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Compile Data Set for Download or QSAR

Found 94 hits with Last Name = 'rovnyak' and Initial = 'gc'   
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
Voltage-gated L-type calcium channel


(Homo sapiens (Human))
BDBM50318494
PNG
(3-ethyl 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,...)
Show SMILES CCOC(=O)C1=C(C)N=C(C)C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OC |c:5,t:8|
Show InChI InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,14,16H,5H2,1-4H3
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n/an/a 1n/an/an/an/an/an/a



Squibb Institute for Medical Research

Curated by ChEMBL




J Med Chem 33: 2629-35 (1990)


BindingDB Entry DOI: 10.7270/Q2XD13XV
More data for this
Ligand-Target Pair
Voltage-gated L-type calcium channel


(Homo sapiens (Human))
BDBM50228791
PNG
(CHEMBL329897)
Show SMILES CCO\C(O)=C1\C(N(C(=O)OCC)C(=S)N=C1C)c1cccc(Cl)c1Cl |c:15|
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Squibb Institute for Medical Research

Curated by ChEMBL




J Med Chem 33: 2629-35 (1990)


BindingDB Entry DOI: 10.7270/Q2XD13XV
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50282859
PNG
((2S,4S)-1-[(S)-2-((S)-2-Mercaptomethyl-3-phenyl-pr...)
Show SMILES C[C@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)N1C[C@H](C[C@H]1C(O)=O)Sc1ccccc1
Show InChI InChI=1S/C24H28N2O4S2/c1-16(25-22(27)18(15-31)12-17-8-4-2-5-9-17)23(28)26-14-20(13-21(26)24(29)30)32-19-10-6-3-7-11-19/h2-11,16,18,20-21,31H,12-15H2,1H3,(H,25,27)(H,29,30)/t16-,18+,20-,21-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of rat kidney neutral endopeptidase (NEP) by fluorometric assay using Dansyl-Gly-Phe-Arg as substrate


Bioorg Med Chem Lett 4: 1783-1788 (1994)


Article DOI: 10.1016/S0960-894X(01)80371-1
BindingDB Entry DOI: 10.7270/Q2Z3204W
More data for this
Ligand-Target Pair
Voltage-gated L-type calcium channel


(Homo sapiens (Human))
BDBM50228797
PNG
(CHEMBL89260)
Show SMILES CCOC(=O)N1C(\C(=C(/O)OC(C)C)C(C)=NC1=S)c1cccc(c1)[N+]([O-])=O |c:15|
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n/an/a 1.70n/an/an/an/an/an/a



Squibb Institute for Medical Research

Curated by ChEMBL




J Med Chem 33: 2629-35 (1990)


BindingDB Entry DOI: 10.7270/Q2XD13XV
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50282855
PNG
((S)-1-[(S)-2-((S)-2-Mercaptomethyl-3-phenyl-propio...)
Show SMILES CCC[C@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C20H28N2O4S/c1-2-7-16(19(24)22-11-6-10-17(22)20(25)26)21-18(23)15(13-27)12-14-8-4-3-5-9-14/h3-5,8-9,15-17,27H,2,6-7,10-13H2,1H3,(H,21,23)(H,25,26)/t15-,16+,17+/m1/s1
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of rat kidney neutral endopeptidase (NEP) by fluorometric assay using Dansyl-Gly-Phe-Arg as substrate


Bioorg Med Chem Lett 4: 1783-1788 (1994)


Article DOI: 10.1016/S0960-894X(01)80371-1
BindingDB Entry DOI: 10.7270/Q2Z3204W
More data for this
Ligand-Target Pair
Voltage-gated L-type calcium channel


(Homo sapiens (Human))
BDBM50228807
PNG
(CHEMBL2092901)
Show SMILES CCOC(=O)N1[C@@H](\C(=C(/O)OC(C)C)C(C)=NC1=S)c1cccc(c1)[N+]([O-])=O |r,c:15|
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n/an/a 2n/an/an/an/an/an/a



Squibb Institute for Medical Research

Curated by ChEMBL




J Med Chem 33: 2629-35 (1990)


BindingDB Entry DOI: 10.7270/Q2XD13XV
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50282848
PNG
(1-{2-[(S)-3-(2-Chloro-phenyl)-2-mercaptomethyl-pro...)
Show SMILES C[C@H](NC(=O)[C@@H](CS)Cc1ccccc1Cl)C(=O)N1CCC[C@@H]1C(O)=O
Show InChI InChI=1S/C18H23ClN2O4S/c1-11(17(23)21-8-4-7-15(21)18(24)25)20-16(22)13(10-26)9-12-5-2-3-6-14(12)19/h2-3,5-6,11,13,15,26H,4,7-10H2,1H3,(H,20,22)(H,24,25)/t11-,13+,15+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of rat kidney neutral endopeptidase (NEP) by fluorometric assay using Dansyl-Gly-Phe-Arg as substrate


