H21NO3S/c18-15-13(10-21)9-12-7-2-1-5-11(12)6-3-4-8-14(17-15)16(19)20/h1-2,5,7,13-14,21H,3-4,6,8-10H2,(H,17,18)(H,19,20)/t13-,14+/m1/s1
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n/an/a 0.900n/an/an/an/an/an/a



Novartis Pharmaceuticals Corporation

Curated by ChEMBL


Assay Description
Inhibition of neutral endopeptidase


J Med Chem 40: 495-505 (1997)


Article DOI: 10.1021/jm960582o
BindingDB Entry DOI: 10.7270/Q2ZC81Z3
More data for this
Ligand-Target Pair
Apolipoprotein B-100


(Homo sapiens (Human))
BDBM50107774
PNG
(4,6-Dimethyl-4'-trifluoromethyl-biphenyl-2-carboxy...)
Show SMILES Cc1cc(C)c(-c2ccc(cc2)C(F)(F)F)c(c1)C(=O)Nc1ccc2C[C@H](Cc2c1)NS(=O)(=O)c1cccs1
Show InChI InChI=1S/C29H25F3N2O3S2/c1-17-12-18(2)27(19-5-8-22(9-6-19)29(30,31)32)25(13-17)28(35)33-23-10-7-20-14-24(16-21(20)15-23)34-39(36,37)26-4-3-11-38-26/h3-13,15,24,34H,14,16H2,1-2H3,(H,33,35)/t24-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Novartis Institute for Biomedical Reasearch

Curated by ChEMBL


Assay Description
Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM


J Med Chem 44: 4677-87 (2001)


BindingDB Entry DOI: 10.7270/Q23F4NXH
More data for this
Ligand-Target Pair
Apolipoprotein B-100


(Homo sapiens (Human))
BDBM50107809
PNG
(CHEMBL143284 | {5-[(4,6-Dimethyl-4'-trifluoromethy...)
Show SMILES COC(=O)N[C@H]1Cc2ccc(NC(=O)c3cc(C)cc(C)c3-c3ccc(cc3)C(F)(F)F)cc2C1
Show InChI InChI=1S/C27H25F3N2O3/c1-15-10-16(2)24(17-4-7-20(8-5-17)27(28,29)30)23(11-15)25(33)31-21-9-6-18-12-22(14-19(18)13-21)32-26(34)35-3/h4-11,13,22H,12,14H2,1-3H3,(H,31,33)(H,32,34)/t22-/m0/s1
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n/an/a 1.10n/an/an/an/an/an/a



Novartis Institute for Biomedical Reasearch

Curated by ChEMBL


Assay Description
Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM


J Med Chem 44: 4677-87 (2001)


BindingDB Entry DOI: 10.7270/Q23F4NXH
More data for this
Ligand-Target Pair
Apolipoprotein B-100


(Homo sapiens (Human))
BDBM50107797
PNG
(4'-Fluoro-6-methyl-biphenyl-2-carboxylic acid (2-b...)
Show SMILES Cc1cccc(C(=O)Nc2ccc3CC(Cc3c2)NS(=O)(=O)c2ccccc2)c1-c1ccc(F)cc1
Show InChI InChI=1S/C29H25FN2O3S/c1-19-6-5-9-27(28(19)20-10-13-23(30)14-11-20)29(33)31-24-15-12-21-16-25(18-22(21)17-24)32-36(34,35)26-7-3-2-4-8-26/h2-15,17,25,32H,16,18H2,1H3,(H,31,33)
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n/an/a 1.20n/an/an/an/an/an/a



Novartis Institute for Biomedical Reasearch

Curated by ChEMBL


Assay Description
Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM


J Med Chem 44: 4677-87 (2001)


BindingDB Entry DOI: 10.7270/Q23F4NXH
More data for this
Ligand-Target Pair
Apolipoprotein B-100


(Homo sapiens (Human))
BDBM50107790
PNG
(4'-Trifluoromethyl-biphenyl-2-carboxylic acid (2-b...)
Show SMILES FC(F)(F)c1ccc(cc1)-c1ccccc1C(=O)Nc1ccc2CC(Cc2c1)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C29H23F3N2O3S/c30-29(31,32)22-13-10-19(11-14-22)26-8-4-5-9-27(26)28(35)33-23-15-12-20-16-24(18-21(20)17-23)34-38(36,37)25-6-2-1-3-7-25/h1-15,17,24,34H,16,18H2,(H,33,35)
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n/an/a 1.30n/an/an/an/an/an/a



Novartis Institute for Biomedical Reasearch

Curated by ChEMBL


Assay Description
Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM


J Med Chem 44: 4677-87 (2001)


