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Compile Data Set for Download or QSAR

Found 45 hits with Last Name = 'steinbeiser' and Initial = 'ma'   
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
Beta-secretase 1


(Homo sapiens (Human))
BDBM16679
PNG
(Mixture of trans methyl(cyclopropylmethyl)diastere...)
Show SMILES C[C@H]1C[C@@H]1CNc1cc(cc(n1)N(C)S(C)(=O)=O)C(=O)N[C@@H](Cc1ccccc1)[C@@H](N)CCC(F)(F)F |r|
Show InChI InChI=1S/C25H34F3N5O3S/c1-16-11-19(16)15-30-22-13-18(14-23(32-22)33(2)37(3,35)36)24(34)31-21(12-17-7-5-4-6-8-17)20(29)9-10-25(26,27)28/h4-8,13-14,16,19-21H,9-12,15,29H2,1-3H3,(H,30,32)(H,31,34)/t16-,19+,20-,21-/m0/s1
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n/an/a 2n/an/an/an/an/a37



Merck Research Laboratories



Assay Description
HEK293T cells were stably transfected with APP_NFEV. One day after plating, the cells were treated for 20-24 h with a medium containing a compound or...


Bioorg Med Chem Lett 17: 1788-92 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.051
BindingDB Entry DOI: 10.7270/Q2CF9NCQ
More data for this
Ligand-Target Pair
Carboxypeptidase B2


(Homo sapiens (Human))
BDBM50135934
PNG
(3-(6-Amino-pyridin-3-yl)-2-[1-(3-methyl-butyl)-1H-...)
Show SMILES CC(C)CCn1cnc(c1)C(Cc1ccc(N)nc1)C(O)=O
Show InChI InChI=1S/C16H22N4O2/c1-11(2)5-6-20-9-14(19-10-20)13(16(21)22)7-12-3-4-15(17)18-8-12/h3-4,8-11,13H,5-7H2,1-2H3,(H2,17,18)(H,21,22)
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n/an/a 2.70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of purified Carboxypeptidase B (CPB) by clot lysis assay in human plasma


J Med Chem 46: 5294-7 (2003)


Article DOI: 10.1021/jm034141y
BindingDB Entry DOI: 10.7270/Q27H1J0Z
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16688
PNG
(N-[(2S,3R)-3-amino-4-methoxy-1-phenylbutan-2-yl]-2...)
Show SMILES COCCN(C[C@H]1C[C@@H]1C)c1cc(cc(n1)N(C)S(=O)(=O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](N)COC |r|
Show InChI InChI=1S/C29H45N5O5S/c1-20(2)40(36,37)33(4)27-16-23(17-28(32-27)34(12-13-38-5)18-24-14-21(24)3)29(35)31-26(25(30)19-39-6)15-22-10-8-7-9-11-22/h7-11,16-17,20-21,24-26H,12-15,18-19,30H2,1-6H3,(H,31,35)/t21-,24+,25-,26-/m0/s1
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n/an/a 6n/an/an/an/an/a37



Merck Research Laboratories



Assay Description
HEK293T cells were stably transfected with APP_NFEV. One day after plating, the cells were treated for 20-24 h with a medium containing a compound or...


Bioorg Med Chem Lett 17: 1788-92 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.051
BindingDB Entry DOI: 10.7270/Q2CF9NCQ
More data for this
Ligand-Target Pair
Carboxypeptidase B2


(Homo sapiens (Human))
BDBM50135936
PNG
(3-(6-Amino-pyridin-3-yl)-2-(1-butyl-1H-imidazol-4-...)
Show SMILES CCCCn1cnc(c1)C(Cc1ccc(N)nc1)C(O)=O
Show InChI InChI=1S/C15H20N4O2/c1-2-3-6-19-9-13(18-10-19)12(15(20)21)7-11-4-5-14(16)17-8-11/h4-5,8-10,12H,2-3,6-7H2,1H3,(H2,16,17)(H,20,21)
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n/an/a 6n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of purified Carboxypeptidase B (CPB) by clot lysis assay in human plasma


J Med Chem 46: 5294-7 (2003)


Article DOI: 10.1021/jm034141y
BindingDB Entry DOI: 10.7270/Q27H1J0Z
More data for this
Ligand-Target Pair
Carboxypeptidase B2


