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Articleid 50029130

Compile data set for download or QSAR
Found 6 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
Neprilysin


(Rattus norvegicus (Rat))		BDBM50281657
PNG
(CHEMBL434492 | Candoxatrilat | candoxatrilate | ci...)
Show SMILES COCCOC[C@H](CC1(CCCC1)C(=O)N[C@H]1CC[C@H](CC1)C(O)=O)C(O)=O |wU:19.23,16.16,wD:6.6,(3.37,-.79,;4.72,-1.56,;4.72,-3.1,;6.05,-3.87,;6.05,-5.41,;7.38,-6.18,;7.38,-7.71,;8.48,-8.8,;9.96,-8.4,;11.29,-7.61,;10.97,-6.11,;9.43,-5.96,;8.82,-7.37,;11.02,-9.52,;11.02,-11.06,;12.35,-8.75,;13.68,-9.52,;15.01,-8.73,;16.34,-9.5,;16.34,-11.04,;15,-11.81,;13.68,-11.04,;17.67,-11.83,;19,-11.07,;17.67,-13.37,;6.05,-8.49,;4.72,-7.71,;6.05,-10.03,)|
Show InChI InChI=1S/C20H33NO7/c1-27-10-11-28-13-15(18(24)25)12-20(8-2-3-9-20)19(26)21-16-6-4-14(5-7-16)17(22)23/h14-16H,2-13H2,1H3,(H,21,26)(H,22,23)(H,24,25)/t14-,15-,16+/m0/s1
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n/an/a 38n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested for its inhibitory activity against neutral endopeptidase (EC.3.4.24.111) in rat kidney

Bioorg Med Chem Lett 3: 825-830 (1993)


Article DOI: 10.1016/S0960-894X(00)80674-5
BindingDB Entry DOI: 10.7270/Q22807J2
More data for this
Ligand-Target Pair
Neprilysin


(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 40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested for its inhibitory activity against neutral endopeptidase (EC.3.4.24.111) in rat kidney

Bioorg Med Chem Lett 3: 825-830 (1993)


Article DOI: 10.1016/S0960-894X(00)80674-5
BindingDB Entry DOI: 10.7270/Q22807J2
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Neprilysin


(Rattus norvegicus (Rat))		BDBM50281655
PNG
((1S,3R)-3-(2-Mercaptomethyl-3-phenyl-propionylamin...)
Show SMILES OC(=O)[C@H]1CCC[C@H](C1)NC(=O)C(CS)Cc1ccccc1
Show InChI InChI=1S/C17H23NO3S/c19-16(14(11-22)9-12-5-2-1-3-6-12)18-15-8-4-7-13(10-15)17(20)21/h1-3,5-6,13-15,22H,4,7-11H2,(H,18,19)(H,20,21)/t13-,14?,15+/m0/s1
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n/an/a 180n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested for its inhibitory activity against neutral endopeptidase (EC.3.4.24.111) in rat kidney

Bioorg Med Chem Lett 3: 825-830 (1993)


Article DOI: 10.1016/S0960-894X(00)80674-5
BindingDB Entry DOI: 10.7270/Q22807J2
More data for this
Ligand-Target Pair
Neprilysin


(Rattus norvegicus (Rat))		BDBM50281654
PNG
((1S,3R)-3-[(1-Mercaptomethyl-cyclopentanecarbonyl)...)
Show SMILES OC(=O)[C@H]1CCC[C@H](C1)NC(=O)C1(CS)CCCC1
Show InChI InChI=1S/C14H23NO3S/c16-12(17)10-4-3-5-11(8-10)15-13(18)14(9-19)6-1-2-7-14/h10-11,19H,1-9H2,(H,15,18)(H,16,17)/t10-,11+/m0/s1
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n/an/a 215n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested for its inhibitory activity against neutral endopeptidase (EC.3.4.24.111) in rat kidney

Bioorg Med Chem Lett 3: 825-830 (1993)


Article DOI: 10.1016/S0960-894X(00)80674-5
BindingDB Entry DOI: 10.7270/Q22807J2
More data for this
Ligand-Target Pair
Neprilysin


(Rattus norvegicus (Rat))		BDBM50281653
PNG
((S)-2-[(1-Mercaptomethyl-cyclopentanecarbonyl)-ami...)
Show SMILES OC(=O)[C@H](Cc1ccccc1)NC(=O)C1(CS)CCCC1
Show InChI InChI=1S/C16H21NO3S/c18-14(19)13(10-12-6-2-1-3-7-12)17-15(20)16(11-21)8-4-5-9-16/h1-3,6-7,13,21H,4-5,8-11H2,(H,17,20)(H,18,19)/t13-/m0/s1
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n/an/a 220n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested for its inhibitory activity against neutral endopeptidase (EC.3.4.24.111) in rat kidney

Bioorg Med Chem Lett 3: 825-830 (1993)


Article DOI: 10.1016/S0960-894X(00)80674-5
BindingDB Entry DOI: 10.7270/Q22807J2
More data for this
Ligand-Target Pair
Neprilysin


(Rattus norvegicus (Rat))		BDBM50281656
PNG
(CHEMBL167249 | x(1S,3R)-3-[(1-Mercaptomethyl-cyclo...)
Show SMILES OC(=O)[C@H]1CCC[C@H](C1)NC(=O)C1(CS)CCCCC1
Show InChI InChI=1S/C15H25NO3S/c17-13(18)11-5-4-6-12(9-11)16-14(19)15(10-20)7-2-1-3-8-15/h11-12,20H,1-10H2,(H,16,19)(H,17,18)/t11-,12+/m0/s1
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n/an/a 310n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested for its inhibitory activity against neutral endopeptidase (EC.3.4.24.111) in rat kidney

Bioorg Med Chem Lett 3: 825-830 (1993)


Article DOI: 10.1016/S0960-894X(00)80674-5
BindingDB Entry DOI: 10.7270/Q22807J2
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%