BindingDB Entry DOI: 10.7270/Q23F4NXH
More data for this
Ligand-Target Pair
Neprilysin


(Oryctolagus cuniculus (rabbit))
BDBM50017742
PNG
(CHEMBL316180 | disodium 2-benzyl-4-(3-carboxylatop...)
Show SMILES [O-]C(=O)CCCNC(=O)[C@@H](C[C@@H](Cc1ccccc1)C([O-])=O)Cc1ccccc1
Show InChI InChI=1S/C23H27NO5/c25-21(26)12-7-13-24-22(27)19(14-17-8-3-1-4-9-17)16-20(23(28)29)15-18-10-5-2-6-11-18/h1-6,8-11,19-20H,7,12-16H2,(H,24,27)(H,25,26)(H,28,29)/p-2/t19-,20-/m1/s1
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n/an/a 1.40n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibition of enkephalinase activity in membranes prepared from rabbit


J Med Chem 32: 2519-26 (1989)


BindingDB Entry DOI: 10.7270/Q2668DSV
More data for this
Ligand-Target Pair
Apolipoprotein B-100


(Homo sapiens (Human))
BDBM50107772
PNG
(4'-Fluoro-6-methyl-biphenyl-2-carboxylic acid [2-(...)
Show SMILES Cc1cccc(C(=O)Nc2ccc3CC(Cc3c2)NS(=O)(=O)c2cccs2)c1-c1ccc(F)cc1
Show InChI InChI=1S/C27H23FN2O3S2/c1-17-4-2-5-24(26(17)18-7-10-21(28)11-8-18)27(31)29-22-12-9-19-14-23(16-20(19)15-22)30-35(32,33)25-6-3-13-34-25/h2-13,15,23,30H,14,16H2,1H3,(H,29,31)
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n/an/a 1.40n/an/an/an/an/an/a



Novartis Institute for Biomedical Reasearch

Curated by ChEMBL


Assay Description
Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM


J Med Chem 44: 4677-87 (2001)


BindingDB Entry DOI: 10.7270/Q23F4NXH
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM21641
PNG
(2-(2-benzyl-3-sulfanylpropanamido)acetic acid | CH...)
Show SMILES OC(=O)CNC(=O)C(CS)Cc1ccccc1
Show InChI InChI=1S/C12H15NO3S/c14-11(15)7-13-12(16)10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,16)(H,14,15)
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n/an/a 1.5n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibition of Neutral endopeptidase by using Leu enkephalin as substrate


J Med Chem 38: 1689-700 (1995)


BindingDB Entry DOI: 10.7270/Q2Z89BD0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50034851
PNG
(3-[(S)-3-Biphenyl-4-yl-2-(phosphonomethyl-amino)-p...)
Show SMILES OC(=O)CCNC(=O)[C@H](Cc1ccc(cc1)-c1ccccc1)NCP(O)(O)=O
Show InChI InChI=1S/C19H23N2O6P/c22-18(23)10-11-20-19(24)17(21-13-28(25,26)27)12-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-9,17,21H,10-13H2,(H,20,24)(H,22,23)(H2,25,26,27)/t17-/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
The compound was tested for inhibition of Neutral endopeptidase by using GAAP as substrate


J Med Chem 38: 1689-700 (1995)


BindingDB Entry DOI: 10.7270/Q2Z89BD0
More data for this
Ligand-Target Pair
Apolipoprotein B-100


(Homo sapiens (Human))
BDBM50107804
PNG
(CHEMBL142975 | {2-[(6-Methyl-4'-trifluoromethyl-bi...)
Show SMILES COC(=O)NC1CCc2ccc(NC(=O)c3cccc(C)c3-c3ccc(cc3)C(F)(F)F)cc2CC1
Show InChI InChI=1S/C28H27F3N2O3/c1-17-4-3-5-24(25(17)19-6-11-21(12-7-19)28(29,30)31)26(34)32-23-15-9-18-8-13-22(33-27(35)36-2)14-10-20(18)16-23/h3-7,9,11-12,15-16,22H,8,10,13-14H2,1-2H3,(H,32,34)(H,33,35)
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n/an/a 1.60n/an/an/an/an/an/a



Novartis Institute for Biomedical Reasearch

Curated by ChEMBL


Assay Description
Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM


J Med Chem 44: 4677-87 (2001)


BindingDB Entry DOI: 10.7270/Q23F4NXH
More data for this
Ligand-Target Pair
Apolipoprotein B-100