(Homo sapiens (Human))
BDBM50135939
PNG
(3-(4,4-Diamino-but-3-enylsulfanyl)-2-mercaptomethy...)
Show SMILES NC(=N)CCCSCC(CS)C(O)=O
Show InChI InChI=1S/C8H16N2O2S2/c9-7(10)2-1-3-14-5-6(4-13)8(11)12/h6,13H,1-5H2,(H3,9,10)(H,11,12)
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n/an/a 8.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of purified Carboxypeptidase B (CPB) by clot lysis assay in human plasma


J Med Chem 46: 5294-7 (2003)


Article DOI: 10.1021/jm034141y
BindingDB Entry DOI: 10.7270/Q27H1J0Z
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16676
PNG
(Mixture of trans methyl(cyclopropylmethyl)diastere...)
Show SMILES CCCC[C@H](N)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1cc(NC[C@H]2C[C@@H]2C)nc(c1)N(C)S(C)(=O)=O |r|
Show InChI InChI=1S/C26H37F2N5O3S/c1-5-6-7-22(29)23(11-17-9-20(27)14-21(28)10-17)31-26(34)18-12-24(30-15-19-8-16(19)2)32-25(13-18)33(3)37(4,35)36/h9-10,12-14,16,19,22-23H,5-8,11,15,29H2,1-4H3,(H,30,32)(H,31,34)/t16-,19+,22-,23-/m0/s1
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n/an/a 9n/an/an/an/an/a37



Merck Research Laboratories



Assay Description
HEK293T cells were stably transfected with APP_NFEV. One day after plating, the cells were treated for 20-24 h with a medium containing a compound or...


Bioorg Med Chem Lett 17: 1788-92 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.051
BindingDB Entry DOI: 10.7270/Q2CF9NCQ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16680
PNG
(Mixture of trans methyl(cyclopropylmethyl)diastere...)
Show SMILES CCCC[C@H](N)[C@H](Cc1ccsc1)NC(=O)c1cc(NC[C@H]2C[C@@H]2C)nc(c1)N(C)S(C)(=O)=O |r|
Show InChI InChI=1S/C24H37N5O3S2/c1-5-6-7-20(25)21(11-17-8-9-33-15-17)27-24(30)18-12-22(26-14-19-10-16(19)2)28-23(13-18)29(3)34(4,31)32/h8-9,12-13,15-16,19-21H,5-7,10-11,14,25H2,1-4H3,(H,26,28)(H,27,30)/t16-,19+,20-,21-/m0/s1
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n/an/a 11n/an/an/an/an/a37



Merck Research Laboratories



Assay Description
HEK293T cells were stably transfected with APP_NFEV. One day after plating, the cells were treated for 20-24 h with a medium containing a compound or...


Bioorg Med Chem Lett 17: 1788-92 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.051
BindingDB Entry DOI: 10.7270/Q2CF9NCQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM16685
PNG
(N-[(2S,3R)-3-amino-4-methoxy-1-phenylbutan-2-yl]-2...)
Show SMILES COC[C@H](N)[C@H](Cc1ccccc1)NC(=O)c1cc(nc(c1)N(C)S(C)(=O)=O)N(C)C[C@H]1C[C@@H]1C |r|
Show InChI InChI=1S/C25H37N5O4S/c1-17-11-20(17)15-29(2)23-13-19(14-24(28-23)30(3)35(5,32)33)25(31)27-22(21(26)16-34-4)12-18-9-7-6-8-10-18/h6-10,13-14,17,20-22H,11-12,15-16,26H2,1-5H3,(H,27,31)/t17-,20+,21-,22-/m0/s1
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n/an/a 12n/an/an/an/an/a37



Merck Research Laboratories



Assay Description
HEK293T cells were stably transfected with APP_NFEV. One day after plating, the cells were treated for 20-24 h with a medium containing a compound or...