Bioorg Med Chem Lett 4: 1783-1788 (1994)


Article DOI: 10.1016/S0960-894X(01)80371-1
BindingDB Entry DOI: 10.7270/Q2Z3204W
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50282845
PNG
((S)-1-[(S)-2-((S)-2-Mercaptomethyl-3-phenyl-propio...)
Show SMILES C[C@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)N1[C@@H](Cc2ccccc12)C(O)=O
Show InChI InChI=1S/C22H24N2O4S/c1-14(23-20(25)17(13-29)11-15-7-3-2-4-8-15)21(26)24-18-10-6-5-9-16(18)12-19(24)22(27)28/h2-10,14,17,19,29H,11-13H2,1H3,(H,23,25)(H,27,28)/t14-,17+,19-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of rat kidney neutral endopeptidase (NEP) by fluorometric assay using Dansyl-Gly-Phe-Arg as substrate


Bioorg Med Chem Lett 4: 1783-1788 (1994)


Article DOI: 10.1016/S0960-894X(01)80371-1
BindingDB Entry DOI: 10.7270/Q2Z3204W
More data for this
Ligand-Target Pair
Voltage-gated L-type calcium channel


(Homo sapiens (Human))
BDBM50228801
PNG
(CHEMBL89049)
Show SMILES CCOC(=O)N1C(C(C(=O)OC(C)C)=C(C)NC1=O)c1cccc(c1)[N+]([O-])=O |t:13|
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n/an/a 2.60n/an/an/an/an/an/a



Squibb Institute for Medical Research

Curated by ChEMBL




J Med Chem 33: 2629-35 (1990)


BindingDB Entry DOI: 10.7270/Q2XD13XV
More data for this
Ligand-Target Pair
Voltage-gated L-type calcium channel


(Homo sapiens (Human))
BDBM50228811
PNG
(CHEMBL84906)
Show SMILES CCO\C(O)=C1\C(N(C(=O)OCC)C(=S)N=C1C)c1cccc(c1Cl)[N+]([O-])=O |c:15|
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n/an/a 2.70n/an/an/an/an/an/a



Squibb Institute for Medical Research

Curated by ChEMBL




J Med Chem 33: 2629-35 (1990)


BindingDB Entry DOI: 10.7270/Q2XD13XV
More data for this
Ligand-Target Pair
Voltage-gated L-type calcium channel


(Homo sapiens (Human))
BDBM50228808
PNG
(CHEMBL86415)
Show SMILES CCO\C(O)=C1\C(N(C(=O)OCC)C(=S)N=C1C)c1ccccc1[N+]([O-])=O |c:15|
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n/an/a 3.10n/an/an/an/an/an/a



Squibb Institute for Medical Research

Curated by ChEMBL




J Med Chem 33: 2629-35 (1990)


BindingDB Entry DOI: 10.7270/Q2XD13XV
More data for this
Ligand-Target Pair
Voltage-gated L-type calcium channel


(Homo sapiens (Human))
BDBM50228810
PNG
(CHEMBL89904)
Show SMILES CCO\C(O)=C1\C(N(C(=O)OC)C(=S)N=C1C)c1cccc(c1)[N+]([O-])=O |c:14|
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n/an/a 3.60n/an/an/an/an/an/a



Squibb Institute for Medical Research

Curated by ChEMBL




J Med Chem 33: 2629-35 (1990)


BindingDB Entry DOI: 10.7270/Q2XD13XV
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50282851
PNG
((S)-2-[(S)-2-((S)-2-Mercaptomethyl-3-phenyl-propio...)
Show SMILES C[C@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(O)=O
Show InChI InChI=1S/C23H26N2O4S/c1-15(24-21(26)19(14-30)11-16-7-3-2-4-8-16)22(27)25-13-18-10-6-5-9-17(18)12-20(25)23(28)29/h2-10,15,19-20,30H,11-14H2,1H3,(H,24,26)(H,28,29)/t15-,19+,20-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of rat kidney neutral endopeptidase (NEP) by fluorometric assay using Dansyl-Gly-Phe-Arg as substrate


Bioorg Med Chem Lett 4: 1783-1788 (1994)


Article DOI: 10.1016/S0960-894X(01)80371-1
BindingDB Entry DOI: 10.7270/Q2Z3204W
More data for this
Ligand-Target Pair
Voltage-gated L-type calcium channel