(Homo sapiens (Human))
BDBM50107803
PNG
(6-Methyl-4'-trifluoromethyl-biphenyl-2-carboxylic ...)
Show SMILES Cc1cccc(C(=O)Nc2ccc3CCC(CCc3c2)NS(=O)(=O)c2cccs2)c1-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C30H27F3N2O3S2/c1-19-4-2-5-26(28(19)21-7-12-23(13-8-21)30(31,32)33)29(36)34-25-16-10-20-9-14-24(15-11-22(20)18-25)35-40(37,38)27-6-3-17-39-27/h2-8,10,12-13,16-18,24,35H,9,11,14-15H2,1H3,(H,34,36)
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n/an/a 1.60n/an/an/an/an/an/a



Novartis Institute for Biomedical Reasearch

Curated by ChEMBL


Assay Description
Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM


J Med Chem 44: 4677-87 (2001)


BindingDB Entry DOI: 10.7270/Q23F4NXH
More data for this
Ligand-Target Pair
Apolipoprotein B-100


(Homo sapiens (Human))
BDBM50107787
PNG
((S)-6-methyl-N-(2-(pyridin-2-ylmethylamino)-2,3-di...)
Show SMILES Cc1cccc(C(=O)Nc2ccc3C[C@@H](Cc3c2)NCc2ccccn2)c1-c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C30H26F3N3O/c1-19-5-4-7-27(28(19)20-8-11-23(12-9-20)30(31,32)33)29(37)36-24-13-10-21-15-26(17-22(21)16-24)35-18-25-6-2-3-14-34-25/h2-14,16,26,35H,15,17-18H2,1H3,(H,36,37)/t26-/m0/s1
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n/an/a 1.70n/an/an/an/an/an/a



Novartis Institute for Biomedical Reasearch

Curated by ChEMBL


Assay Description
Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM


J Med Chem 44: 4677-87 (2001)


BindingDB Entry DOI: 10.7270/Q23F4NXH
More data for this
Ligand-Target Pair
Apolipoprotein B-100


(Homo sapiens (Human))
BDBM50107810
PNG
(6-Methyl-4'-trifluoromethyl-biphenyl-2-carboxylic ...)
Show SMILES Cc1cccc(C(=O)Nc2ccc3C[C@H](Cc3c2)NS(C)(=O)=O)c1-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C25H23F3N2O3S/c1-15-4-3-5-22(23(15)16-6-9-19(10-7-16)25(26,27)28)24(31)29-20-11-8-17-12-21(14-18(17)13-20)30-34(2,32)33/h3-11,13,21,30H,12,14H2,1-2H3,(H,29,31)/t21-/m1/s1
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n/an/a 1.80n/an/an/an/an/an/a



Novartis Institute for Biomedical Reasearch

Curated by ChEMBL


Assay Description
Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM


J Med Chem 44: 4677-87 (2001)


BindingDB Entry DOI: 10.7270/Q23F4NXH
More data for this
Ligand-Target Pair
Apolipoprotein B-100


(Homo sapiens (Human))
BDBM50107812
PNG
(CHEMBL142928 | {5-[(6,4'-Bis-trifluoromethyl-biphe...)
Show SMILES COC(=O)N[C@H]1Cc2ccc(NC(=O)c3cccc(c3-c3ccc(cc3)C(F)(F)F)C(F)(F)F)cc2C1
Show InChI InChI=1S/C26H20F6N2O3/c1-37-24(36)34-19-11-15-7-10-18(12-16(15)13-19)33-23(35)20-3-2-4-21(26(30,31)32)22(20)14-5-8-17(9-6-14)25(27,28)29/h2-10,12,19H,11,13H2,1H3,(H,33,35)(H,34,36)/t19-/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



Novartis Institute for Biomedical Reasearch

Curated by ChEMBL


Assay Description
Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM


J Med Chem 44: 4677-87 (2001)


BindingDB Entry DOI: 10.7270/Q23F4NXH
More data for this
Ligand-Target Pair
Apolipoprotein B-100


(Homo sapiens (Human))
BDBM50107775
PNG
(4-{5-[(6-Methyl-4'-trifluoromethyl-biphenyl-2-carb...)
Show SMILES COC(=O)N1CCN(CC1)[C@H]1Cc2ccc(NC(=O)c3cccc(C)c3-c3ccc(cc3)C(F)(F)F)cc2C1
Show InChI InChI=1S/C30H30F3N3O3/c1-19-4-3-5-26(27(19)20-6-9-23(10-7-20)30(31,32)33)28(37)34-24-11-8-21-17-25(18-22(21)16-24)35-12-14-36(15-13-35)29(38)39-2/h3-11,16,25H,12-15,17-18H2,1-2H3,(H,34,37)/t25-/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



Novartis Institute for Biomedical Reasearch

Curated by ChEMBL


Assay Description
Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM


J Med Chem 44: 4677-87 (2001)


BindingDB Entry DOI: 10.7270/Q23F4NXH
More data for this
Ligand-Target Pair
Apolipoprotein B-100