Bioorg Med Chem Lett 17: 1788-92 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.051
BindingDB Entry DOI: 10.7270/Q2CF9NCQ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16675
PNG
(Mixture of trans methyl(cyclopropylmethyl)diastere...)
Show SMILES CCCC[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1cc(NC[C@H]2C[C@@H]2C)nc(c1)N(C)S(C)(=O)=O |r|
Show InChI InChI=1S/C26H36F2N4O4S/c1-5-6-7-23(33)22(11-17-9-20(27)14-21(28)10-17)30-26(34)18-12-24(29-15-19-8-16(19)2)31-25(13-18)32(3)37(4,35)36/h9-10,12-14,16,19,22-23,33H,5-8,11,15H2,1-4H3,(H,29,31)(H,30,34)/t16-,19+,22-,23-/m0/s1
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n/an/a 13n/an/an/an/an/a37



Merck Research Laboratories



Assay Description
HEK293T cells were stably transfected with APP_NFEV. One day after plating, the cells were treated for 20-24 h with a medium containing a compound or...


Bioorg Med Chem Lett 17: 1788-92 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.051
BindingDB Entry DOI: 10.7270/Q2CF9NCQ
More data for this
Ligand-Target Pair
Carboxypeptidase M


(Homo sapiens (Human))
BDBM50135939
PNG
(3-(4,4-Diamino-but-3-enylsulfanyl)-2-mercaptomethy...)
Show SMILES NC(=N)CCCSCC(CS)C(O)=O
Show InChI InChI=1S/C8H16N2O2S2/c9-7(10)2-1-3-14-5-6(4-13)8(11)12/h6,13H,1-5H2,(H3,9,10)(H,11,12)
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n/an/a 13n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of purified Carboxypeptidase M (CPM) by clot lysis assay in human plasma


J Med Chem 46: 5294-7 (2003)


Article DOI: 10.1021/jm034141y
BindingDB Entry DOI: 10.7270/Q27H1J0Z
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16678
PNG
(Mixture of trans methyl(cyclopropylmethyl)diastere...)
Show SMILES CCCC[C@H](N)[C@H](Cc1ccccc1)NC(=O)c1cc(NC[C@H]2C[C@@H]2C)nc(c1)N(C)S(C)(=O)=O |r|
Show InChI InChI=1S/C26H39N5O3S/c1-5-6-12-22(27)23(14-19-10-8-7-9-11-19)29-26(32)20-15-24(28-17-21-13-18(21)2)30-25(16-20)31(3)35(4,33)34/h7-11,15-16,18,21-23H,5-6,12-14,17,27H2,1-4H3,(H,28,30)(H,29,32)/t18-,21+,22-,23-/m0/s1
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n/an/a 20n/an/an/an/an/a37



Merck Research Laboratories



Assay Description
HEK293T cells were stably transfected with APP_NFEV. One day after plating, the cells were treated for 20-24 h with a medium containing a compound or...


Bioorg Med Chem Lett 17: 1788-92 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.051
BindingDB Entry DOI: 10.7270/Q2CF9NCQ
More data for this
Ligand-Target Pair
Carboxypeptidase B2


(Homo sapiens (Human))
BDBM50135935
PNG
(3-(6-Amino-pyridin-3-yl)-2-(1-benzyl-1H-imidazol-4...)
Show SMILES Nc1ccc(CC(C(O)=O)c2cn(Cc3ccccc3)cn2)cn1
Show InChI InChI=1S/C18H18N4O2/c19-17-7-6-14(9-20-17)8-15(18(23)24)16-11-22(12-21-16)10-13-4-2-1-3-5-13/h1-7,9,11-12,15H,8,10H2,(H2,19,20)(H,23,24)
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n/an/a 21n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of purified Carboxypeptidase B (CPB) by clot lysis assay in human plasma


J Med Chem 46: 5294-7 (2003)


Article DOI: 10.1021/jm034141y
BindingDB Entry DOI: 10.7270/Q27H1J0Z
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16686
PNG
(N-[(2S,3R)-3-amino-4-methoxy-1-phenylbutan-2-yl]-2...)
Show SMILES COC[C@H](N)[C@H](Cc1ccccc1)NC(=O)c1cc(nc(c1)N(C)S(=O)(=O)C(C)C)N(C)C[C@H]1C[C@@H]1C |r|
Show InChI InChI=1S/C27H41N5O4S/c1-18(2)37(34,35)32(5)26-15-21(14-25(30-26)31(4)16-22-12-19(22)3)27(33)29-24(23(28)17-36-6)13-20-10-8-7-9-11-20/h7-11,14-15,18-19,22-24H,12-13,16-17,28H2,1-6H3,(H,29,33)/t19-,22+,23-,24-/m0/s1
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n/an/a 24n/an/an/an/an/a37



Merck Research Laboratories



Assay Description
HEK293T cells were stably transfected with APP_NFEV. One day after plating, the cells were treated for 20-24 h with a medium containing a compound or...