(Homo sapiens (Human))
BDBM50227246
PNG
(CHEMBL3392282)
Show SMILES CCOC(=O)C1=C(C)NC(SCC)=C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OCC |c:5,12|
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n/an/a 4n/an/an/an/an/an/a



Squibb Institute for Medical Research

Curated by ChEMBL




J Med Chem 33: 2629-35 (1990)


BindingDB Entry DOI: 10.7270/Q2XD13XV
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50282861
PNG
((S)-1-[(S)-2-((S)-2-Mercaptomethyl-3-phenyl-propio...)
Show SMILES C[C@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C18H24N2O4S/c1-12(17(22)20-9-5-8-15(20)18(23)24)19-16(21)14(11-25)10-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,25H,5,8-11H2,1H3,(H,19,21)(H,23,24)/t12-,14+,15-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of rabbit lung Angiotensin I converting enzyme (ACE) using Hippuryl-His-Leu as substrate


Bioorg Med Chem Lett 4: 1783-1788 (1994)


Article DOI: 10.1016/S0960-894X(01)80371-1
BindingDB Entry DOI: 10.7270/Q2Z3204W
More data for this
Ligand-Target Pair
Voltage-gated L-type calcium channel


(Homo sapiens (Human))
BDBM50228804
PNG
(CHEMBL89175)
Show SMILES CCOC(=O)C1=C(C)N=C(S)N(C1c1cccc(c1)[N+]([O-])=O)S(=O)(=O)c1ccccc1 |c:5,t:8|
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n/an/a 5.20n/an/an/an/an/an/a



Squibb Institute for Medical Research

Curated by ChEMBL




J Med Chem 33: 2629-35 (1990)


BindingDB Entry DOI: 10.7270/Q2XD13XV
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50024101
PNG
((S)-2-((S)-2-Mercaptomethyl-3-phenyl-propionylamin...)
Show SMILES C[C@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C13H17NO3S/c1-9(13(16)17)14-12(15)11(8-18)7-10-5-3-2-4-6-10/h2-6,9,11,18H,7-8H2,1H3,(H,14,15)(H,16,17)/t9-,11+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of rat kidney neutral endopeptidase (NEP) by fluorometric assay using Dansyl-Gly-Phe-Arg as substrate


Bioorg Med Chem Lett 4: 1783-1788 (1994)


Article DOI: 10.1016/S0960-894X(01)80371-1
BindingDB Entry DOI: 10.7270/Q2Z3204W
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50282852
PNG
(1-[2-((S)-2-Mercaptomethyl-3-o-tolyl-propionylamin...)
Show SMILES C[C@H](NC(=O)[C@@H](CS)Cc1ccccc1C)C(=O)N1CCC[C@@H]1C(O)=O
Show InChI InChI=1S/C19H26N2O4S/c1-12-6-3-4-7-14(12)10-15(11-26)17(22)20-13(2)18(23)21-9-5-8-16(21)19(24)25/h3-4,6-7,13,15-16,26H,5,8-11H2,1-2H3,(H,20,22)(H,24,25)/t13-,15+,16+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of rat kidney neutral endopeptidase (NEP) by fluorometric assay using Dansyl-Gly-Phe-Arg as substrate


Bioorg Med Chem Lett 4: 1783-1788 (1994)


Article DOI: 10.1016/S0960-894X(01)80371-1
BindingDB Entry DOI: 10.7270/Q2Z3204W
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50282847
PNG
((2S,4S)-4-Cyclohexyl-1-[(S)-2-((S)-2-mercaptomethy...)
Show SMILES C[C@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)N1C[C@@H](C[C@H]1C(O)=O)C1CCCCC1
Show InChI InChI=1S/C24H34N2O4S/c1-16(25-22(27)20(15-31)12-17-8-4-2-5-9-17)23(28)26-14-19(13-21(26)24(29)30)18-10-6-3-7-11-18/h2,4-5,8-9,16,18-21,31H,3,6-7,10-15H2,1H3,(H,25,27)(H,29,30)/t16-,19+,20+,21-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of rat kidney neutral endopeptidase (NEP) by fluorometric assay using Dansyl-Gly-Phe-Arg as substrate


Bioorg Med Chem Lett 4: 1783-1788 (1994)


Article DOI: 10.1016/S0960-894X(01)80371-1
BindingDB Entry DOI: 10.7270/Q2Z3204W
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50282861
PNG
((S)-1-[(S)-2-((S)-2-Mercaptomethyl-3-phenyl-propio...)
Show SMILES C[C@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C18H24N2O4S/c1-12(17(22)20-9-5-8-15(20)18(23)24)19-16(21)14(11-25)10-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,25H,5,8-11H2,1H3,(H,19,21)(H,23,24)/t12-,14+,15-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of rat kidney neutral endopeptidase (NEP) by fluorometric assay using Dansyl-Gly-Phe-Arg as substrate