(Homo sapiens (Human))
BDBM50107798
PNG
(CHEMBL139992 | {5-[(4'-Trifluoromethyl-biphenyl-2-...)
Show SMILES COC(=O)N[C@H]1Cc2ccc(NC(=O)c3ccccc3-c3ccc(cc3)C(F)(F)F)cc2C1
Show InChI InChI=1S/C25H21F3N2O3/c1-33-24(32)30-20-12-16-8-11-19(13-17(16)14-20)29-23(31)22-5-3-2-4-21(22)15-6-9-18(10-7-15)25(26,27)28/h2-11,13,20H,12,14H2,1H3,(H,29,31)(H,30,32)/t20-/m0/s1
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n/an/a 1.90n/an/an/an/an/an/a



Novartis Institute for Biomedical Reasearch

Curated by ChEMBL


Assay Description
Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM


J Med Chem 44: 4677-87 (2001)


BindingDB Entry DOI: 10.7270/Q23F4NXH
More data for this
Ligand-Target Pair
Apolipoprotein B-100


(Homo sapiens (Human))
BDBM50107815
PNG
(6-Methyl-4'-trifluoromethyl-biphenyl-2-carboxylic ...)
Show SMILES Cc1cccc(C(=O)Nc2ccc3CC(CNS(=O)(=O)c4cccs4)Cc3c2)c1-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C29H25F3N2O3S2/c1-18-4-2-5-25(27(18)20-7-10-23(11-8-20)29(30,31)32)28(35)34-24-12-9-21-14-19(15-22(21)16-24)17-33-39(36,37)26-6-3-13-38-26/h2-13,16,19,33H,14-15,17H2,1H3,(H,34,35)
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n/an/a 1.90n/an/an/an/an/an/a



Novartis Institute for Biomedical Reasearch

Curated by ChEMBL


Assay Description
Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM


J Med Chem 44: 4677-87 (2001)


BindingDB Entry DOI: 10.7270/Q23F4NXH
More data for this
Ligand-Target Pair
Apolipoprotein B-100


(Homo sapiens (Human))
BDBM50107800
PNG
(CHEMBL356126 | {2-[(4'-Chloro-6-methyl-biphenyl-2-...)
Show SMILES COC(=O)NC1CCc2ccc(NC(=O)c3cccc(C)c3-c3ccc(Cl)cc3)cc2CC1
Show InChI InChI=1S/C27H27ClN2O3/c1-17-4-3-5-24(25(17)19-6-11-21(28)12-7-19)26(31)29-23-15-9-18-8-13-22(30-27(32)33-2)14-10-20(18)16-23/h3-7,9,11-12,15-16,22H,8,10,13-14H2,1-2H3,(H,29,31)(H,30,32)
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n/an/a 2n/an/an/an/an/an/a



Novartis Institute for Biomedical Reasearch

Curated by ChEMBL


Assay Description
Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM


J Med Chem 44: 4677-87 (2001)


BindingDB Entry DOI: 10.7270/Q23F4NXH
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50034851
PNG
(3-[(S)-3-Biphenyl-4-yl-2-(phosphonomethyl-amino)-p...)
Show SMILES OC(=O)CCNC(=O)[C@H](Cc1ccc(cc1)-c1ccccc1)NCP(O)(O)=O
Show InChI InChI=1S/C19H23N2O6P/c22-18(23)10-11-20-19(24)17(21-13-28(25,26)27)12-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-9,17,21H,10-13H2,(H,20,24)(H,22,23)(H2,25,26,27)/t17-/m0/s1
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CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibition of Neutral endopeptidase by using ANF(atrial natriuretic factor) as substrate


J Med Chem 38: 1689-700 (1995)


BindingDB Entry DOI: 10.7270/Q2Z89BD0
More data for this
Ligand-Target Pair
Neprilysin


(Oryctolagus cuniculus (rabbit))
BDBM50017736
PNG
(2-Benzyl-4-(3-carboxy-propionylamino)-5-phenyl-pen...)
Show SMILES OC(=O)CCC(=O)NC(C[C@@H](Cc1ccccc1)C(O)=O)Cc1ccccc1
Show InChI InChI=1S/C22H25NO5/c24-20(11-12-21(25)26)23-19(14-17-9-5-2-6-10-17)15-18(22(27)28)13-16-7-3-1-4-8-16/h1-10,18-19H,11-15H2,(H,23,24)(H,25,26)(H,27,28)/t18-,19?/m1/s1
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CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibition of enkephalinase activity in membranes prepared from rabbit


J Med Chem 32: 2519-26 (1989)