Bioorg Med Chem Lett 17: 1788-92 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.051
BindingDB Entry DOI: 10.7270/Q2CF9NCQ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16687
PNG
(N-[(2S,3R)-3-amino-4-ethoxy-1-phenylbutan-2-yl]-2-...)
Show SMILES CCOC[C@H](N)[C@H](Cc1ccccc1)NC(=O)c1cc(nc(c1)N(C)S(=O)(=O)C(C)C)N(C)C[C@H]1C[C@@H]1C |r|
Show InChI InChI=1S/C28H43N5O4S/c1-7-37-18-24(29)25(14-21-11-9-8-10-12-21)30-28(34)22-15-26(32(5)17-23-13-20(23)4)31-27(16-22)33(6)38(35,36)19(2)3/h8-12,15-16,19-20,23-25H,7,13-14,17-18,29H2,1-6H3,(H,30,34)/t20-,23+,24-,25-/m0/s1
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n/an/a 24n/an/an/an/an/a37



Merck Research Laboratories



Assay Description
HEK293T cells were stably transfected with APP_NFEV. One day after plating, the cells were treated for 20-24 h with a medium containing a compound or...


Bioorg Med Chem Lett 17: 1788-92 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.051
BindingDB Entry DOI: 10.7270/Q2CF9NCQ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16682
PNG
(N-[(2S,3S)-3-amino-1-phenylheptan-2-yl]-2-[methyl(...)
Show SMILES CCCC[C@H](N)[C@H](Cc1ccccc1)NC(=O)c1cc(nc(c1)N(C)S(C)(=O)=O)N(C)C[C@H]1C[C@@H]1C |r|
Show InChI InChI=1S/C27H41N5O3S/c1-6-7-13-23(28)24(15-20-11-9-8-10-12-20)29-27(33)21-16-25(31(3)18-22-14-19(22)2)30-26(17-21)32(4)36(5,34)35/h8-12,16-17,19,22-24H,6-7,13-15,18,28H2,1-5H3,(H,29,33)/t19-,22+,23-,24-/m0/s1
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n/an/a 31n/an/an/an/an/a37



Merck Research Laboratories



Assay Description
HEK293T cells were stably transfected with APP_NFEV. One day after plating, the cells were treated for 20-24 h with a medium containing a compound or...


Bioorg Med Chem Lett 17: 1788-92 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.051
BindingDB Entry DOI: 10.7270/Q2CF9NCQ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16681
PNG
(Mixture of trans methyl(cyclopropylmethyl)diastere...)
Show SMILES C[C@H](N)[C@H](Cc1ccsc1)NC(=O)c1cc(NC[C@H]2C[C@@H]2C)nc(c1)N(C)S(C)(=O)=O |r|
Show InChI InChI=1S/C21H31N5O3S2/c1-13-7-17(13)11-23-19-9-16(10-20(25-19)26(3)31(4,28)29)21(27)24-18(14(2)22)8-15-5-6-30-12-15/h5-6,9-10,12-14,17-18H,7-8,11,22H2,1-4H3,(H,23,25)(H,24,27)/t13-,14-,17+,18-/m0/s1
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n/an/a 32n/an/an/an/an/a37



Merck Research Laboratories



Assay Description
HEK293T cells were stably transfected with APP_NFEV. One day after plating, the cells were treated for 20-24 h with a medium containing a compound or...


Bioorg Med Chem Lett 17: 1788-92 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.051
BindingDB Entry DOI: 10.7270/Q2CF9NCQ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16677
PNG
(Mixture of trans methyl(cyclopropylmethyl)diastere...)
Show SMILES C[C@H]1C[C@@H]1CNc1cc(cc(n1)N(C)S(C)(=O)=O)C(=O)N[C@H](CN)Cc1ccccc1 |r|
Show InChI InChI=1S/C22H31N5O3S/c1-15-9-18(15)14-24-20-11-17(12-21(26-20)27(2)31(3,29)30)22(28)25-19(13-23)10-16-7-5-4-6-8-16/h4-8,11-12,15,18-19H,9-10,13-14,23H2,1-3H3,(H,24,26)(H,25,28)/t15-,18+,19-/m0/s1
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n/an/a 34n/an/an/an/an/a37



Merck Research Laboratories



Assay Description
HEK293T cells were stably transfected with APP_NFEV. One day after plating, the cells were treated for 20-24 h with a medium containing a compound or...