Bioorg Med Chem Lett 4: 1783-1788 (1994)


Article DOI: 10.1016/S0960-894X(01)80371-1
BindingDB Entry DOI: 10.7270/Q2Z3204W
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50282862
PNG
((S)-2-((S)-2-Mercaptomethyl-3-phenyl-propionylamin...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C16H23NO3S/c1-11(2)8-14(16(19)20)17-15(18)13(10-21)9-12-6-4-3-5-7-12/h3-7,11,13-14,21H,8-10H2,1-2H3,(H,17,18)(H,19,20)/t13-,14+/m1/s1
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of rat kidney neutral endopeptidase (NEP) by fluorometric assay using Dansyl-Gly-Phe-Arg as substrate


Bioorg Med Chem Lett 4: 1783-1788 (1994)


Article DOI: 10.1016/S0960-894X(01)80371-1
BindingDB Entry DOI: 10.7270/Q2Z3204W
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50282845
PNG
((S)-1-[(S)-2-((S)-2-Mercaptomethyl-3-phenyl-propio...)
Show SMILES C[C@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)N1[C@@H](Cc2ccccc12)C(O)=O
Show InChI InChI=1S/C22H24N2O4S/c1-14(23-20(25)17(13-29)11-15-7-3-2-4-8-15)21(26)24-18-10-6-5-9-16(18)12-19(24)22(27)28/h2-10,14,17,19,29H,11-13H2,1H3,(H,23,25)(H,27,28)/t14-,17+,19-/m0/s1
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n/an/a 7.80n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of rabbit lung Angiotensin I converting enzyme (ACE) using Hippuryl-His-Leu as substrate


Bioorg Med Chem Lett 4: 1783-1788 (1994)


Article DOI: 10.1016/S0960-894X(01)80371-1
BindingDB Entry DOI: 10.7270/Q2Z3204W
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50282859
PNG
((2S,4S)-1-[(S)-2-((S)-2-Mercaptomethyl-3-phenyl-pr...)
Show SMILES C[C@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)N1C[C@H](C[C@H]1C(O)=O)Sc1ccccc1
Show InChI InChI=1S/C24H28N2O4S2/c1-16(25-22(27)18(15-31)12-17-8-4-2-5-9-17)23(28)26-14-20(13-21(26)24(29)30)32-19-10-6-3-7-11-19/h2-11,16,18,20-21,31H,12-15H2,1H3,(H,25,27)(H,29,30)/t16-,18+,20-,21-/m0/s1
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n/an/a 8.70n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of rabbit lung Angiotensin I converting enzyme (ACE) using Hippuryl-His-Leu as substrate


Bioorg Med Chem Lett 4: 1783-1788 (1994)


Article DOI: 10.1016/S0960-894X(01)80371-1
BindingDB Entry DOI: 10.7270/Q2Z3204W
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50282858
PNG
(3-((S)-2-Mercaptomethyl-3-phenyl-propionylamino)-p...)
Show SMILES OC(=O)CCNC(=O)[C@@H](CS)Cc1ccccc1
Show InChI InChI=1S/C13H17NO3S/c15-12(16)6-7-14-13(17)11(9-18)8-10-4-2-1-3-5-10/h1-5,11,18H,6-9H2,(H,14,17)(H,15,16)/t11-/m1/s1
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n/an/a 9.40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of rat kidney neutral endopeptidase (NEP) by fluorometric assay using Dansyl-Gly-Phe-Arg as substrate


Bioorg Med Chem Lett 4: 1783-1788 (1994)


Article DOI: 10.1016/S0960-894X(01)80371-1
BindingDB Entry DOI: 10.7270/Q2Z3204W
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50282846
PNG
((S)-1-[(S)-3-(1H-Indol-3-yl)-2-((S)-2-mercaptometh...)
Show SMILES OC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CS)Cc1ccccc1
Show InChI InChI=1S/C26H29N3O4S/c30-24(19(16-34)13-17-7-2-1-3-8-17)28-22(25(31)29-12-6-11-23(29)26(32)33)14-18-15-27-21-10-5-4-9-20(18)21/h1-5,7-10,15,19,22-23,27,34H,6,11-14,16H2,(H,28,30)(H,32,33)/t19-,22+,23+/m1/s1
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n/an/a 10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of rabbit lung Angiotensin I converting enzyme (ACE) using Hippuryl-His-Leu as substrate


Bioorg Med Chem Lett 4: 1783-1788 (1994)