BindingDB Entry DOI: 10.7270/Q2668DSV
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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CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Tested for 50% inhibition of Angiotensin converting enzyme(ACE) obtained from rabbit lung (in vitro)


J Med Chem 37: 1823-32 (1994)


BindingDB Entry DOI: 10.7270/Q280537C
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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CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Tested for 50% inhibition of Angiotensin converting enzyme(ACE) obtained from rabbit lung (in vitro)


J Med Chem 37: 1823-32 (1994)


BindingDB Entry DOI: 10.7270/Q280537C
More data for this
Ligand-Target Pair
Apolipoprotein B-100


(Homo sapiens (Human))
BDBM50107802
PNG
(4'-Chloro-6-methoxy-biphenyl-2-carboxylic acid (2-...)
Show SMILES COc1cccc(C(=O)Nc2ccc3CC(Cc3c2)NS(=O)(=O)c2ccccc2)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C29H25ClN2O4S/c1-36-27-9-5-8-26(28(27)19-10-13-22(30)14-11-19)29(33)31-23-15-12-20-16-24(18-21(20)17-23)32-37(34,35)25-6-3-2-4-7-25/h2-15,17,24,32H,16,18H2,1H3,(H,31,33)
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Novartis Institute for Biomedical Reasearch

Curated by ChEMBL


Assay Description
Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM


J Med Chem 44: 4677-87 (2001)


BindingDB Entry DOI: 10.7270/Q23F4NXH
More data for this
Ligand-Target Pair
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (Human))
BDBM50038591
PNG
(6-(5-Chloro-1-methyl-2-pyridin-3-yl-1H-indol-3-yl)...)
Show SMILES Cn1c(c(CCCCCC(O)=O)c2cc(Cl)ccc12)-c1cccnc1
Show InChI InChI=1S/C20H21ClN2O2/c1-23-18-10-9-15(21)12-17(18)16(7-3-2-4-8-19(24)25)20(23)14-6-5-11-22-13-14/h5-6,9-13H,2-4,7-8H2,1H3,(H,24,25)
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CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Tested for 50% inhibition of thromboxane synthase (TxS) in human platelets (in vitro)


J Med Chem 37: 1823-32 (1994)


BindingDB Entry DOI: 10.7270/Q280537C
More data for this
Ligand-Target Pair
Apolipoprotein B-100


(Homo sapiens (Human))
BDBM50107788
PNG
(CHEMBL143514 | {5-[(4-Methyl-4'-trifluoromethyl-bi...)
Show SMILES COC(=O)N[C@H]1Cc2ccc(NC(=O)c3cc(C)ccc3-c3ccc(cc3)C(F)(F)F)cc2C1
Show InChI InChI=1S/C26H23F3N2O3/c1-15-3-10-22(16-4-7-19(8-5-16)26(27,28)29)23(11-15)24(32)30-20-9-6-17-12-21(14-18(17)13-20)31-25(33)34-2/h3-11,13,21H,12,14H2,1-2H3,(H,30,32)(H,31,33)/t21-/m0/s1
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n/an/a 2.20n/an/an/an/an/an/a



Novartis Institute for Biomedical Reasearch

Curated by ChEMBL


Assay Description
Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM


J Med Chem 44: 4677-87 (2001)


BindingDB Entry DOI: 10.7270/Q23F4NXH
More data for this
Ligand-Target Pair
Apolipoprotein B-100


(Homo sapiens (Human))
BDBM50107811
PNG
(CHEMBL142733 | {5-[(4,6-Dimethyl-4'-trifluoromethy...)
Show SMILES COC(=O)NCC1Cc2ccc(NC(=O)c3cc(C)cc(C)c3-c3ccc(cc3)C(F)(F)F)cc2C1
Show InChI InChI=1S/C28H27F3N2O3/c1-16-10-17(2)25(19-4-7-22(8-5-19)28(29,30)31)24(11-16)26(34)33-23-9-6-20-12-18(13-21(20)14-23)15-32-27(35)36-3/h4-11,14,18H,12-13,15H2,1-3H3,(H,32,35)(H,33,34)
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n/an/a 2.20n/an/an/an/an/an/a



Novartis Institute for Biomedical Reasearch

Curated by ChEMBL


Assay Description
Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM


J Med Chem 44: 4677-87 (2001)


BindingDB Entry DOI: 10.7270/Q23F4NXH
More data for this
Ligand-Target Pair
Apolipoprotein B-100