Bioorg Med Chem Lett 17: 1788-92 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.051
BindingDB Entry DOI: 10.7270/Q2CF9NCQ
More data for this
Ligand-Target Pair
Carboxypeptidase B2


(Homo sapiens (Human))
BDBM50135940
PNG
(3-(6-Amino-pyridin-3-yl)-2-(1-ethyl-1H-imidazol-4-...)
Show SMILES CCn1cnc(c1)C(Cc1ccc(N)nc1)C(O)=O
Show InChI InChI=1S/C13H16N4O2/c1-2-17-7-11(16-8-17)10(13(18)19)5-9-3-4-12(14)15-6-9/h3-4,6-8,10H,2,5H2,1H3,(H2,14,15)(H,18,19)
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n/an/a 36n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of purified Carboxypeptidase B (CPB) by clot lysis assay in human plasma


J Med Chem 46: 5294-7 (2003)


Article DOI: 10.1021/jm034141y
BindingDB Entry DOI: 10.7270/Q27H1J0Z
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16683
PNG
(N-[(2S,3S)-3-amino-1-phenylheptan-2-yl]-2-[methyl(...)
Show SMILES CCCC[C@H](N)[C@H](Cc1ccccc1)NC(=O)c1cc(nc(c1)N(CCC)S(C)(=O)=O)N(C)C[C@H]1C[C@@H]1C |r|
Show InChI InChI=1S/C29H45N5O3S/c1-6-8-14-25(30)26(17-22-12-10-9-11-13-22)31-29(35)23-18-27(33(4)20-24-16-21(24)3)32-28(19-23)34(15-7-2)38(5,36)37/h9-13,18-19,21,24-26H,6-8,14-17,20,30H2,1-5H3,(H,31,35)/t21-,24+,25-,26-/m0/s1
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n/an/a 39n/an/an/an/an/a37



Merck Research Laboratories



Assay Description
HEK293T cells were stably transfected with APP_NFEV. One day after plating, the cells were treated for 20-24 h with a medium containing a compound or...


Bioorg Med Chem Lett 17: 1788-92 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.051
BindingDB Entry DOI: 10.7270/Q2CF9NCQ
More data for this
Ligand-Target Pair
Carboxypeptidase B2


(Homo sapiens (Human))
BDBM50135937
PNG
(3-(6-Amino-pyridin-3-yl)-2-(1-methyl-1H-imidazol-4...)
Show SMILES Cn1cnc(c1)C(Cc1ccc(N)nc1)C(O)=O
Show InChI InChI=1S/C12H14N4O2/c1-16-6-10(15-7-16)9(12(17)18)4-8-2-3-11(13)14-5-8/h2-3,5-7,9H,4H2,1H3,(H2,13,14)(H,17,18)
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n/an/a 50n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of purified Carboxypeptidase B (CPB) by clot lysis assay in human plasma


J Med Chem 46: 5294-7 (2003)


Article DOI: 10.1021/jm034141y
BindingDB Entry DOI: 10.7270/Q27H1J0Z
More data for this
Ligand-Target Pair
Carboxypeptidase B2


(Homo sapiens (Human))
BDBM50135938
PNG
(3-(6-Amino-pyridin-3-yl)-2-(1-isopropyl-1H-imidazo...)
Show SMILES CC(C)n1cnc(c1)C(Cc1ccc(N)nc1)C(O)=O
Show InChI InChI=1S/C14H18N4O2/c1-9(2)18-7-12(17-8-18)11(14(19)20)5-10-3-4-13(15)16-6-10/h3-4,6-9,11H,5H2,1-2H3,(H2,15,16)(H,19,20)
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n/an/a 52n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of purified Carboxypeptidase B (CPB) by clot lysis assay in human plasma


J Med Chem 46: 5294-7 (2003)