Article DOI: 10.1016/S0960-894X(01)80371-1
BindingDB Entry DOI: 10.7270/Q2Z3204W
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50282855
PNG
((S)-1-[(S)-2-((S)-2-Mercaptomethyl-3-phenyl-propio...)
Show SMILES CCC[C@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C20H28N2O4S/c1-2-7-16(19(24)22-11-6-10-17(22)20(25)26)21-18(23)15(13-27)12-14-8-4-3-5-9-14/h3-5,8-9,15-17,27H,2,6-7,10-13H2,1H3,(H,21,23)(H,25,26)/t15-,16+,17+/m1/s1
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n/an/a 10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of rabbit lung Angiotensin I converting enzyme (ACE) using Hippuryl-His-Leu as substrate


Bioorg Med Chem Lett 4: 1783-1788 (1994)


Article DOI: 10.1016/S0960-894X(01)80371-1
BindingDB Entry DOI: 10.7270/Q2Z3204W
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50282849
PNG
(1-[2-(2-Mercaptomethyl-4-methyl-pentanoylamino)-pr...)
Show SMILES CC(C)CC(CS)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(O)=O
Show InChI InChI=1S/C15H26N2O4S/c1-9(2)7-11(8-22)13(18)16-10(3)14(19)17-6-4-5-12(17)15(20)21/h9-12,22H,4-8H2,1-3H3,(H,16,18)(H,20,21)/t10-,11?,12+/m0/s1
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n/an/a 10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of rat kidney neutral endopeptidase (NEP) by fluorometric assay using Dansyl-Gly-Phe-Arg as substrate


Bioorg Med Chem Lett 4: 1783-1788 (1994)


Article DOI: 10.1016/S0960-894X(01)80371-1
BindingDB Entry DOI: 10.7270/Q2Z3204W
More data for this
Ligand-Target Pair
Voltage-gated L-type calcium channel


(Homo sapiens (Human))
BDBM50228812
PNG
(CHEMBL315125)
Show SMILES CCO\C(O)=C1\C(N(C(=O)c2ccc(OC)cc2)C(=S)N=C1C)c1cccc(c1)[N+]([O-])=O |c:21|
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n/an/a 11n/an/an/an/an/an/a



Squibb Institute for Medical Research

Curated by ChEMBL




J Med Chem 33: 2629-35 (1990)


BindingDB Entry DOI: 10.7270/Q2XD13XV
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50282851
PNG
((S)-2-[(S)-2-((S)-2-Mercaptomethyl-3-phenyl-propio...)
Show SMILES C[C@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(O)=O
Show InChI InChI=1S/C23H26N2O4S/c1-15(24-21(26)19(14-30)11-16-7-3-2-4-8-16)22(27)25-13-18-10-6-5-9-17(18)12-20(25)23(28)29/h2-10,15,19-20,30H,11-14H2,1H3,(H,24,26)(H,28,29)/t15-,19+,20-/m0/s1
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n/an/a 14n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of rabbit lung Angiotensin I converting enzyme (ACE) using Hippuryl-His-Leu as substrate


Bioorg Med Chem Lett 4: 1783-1788 (1994)


Article DOI: 10.1016/S0960-894X(01)80371-1
BindingDB Entry DOI: 10.7270/Q2Z3204W
More data for this
Ligand-Target Pair
Voltage-gated L-type calcium channel


(Homo sapiens (Human))
BDBM50228796
PNG
(CHEMBL330707)
Show SMILES CCO\C(O)=C1\C(N(C(=O)OC(C)C)C(=S)N=C1C)c1cccc(c1)[N+]([O-])=O |c:16|
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n/an/a 14n/an/an/an/an/an/a



Squibb Institute for Medical Research

Curated by ChEMBL




J Med Chem 33: 2629-35 (1990)


BindingDB Entry DOI: 10.7270/Q2XD13XV
More data for this
Ligand-Target Pair
Voltage-gated L-type calcium channel


(Homo sapiens (Human))
BDBM50228795
PNG
(CHEMBL315298)
Show SMILES CCO\C(O)=C1\C(N(C(=O)OCC)C(=S)N=C1C)c1ccccc1Cl |c:15|
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n/an/a 17n/an/an/an/an/an/a



Squibb Institute for Medical Research

Curated by ChEMBL




J Med Chem 33: 2629-35 (1990)


BindingDB Entry DOI: 10.7270/Q2XD13XV
More data for this
Ligand-Target Pair
Voltage-gated L-type calcium channel


(Homo sapiens (Human))
BDBM50228790
PNG
(CHEMBL440695)
Show SMILES CCO\C(O)=C1\C(N(C(=O)OCC)C(=S)N=C1C)c1cccc(c1)[N+]([O-])=O |c:15|
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n/an/a 17n/an/an/an/an/an/a