(Homo sapiens (Human))
BDBM50107805
PNG
(6-Methyl-4'-trifluoromethyl-biphenyl-2-carboxylic ...)
Show SMILES Cc1cccc(C(=O)Nc2ccc3CCC(CCc3c2)NS(C)(=O)=O)c1-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C27H27F3N2O3S/c1-17-4-3-5-24(25(17)19-6-11-21(12-7-19)27(28,29)30)26(33)31-23-15-9-18-8-13-22(32-36(2,34)35)14-10-20(18)16-23/h3-7,9,11-12,15-16,22,32H,8,10,13-14H2,1-2H3,(H,31,33)
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Novartis Institute for Biomedical Reasearch

Curated by ChEMBL


Assay Description
Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM


J Med Chem 44: 4677-87 (2001)


BindingDB Entry DOI: 10.7270/Q23F4NXH
More data for this
Ligand-Target Pair
Apolipoprotein B-100


(Homo sapiens (Human))
BDBM50107792
PNG
(4'-Chloro-6-methyl-biphenyl-2-carboxylic acid (2-b...)
Show SMILES Cc1cccc(C(=O)Nc2ccc3CC(Cc3c2)NS(=O)(=O)c2ccccc2)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C29H25ClN2O3S/c1-19-6-5-9-27(28(19)20-10-13-23(30)14-11-20)29(33)31-24-15-12-21-16-25(18-22(21)17-24)32-36(34,35)26-7-3-2-4-8-26/h2-15,17,25,32H,16,18H2,1H3,(H,31,33)
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Novartis Institute for Biomedical Reasearch

Curated by ChEMBL


Assay Description
Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM


J Med Chem 44: 4677-87 (2001)


BindingDB Entry DOI: 10.7270/Q23F4NXH
More data for this
Ligand-Target Pair
Apolipoprotein B-100


(Homo sapiens (Human))
BDBM50107785
PNG
(CHEMBL341974 | {2-[(4,6-Dimethyl-4'-trifluoromethy...)
Show SMILES COC(=O)NC1CCc2ccc(NC(=O)c3cc(C)cc(C)c3-c3ccc(cc3)C(F)(F)F)cc2CC1
Show InChI InChI=1S/C29H29F3N2O3/c1-17-14-18(2)26(20-4-9-22(10-5-20)29(30,31)32)25(15-17)27(35)33-24-13-7-19-6-11-23(34-28(36)37-3)12-8-21(19)16-24/h4-5,7,9-10,13-16,23H,6,8,11-12H2,1-3H3,(H,33,35)(H,34,36)
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n/an/a 2.40n/an/an/an/an/an/a



Novartis Institute for Biomedical Reasearch

Curated by ChEMBL


Assay Description
Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM


J Med Chem 44: 4677-87 (2001)


BindingDB Entry DOI: 10.7270/Q23F4NXH
More data for this
Ligand-Target Pair
Apolipoprotein B-100


(Homo sapiens (Human))
BDBM50107793
PNG
(CHEMBL358141 | {5-[(4,6-Dimethyl-4'-trifluoromethy...)
Show SMILES COC(=O)N[C@@H]1Cc2ccc(NC(=O)c3cc(C)cc(C)c3-c3ccc(cc3)C(F)(F)F)cc2C1
Show InChI InChI=1S/C27H25F3N2O3/c1-15-10-16(2)24(17-4-7-20(8-5-17)27(28,29)30)23(11-15)25(33)31-21-9-6-18-12-22(14-19(18)13-21)32-26(34)35-3/h4-11,13,22H,12,14H2,1-3H3,(H,31,33)(H,32,34)/t22-/m1/s1
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n/an/a 2.5n/an/an/an/an/an/a



Novartis Institute for Biomedical Reasearch

Curated by ChEMBL


Assay Description
Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM


J Med Chem 44: 4677-87 (2001)


BindingDB Entry DOI: 10.7270/Q23F4NXH
More data for this
Ligand-Target Pair
Apolipoprotein B-100


(Homo sapiens (Human))
BDBM50107781
PNG
(6,4'-Dimethyl-biphenyl-2-carboxylic acid (2-benzen...)
Show SMILES Cc1ccc(cc1)-c1c(C)cccc1C(=O)Nc1ccc2CC(Cc2c1)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C30H28N2O3S/c1-20-11-13-22(14-12-20)29-21(2)7-6-10-28(29)30(33)31-25-16-15-23-17-26(19-24(23)18-25)32-36(34,35)27-8-4-3-5-9-27/h3-16,18,26,32H,17,19H2,1-2H3,(H,31,33)
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n/an/a 2.5n/an/an/an/an/an/a



Novartis Institute for Biomedical Reasearch

Curated by ChEMBL


Assay Description
Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM


J Med Chem 44: 4677-87 (2001)