Article DOI: 10.1021/jm034141y
BindingDB Entry DOI: 10.7270/Q27H1J0Z
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16684
PNG
(N-[(2S,3S)-3-amino-1-phenylbutan-2-yl]-2-[methyl({...)
Show SMILES CCCN(c1cc(cc(n1)N(C)C[C@H]1C[C@@H]1C)C(=O)N[C@@H](Cc1ccccc1)[C@H](C)N)S(C)(=O)=O |r|
Show InChI InChI=1S/C26H39N5O3S/c1-6-12-31(35(5,33)34)25-16-21(15-24(29-25)30(4)17-22-13-18(22)2)26(32)28-23(19(3)27)14-20-10-8-7-9-11-20/h7-11,15-16,18-19,22-23H,6,12-14,17,27H2,1-5H3,(H,28,32)/t18-,19-,22+,23-/m0/s1
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n/an/a 67n/an/an/an/an/a37



Merck Research Laboratories



Assay Description
HEK293T cells were stably transfected with APP_NFEV. One day after plating, the cells were treated for 20-24 h with a medium containing a compound or...


Bioorg Med Chem Lett 17: 1788-92 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.051
BindingDB Entry DOI: 10.7270/Q2CF9NCQ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16674
PNG
(N-[(2S)-1-(3,5-difluorophenyl)-3-hydroxypropan-2-y...)
Show SMILES C[C@H]1C[C@@H]1CNc1cc(cc(n1)N(C)S(C)(=O)=O)C(=O)N[C@H](CO)Cc1cc(F)cc(F)c1 |r|
Show InChI InChI=1S/C22H28F2N4O4S/c1-13-4-16(13)11-25-20-8-15(9-21(27-20)28(2)33(3,31)32)22(30)26-19(12-29)7-14-5-17(23)10-18(24)6-14/h5-6,8-10,13,16,19,29H,4,7,11-12H2,1-3H3,(H,25,27)(H,26,30)/t13-,16+,19-/m0/s1
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n/an/a 74n/an/an/an/an/a37



Merck Research Laboratories



Assay Description
HEK293T cells were stably transfected with APP_NFEV. One day after plating, the cells were treated for 20-24 h with a medium containing a compound or...


Bioorg Med Chem Lett 17: 1788-92 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.051
BindingDB Entry DOI: 10.7270/Q2CF9NCQ
More data for this
Ligand-Target Pair
Carboxypeptidase A1


(Homo sapiens (Human))
BDBM50121929
PNG
((phenylmethyl)butanedioic acid | 2-benzylbutanedio...)
Show SMILES OC(=O)CC(Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)
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n/an/a 400n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of Carboxypeptidase A (CPA) was determined by clot lysis assay using human plasma


J Med Chem 46: 5294-7 (2003)


Article DOI: 10.1021/jm034141y
BindingDB Entry DOI: 10.7270/Q27H1J0Z
More data for this
Ligand-Target Pair
Carboxypeptidase B2


(Homo sapiens (Human))
BDBM50135933
PNG
(3-(6-Amino-pyridin-3-yl)-2-(1H-imidazol-4-yl)-prop...)
Show SMILES Nc1ccc(CC(C(O)=O)c2cnc[nH]2)cn1
Show InChI InChI=1S/C11H12N4O2/c12-10-2-1-7(4-14-10)3-8(11(16)17)9-5-13-6-15-9/h1-2,4-6,8H,3H2,(H2,12,14)(H,13,15)(H,16,17)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of purified Carboxypeptidase B (CPB) by clot lysis assay in human plasma


J Med Chem 46: 5294-7 (2003)


Article DOI: 10.1021/jm034141y
BindingDB Entry DOI: 10.7270/Q27H1J0Z
More data for this
Ligand-Target Pair
Carboxypeptidase A1


(Homo sapiens (Human))
BDBM50135934
PNG
(3-(6-Amino-pyridin-3-yl)-2-[1-(3-methyl-butyl)-1H-...)
Show SMILES CC(C)CCn1cnc(c1)C(Cc1ccc(N)nc1)C(O)=O
Show InChI InChI=1S/C16H22N4O2/c1-11(2)5-6-20-9-14(19-10-20)13(16(21)22)7-12-3-4-15(17)18-8-12/h3-4,8-11,13H,5-7H2,1-2H3,(H2,17,18)(H,21,22)
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n/an/a 1.40E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of Carboxypeptidase A (CPA) was determined by clot lysis assay using human plasma


J Med Chem 46: 5294-7 (2003)