Squibb Institute for Medical Research

Curated by ChEMBL




J Med Chem 33: 2629-35 (1990)


BindingDB Entry DOI: 10.7270/Q2XD13XV
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50282847
PNG
((2S,4S)-4-Cyclohexyl-1-[(S)-2-((S)-2-mercaptomethy...)
Show SMILES C[C@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)N1C[C@@H](C[C@H]1C(O)=O)C1CCCCC1
Show InChI InChI=1S/C24H34N2O4S/c1-16(25-22(27)20(15-31)12-17-8-4-2-5-9-17)23(28)26-14-19(13-21(26)24(29)30)18-10-6-3-7-11-18/h2,4-5,8-9,16,18-21,31H,3,6-7,10-15H2,1H3,(H,25,27)(H,29,30)/t16-,19+,20+,21-/m0/s1
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n/an/a 18n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of rabbit lung Angiotensin I converting enzyme (ACE) using Hippuryl-His-Leu as substrate


Bioorg Med Chem Lett 4: 1783-1788 (1994)


Article DOI: 10.1016/S0960-894X(01)80371-1
BindingDB Entry DOI: 10.7270/Q2Z3204W
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM21642
PNG
((2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolid...)
Show SMILES C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
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n/an/a 23n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of rabbit lung Angiotensin I converting enzyme (ACE) using Hippuryl-His-Leu as substrate


Bioorg Med Chem Lett 4: 1783-1788 (1994)


Article DOI: 10.1016/S0960-894X(01)80371-1
BindingDB Entry DOI: 10.7270/Q2Z3204W
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50282848
PNG
(1-{2-[(S)-3-(2-Chloro-phenyl)-2-mercaptomethyl-pro...)
Show SMILES C[C@H](NC(=O)[C@@H](CS)Cc1ccccc1Cl)C(=O)N1CCC[C@@H]1C(O)=O
Show InChI InChI=1S/C18H23ClN2O4S/c1-11(17(23)21-8-4-7-15(21)18(24)25)20-16(22)13(10-26)9-12-5-2-3-6-14(12)19/h2-3,5-6,11,13,15,26H,4,7-10H2,1H3,(H,20,22)(H,24,25)/t11-,13+,15+/m0/s1
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n/an/a 25n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of rabbit lung Angiotensin I converting enzyme (ACE) using Hippuryl-His-Leu as substrate


Bioorg Med Chem Lett 4: 1783-1788 (1994)


Article DOI: 10.1016/S0960-894X(01)80371-1
BindingDB Entry DOI: 10.7270/Q2Z3204W
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50282846
PNG
((S)-1-[(S)-3-(1H-Indol-3-yl)-2-((S)-2-mercaptometh...)
Show SMILES OC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CS)Cc1ccccc1
Show InChI InChI=1S/C26H29N3O4S/c30-24(19(16-34)13-17-7-2-1-3-8-17)28-22(25(31)29-12-6-11-23(29)26(32)33)14-18-15-27-21-10-5-4-9-20(18)21/h1-5,7-10,15,19,22-23,27,34H,6,11-14,16H2,(H,28,30)(H,32,33)/t19-,22+,23+/m1/s1
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of rat kidney neutral endopeptidase (NEP) by fluorometric assay using Dansyl-Gly-Phe-Arg as substrate


Bioorg Med Chem Lett 4: 1783-1788 (1994)


Article DOI: 10.1016/S0960-894X(01)80371-1
BindingDB Entry DOI: 10.7270/Q2Z3204W
More data for this
Ligand-Target Pair
Voltage-gated L-type calcium channel


(Homo sapiens (Human))
BDBM50227344
PNG
(CHEMBL3392280)
Show SMILES CCOC(=O)C1=C(C)NC(OCC)=C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OCC |c:5,12|
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n/an/a 26n/an/an/an/an/an/a



Squibb Institute for Medical Research

Curated by ChEMBL




J Med Chem 33: 2629-35 (1990)


BindingDB Entry DOI: 10.7270/Q2XD13XV
More data for this
Ligand-Target Pair
Voltage-gated L-type calcium channel


(Homo sapiens (Human))
BDBM50228805
PNG
(CHEMBL87921)
Show SMILES CCO\C(O)=C1\C(N(C(=O)OCC)C(=S)N=C1C)c1ccccc1C(F)(F)F |c:15|
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n/an/a 26n/an/an/an/an/an/a



Squibb Institute for Medical Research

Curated by ChEMBL




J Med Chem 33: 2629-35 (1990)