BindingDB Entry DOI: 10.7270/Q23F4NXH
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50021790
PNG
((S,S)1-(3-Mercapto-2-methyl-propionyl)-2,3-dihydro...)
Show SMILES CC(CS)C(=O)N1C(Cc2ccccc12)C(O)=O
Show InChI InChI=1S/C13H15NO3S/c1-8(7-18)12(15)14-10-5-3-2-4-9(10)6-11(14)13(16)17/h2-5,8,11,18H,6-7H2,1H3,(H,16,17)
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n/an/a 2.60n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase in Escherichia coli


J Med Chem 26: 1267-77 (1983)


BindingDB Entry DOI: 10.7270/Q29024B9
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50021783
PNG
(1-(3-Mercapto-propionyl)-2,3-dihydro-1H-indole-2-c...)
Show SMILES OC(=O)C1Cc2ccccc2N1C(=O)CCS
Show InChI InChI=1S/C12H13NO3S/c14-11(5-6-17)13-9-4-2-1-3-8(9)7-10(13)12(15)16/h1-4,10,17H,5-7H2,(H,15,16)
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n/an/a 2.60n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of Angiotensin I converting enzyme


J Med Chem 26: 1267-77 (1983)


BindingDB Entry DOI: 10.7270/Q29024B9
More data for this
Ligand-Target Pair
Apolipoprotein B-100


(Homo sapiens (Human))
BDBM50107777
PNG
(4,6-Dimethyl-4'-trifluoromethyl-biphenyl-2-carboxy...)
Show SMILES Cc1cc(C)c(-c2ccc(cc2)C(F)(F)F)c(c1)C(=O)Nc1ccc2C[C@@H](Cc2c1)NS(=O)(=O)c1cccs1
Show InChI InChI=1S/C29H25F3N2O3S2/c1-17-12-18(2)27(19-5-8-22(9-6-19)29(30,31)32)25(13-17)28(35)33-23-10-7-20-14-24(16-21(20)15-23)34-39(36,37)26-4-3-11-38-26/h3-13,15,24,34H,14,16H2,1-2H3,(H,33,35)/t24-/m0/s1
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n/an/a 2.60n/an/an/an/an/an/a



Novartis Institute for Biomedical Reasearch

Curated by ChEMBL


Assay Description
Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM


J Med Chem 44: 4677-87 (2001)


BindingDB Entry DOI: 10.7270/Q23F4NXH
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50021184
PNG
(1-(4-Benzyloxycarbonylamino-4-carboxy-butyryl)-oct...)
Show SMILES OC(=O)[C@@H](CCC(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(O)=O)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C22H28N2O7/c25-19(24-17-9-5-4-8-15(17)12-18(24)21(28)29)11-10-16(20(26)27)23-22(30)31-13-14-6-2-1-3-7-14/h1-3,6-7,15-18H,4-5,8-13H2,(H,23,30)(H,26,27)(H,28,29)/t15-,16+,17-,18-/m0/s1
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n/an/a 2.70n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of angiotensin I converting enzyme from rabbit lung


J Med Chem 28: 1606-11 (1985)


BindingDB Entry DOI: 10.7270/Q2TT4RHP
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM50056249
PNG
((6S,9S)-6-Mercaptomethyl-7-oxo-5,6,7,8,9,10,11,12,...)
Show SMILES OC(=O)[C@@H]1CCCCCc2ccccc2C[C@H](CS)C(=O)N1
Show InChI InChI=1S/C17H23NO3S/c19-16-14(11-22)10-13-8-5-4-7-12(13)6-2-1-3-9-15(18-16)17(20)21/h4-5,7-8,14-15,22H,1-3,6,9-11H2,(H,18,19)(H,20,21)/t14-,15+/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Novartis Pharmaceuticals Corporation

Curated by ChEMBL


Assay Description
Inhibition of neutral endopeptidase


J Med Chem 40: 495-505 (1997)


Article DOI: 10.1021/jm960582o
BindingDB Entry DOI: 10.7270/Q2ZC81Z3
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM21641
PNG
(2-(2-benzyl-3-sulfanylpropanamido)acetic acid | CH...)
Show SMILES OC(=O)CNC(=O)C(CS)Cc1ccccc1
Show InChI InChI=1S/C12H15NO3S/c14-11(15)7-13-12(16)10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,16)(H,14,15)
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n/an/a 3n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibition of enkephalinase activity in synaptic membranes prepared from rat striatum


J Med Chem 32: 2519-26 (1989)


BindingDB Entry DOI: 10.7270/Q2668DSV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neprilysin


(Homo sapiens (Human))
BDBM50056249
PNG
((6S,9S)-6-Mercaptomethyl-7-oxo-5,6,7,8,9,10,11,12,...)
Show SMILES OC(=O)[C@@H]1CCCCCc2ccccc2C[C@H](CS)C(=O)N1
Show InChI InChI=1S/C17H23NO3S/c19-16-14(11-22)10-13-8-5-4-7-12(13)6-2-1-3-9-15(18-16)17(20)21/h4-5,7-8,14-15,22H,1-3,6,9-11H2,(H,18,19)(H,20,21)/t14-,15+/m1/s1
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n/an/a 3n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibitory concentration required to inhibit neutral endopeptidase (NEP)


J Med Chem 40: 506-14 (1997)


Article DOI: 10.1021/jm960583g
BindingDB Entry DOI: 10.7270/Q2TM797S
More data for this
Ligand-Target Pair
Apolipoprotein B-100


(Homo sapiens (Human))
BDBM50107770
PNG
(4'-Chloro-6-methyl-biphenyl-2-carboxylic acid [2-(...)
Show SMILES Cc1cccc(C(=O)Nc2ccc3CC(Cc3c2)NS(=O)(=O)c2cccs2)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C27H23ClN2O3S2/c1-17-4-2-5-24(26(17)18-7-10-21(28)11-8-18)27(31)29-22-12-9-19-14-23(16-20(19)15-22)30-35(32,33)25-6-3-13-34-25/h2-13,15,23,30H,14,16H2,1H3,(H,29,31)
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n/an/a 3n/an/an/an/an/an/a



Novartis Institute for Biomedical Reasearch

Curated by ChEMBL


Assay Description
Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM


J Med Chem 44: 4677-87 (2001)


BindingDB Entry DOI: 10.7270/Q23F4NXH
More data for this
Ligand-Target Pair
Apolipoprotein B-100


(Homo sapiens (Human))
BDBM50107783
PNG
(CHEMBL343837 | {5-[(4'-Chloro-4,6-dimethyl-bipheny...)
Show SMILES COC(=O)NC1Cc2ccc(NC(=O)c3cc(C)cc(C)c3-c3ccc(Cl)cc3)cc2C1
Show InChI InChI=1S/C26H25ClN2O3/c1-15-10-16(2)24(17-4-7-20(27)8-5-17)23(11-15)25(30)28-21-9-6-18-12-22(14-19(18)13-21)29-26(31)32-3/h4-11,13,22H,12,14H2,1-3H3,(H,28,30)(H,29,31)
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n/an/a 3.40n/an/an/an/an/an/a



Novartis Institute for Biomedical Reasearch

Curated by ChEMBL


Assay Description
Inhibition of apolipoprotein B (apoB) secreted by human hepatoma cells (Hep G2) at 100 nM


J Med Chem 44: 4677-87 (2001)


BindingDB Entry DOI: 10.7270/Q23F4NXH
More data for this
Ligand-Target Pair
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (Human))
BDBM50038593
PNG
(CHEMBL301130 | Potassium ;2-(1-Carboxymethyl-2-oxo...)
Show SMILES Cn1c(c(CCCCCC(=O)NCCCC[C@H](N[C@@H]2CCc3ccccc3N(CC([O-])=O)C2=O)C([O-])=O)c2cc(Cl)ccc12)-c1cccnc1
Show InChI InChI=1S/C38H44ClN5O6/c1-43-33-19-17-27(39)22-29(33)28(36(43)26-11-9-20-40-23-26)12-3-2-4-15-34(45)41-21-8-7-13-31(38(49)50)42-30-18-16-25-10-5-6-14-32(25)44(37(30)48)24-35(46)47/h5-6,9-11,14,17,19-20,22-23,30-31,42H,2-4,7-8,12-13,15-16,18,21,24H2,1H3,(H,41,45)(H,46,47)(H,49,50)/p-2/t30-,31+/m1/s1
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n/an/a 4n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Tested for 50% inhibition of thromboxane synthase (TxS) in human platelets (in vitro)


J Med Chem 37: 1823-32 (1994)


BindingDB Entry DOI: 10.7270/Q280537C
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM50056259
PNG
((3S,6S)-3-Mercaptomethyl-4-oxo-5-aza-bicyclo[11.3....)
Show SMILES OC(=O)[C@@H]1CCCCCCc2cccc(C[C@H](CS)C(=O)N1)c2
Show InChI InChI=1S/C18H25NO3S/c20-17-15(12-23)11-14-8-5-7-13(10-14)6-3-1-2-4-9-16(19-17)18(21)22/h5,7-8,10,15-16,23H,1-4,6,9,11-12H2,(H,19,20)(H,21,22)/t15-,16+/m1/s1
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n/an/a 4n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibitory concentration required to inhibit neutral endopeptidase (NEP)


J Med Chem 40: 506-14 (1997)


Article DOI: 10.1021/jm960583g
BindingDB Entry DOI: 10.7270/Q2TM797S
More data for this
Ligand-Target Pair
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