BindingDB Entry DOI: 10.7270/Q2XD13XV
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50048514
PNG
((S)-1-[(S)-2-((S)-2-Mercapto-3-phenyl-propionylami...)
Show SMILES C[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C17H22N2O4S/c1-11(16(21)19-9-5-8-13(19)17(22)23)18-15(20)14(24)10-12-6-3-2-4-7-12/h2-4,6-7,11,13-14,24H,5,8-10H2,1H3,(H,18,20)(H,22,23)/t11-,13-,14-/m0/s1
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n/an/a 30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of rabbit lung Angiotensin I converting enzyme (ACE) using Hippuryl-His-Leu as substrate


Bioorg Med Chem Lett 4: 1783-1788 (1994)


Article DOI: 10.1016/S0960-894X(01)80371-1
BindingDB Entry DOI: 10.7270/Q2Z3204W
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50282850
PNG
((S)-1-[(S)-2-((2S,3S)-2-Benzyl-3-mercapto-butyryla...)
Show SMILES C[C@H](S)[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C19H26N2O4S/c1-12(18(23)21-10-6-9-16(21)19(24)25)20-17(22)15(13(2)26)11-14-7-4-3-5-8-14/h3-5,7-8,12-13,15-16,26H,6,9-11H2,1-2H3,(H,20,22)(H,24,25)/t12-,13?,15+,16-/m0/s1
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n/an/a 32n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of rat kidney neutral endopeptidase (NEP) by fluorometric assay using Dansyl-Gly-Phe-Arg as substrate


Bioorg Med Chem Lett 4: 1783-1788 (1994)


Article DOI: 10.1016/S0960-894X(01)80371-1
BindingDB Entry DOI: 10.7270/Q2Z3204W
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50282862
PNG
((S)-2-((S)-2-Mercaptomethyl-3-phenyl-propionylamin...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C16H23NO3S/c1-11(2)8-14(16(19)20)17-15(18)13(10-21)9-12-6-4-3-5-7-12/h3-7,11,13-14,21H,8-10H2,1-2H3,(H,17,18)(H,19,20)/t13-,14+/m1/s1
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of rabbit lung Angiotensin I converting enzyme (ACE) using Hippuryl-His-Leu as substrate


Bioorg Med Chem Lett 4: 1783-1788 (1994)


Article DOI: 10.1016/S0960-894X(01)80371-1
BindingDB Entry DOI: 10.7270/Q2Z3204W
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50282844
PNG
(1-{2-[3-(4-Benzyloxy-phenyl)-2-mercaptomethyl-prop...)
Show SMILES C[C@H](NC(=O)[C@@H](CS)Cc1ccc(OCc2ccccc2)cc1)C(=O)N1CCC[C@@H]1C(O)=O
Show InChI InChI=1S/C25H30N2O5S/c1-17(24(29)27-13-5-8-22(27)25(30)31)26-23(28)20(16-33)14-18-9-11-21(12-10-18)32-15-19-6-3-2-4-7-19/h2-4,6-7,9-12,17,20,22,33H,5,8,13-16H2,1H3,(H,26,28)(H,30,31)/t17-,20+,22+/m0/s1
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n/an/a 40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of rat kidney neutral endopeptidase (NEP) by fluorometric assay using Dansyl-Gly-Phe-Arg as substrate


Bioorg Med Chem Lett 4: 1783-1788 (1994)


Article DOI: 10.1016/S0960-894X(01)80371-1
BindingDB Entry DOI: 10.7270/Q2Z3204W
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50282856
PNG
((S)-1-[(S)-2-((R)-2-Mercaptomethyl-3-phenyl-propio...)
Show SMILES C[C@H](NC(=O)[C@H](CS)Cc1ccccc1)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C18H24N2O4S/c1-12(17(22)20-9-5-8-15(20)18(23)24)19-16(21)14(11-25)10-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,25H,5,8-11H2,1H3,(H,19,21)(H,23,24)/t12-,14-,15-/m0/s1
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n/an/a 45n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of rat kidney neutral endopeptidase (NEP) by fluorometric assay using Dansyl-Gly-Phe-Arg as substrate


Bioorg Med Chem Lett 4: 1783-1788 (1994)


Article DOI: 10.1016/S0960-894X(01)80371-1
BindingDB Entry DOI: 10.7270/Q2Z3204W
More data for this
Ligand-Target Pair
Voltage-gated L-type calcium channel


(Homo sapiens (Human))
BDBM50228806
PNG
(CHEMBL261982)
Show SMILES CCCN1C(C(C(=O)OCC)=C(C)N=C1S)c1cccc(c1)[N+]([O-])=O |c:13,t:10|
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n/an/a 50n/an/an/an/an/an/a



Squibb Institute for Medical Research

Curated by ChEMBL




J Med Chem 33: 2629-35 (1990)


BindingDB Entry DOI: 10.7270/Q2XD13XV
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50282852
PNG
(1-[2-((S)-2-Mercaptomethyl-3-o-tolyl-propionylamin...)
Show SMILES C[C@H](NC(=O)[C@@H](CS)Cc1ccccc1C)C(=O)N1CCC[C@@H]1C(O)=O
Show InChI InChI=1S/C19H26N2O4S/c1-12-6-3-4-7-14(12)10-15(11-26)17(22)20-13(2)18(23)21-9-5-8-16(21)19(24)25/h3-4,6-7,13,15-16,26H,5,8-11H2,1-2H3,(H,20,22)(H,24,25)/t13-,15+,16+/m0/s1
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n/an/a 69n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of rabbit lung Angiotensin I converting enzyme (ACE) using Hippuryl-His-Leu as substrate


Bioorg Med Chem Lett 4: 1783-1788 (1994)


Article DOI: 10.1016/S0960-894X(01)80371-1
BindingDB Entry DOI: 10.7270/Q2Z3204W
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50282860
PNG
((S)-1-[(S)-2-((2S,3R)-2-Benzyl-3-mercapto-butyryla...)
Show SMILES C[C@@H](S)[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C19H26N2O4S/c1-12(18(23)21-10-6-9-16(21)19(24)25)20-17(22)15(13(2)26)11-14-7-4-3-5-8-14/h3-5,7-8,12-13,15-16,26H,6,9-11H2,1-2H3,(H,20,22)(H,24,25)/t12-,13+,15+,16-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of rabbit lung Angiotensin I converting enzyme (ACE) using Hippuryl-His-Leu as substrate


Bioorg Med Chem Lett 4: 1783-1788 (1994)


Article DOI: 10.1016/S0960-894X(01)80371-1
BindingDB Entry DOI: 10.7270/Q2Z3204W
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50282853
PNG
((S)-1-[(S)-2-((R)-2-Mercapto-3-phenyl-propionylami...)
Show SMILES C[C@H](NC(=O)[C@H](S)Cc1ccccc1)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C17H22N2O4S/c1-11(16(21)19-9-5-8-13(19)17(22)23)18-15(20)14(24)10-12-6-3-2-4-7-12/h2-4,6-7,11,13-14,24H,5,8-10H2,1H3,(H,18,20)(H,22,23)/t11-,13-,14+/m0/s1
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n/an/a 80n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of rabbit lung Angiotensin I converting enzyme (ACE) using Hippuryl-His-Leu as substrate


Bioorg Med Chem Lett 4: 1783-1788 (1994)


Article DOI: 10.1016/S0960-894X(01)80371-1
BindingDB Entry DOI: 10.7270/Q2Z3204W
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50282843
PNG
((S)-2-((S)-2-Mercapto-3-phenyl-propionylamino)-4-m...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C15H21NO3S/c1-10(2)8-12(15(18)19)16-14(17)13(20)9-11-6-4-3-5-7-11/h3-7,10,12-13,20H,8-9H2,1-2H3,(H,16,17)(H,18,19)/t12-,13-/m0/s1
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Article
n/an/a 87n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of rat kidney neutral endopeptidase (NEP) by fluorometric assay using Dansyl-Gly-Phe-Arg as substrate


Bioorg Med Chem Lett 4: 1783-1788 (1994)


Article DOI: 10.1016/S0960-894X(01)80371-1
BindingDB Entry DOI: 10.7270/Q2Z3204W
More data for this
Ligand-Target Pair
Voltage-gated L-type calcium channel


(Homo sapiens (Human))
BDBM50228799
PNG
(CHEMBL313446)
Show SMILES CCO\C(O)=C1\C(N(C(=O)OCC)C(=S)N=C1C)c1cccc(Cl)c1 |c:15|
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n/an/a 88n/an/an/an/an/an/a



Squibb Institute for Medical Research

Curated by ChEMBL




J Med Chem 33: 2629-35 (1990)


BindingDB Entry DOI: 10.7270/Q2XD13XV
More data for this
Ligand-Target Pair
Voltage-gated L-type calcium channel


(Homo sapiens (Human))
BDBM50228792
PNG
(CHEMBL88191)
Show SMILES CCOC(=O)N1C(\C(=C(/O)OC)C(C)=NC1=S)c1cccc(c1)[N+]([O-])=O |c:13|
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n/an/a 100n/an/an/an/an/an/a



Squibb Institute for Medical Research

Curated by ChEMBL




J Med Chem 33: 2629-35 (1990)


BindingDB Entry DOI: 10.7270/Q2XD13XV
More data for this
Ligand-Target Pair
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