Article DOI: 10.1021/jm034141y
BindingDB Entry DOI: 10.7270/Q27H1J0Z
More data for this
Ligand-Target Pair
Carboxypeptidase A1


(Homo sapiens (Human))
BDBM50135934
PNG
(3-(6-Amino-pyridin-3-yl)-2-[1-(3-methyl-butyl)-1H-...)
Show SMILES CC(C)CCn1cnc(c1)C(Cc1ccc(N)nc1)C(O)=O
Show InChI InChI=1S/C16H22N4O2/c1-11(2)5-6-20-9-14(19-10-20)13(16(21)22)7-12-3-4-15(17)18-8-12/h3-4,8-11,13H,5-7H2,1-2H3,(H2,17,18)(H,21,22)
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n/an/a 1.40E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of Carboxypeptidase A (CPA) was determined by clot lysis assay using human plasma


J Med Chem 46: 5294-7 (2003)


Article DOI: 10.1021/jm034141y
BindingDB Entry DOI: 10.7270/Q27H1J0Z
More data for this
Ligand-Target Pair
Carboxypeptidase B2


(Homo sapiens (Human))
BDBM50121929
PNG
((phenylmethyl)butanedioic acid | 2-benzylbutanedio...)
Show SMILES OC(=O)CC(Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)
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n/an/a 1.60E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of purified Carboxypeptidase B (CPB) by clot lysis assay in human plasma


J Med Chem 46: 5294-7 (2003)


Article DOI: 10.1021/jm034141y
BindingDB Entry DOI: 10.7270/Q27H1J0Z
More data for this
Ligand-Target Pair
Carboxypeptidase A1


(Homo sapiens (Human))
BDBM50100009
PNG
(2-(1H-Imidazol-4-yl)-3-phenyl-propionic acid | 2-(...)
Show SMILES OC(=O)C(Cc1ccccc1)c1cnc[nH]1
Show InChI InChI=1S/C12H12N2O2/c15-12(16)10(11-7-13-8-14-11)6-9-4-2-1-3-5-9/h1-5,7-8,10H,6H2,(H,13,14)(H,15,16)
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n/an/a 1.70E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of Carboxypeptidase A (CPA) was determined by clot lysis assay using human plasma


J Med Chem 46: 5294-7 (2003)


Article DOI: 10.1021/jm034141y
BindingDB Entry DOI: 10.7270/Q27H1J0Z
More data for this
Ligand-Target Pair
Carboxypeptidase A1


(Homo sapiens (Human))
BDBM50135938
PNG
(3-(6-Amino-pyridin-3-yl)-2-(1-isopropyl-1H-imidazo...)
Show SMILES CC(C)n1cnc(c1)C(Cc1ccc(N)nc1)C(O)=O
Show InChI InChI=1S/C14H18N4O2/c1-9(2)18-7-12(17-8-18)11(14(19)20)5-10-3-4-13(15)16-6-10/h3-4,6-9,11H,5H2,1-2H3,(H2,15,16)(H,19,20)
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n/an/a 6.40E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of Carboxypeptidase A (CPA) was determined by clot lysis assay using human plasma


J Med Chem 46: 5294-7 (2003)


Article DOI: 10.1021/jm034141y
BindingDB Entry DOI: 10.7270/Q27H1J0Z
More data for this
Ligand-Target Pair
Carboxypeptidase M


(Homo sapiens (Human))
BDBM50100009
PNG
(2-(1H-Imidazol-4-yl)-3-phenyl-propionic acid | 2-(...)
Show SMILES OC(=O)C(Cc1ccccc1)c1cnc[nH]1
Show InChI InChI=1S/C12H12N2O2/c15-12(16)10(11-7-13-8-14-11)6-9-4-2-1-3-5-9/h1-5,7-8,10H,6H2,(H,13,14)(H,15,16)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of purified Carboxypeptidase M (CPM) by clot lysis assay in human plasma


J Med Chem 46: 5294-7 (2003)


Article DOI: 10.1021/jm034141y
BindingDB Entry DOI: 10.7270/Q27H1J0Z
More data for this
Ligand-Target Pair
Carboxypeptidase M


(Homo sapiens (Human))
BDBM50135933
PNG
(3-(6-Amino-pyridin-3-yl)-2-(1H-imidazol-4-yl)-prop...)
Show SMILES Nc1ccc(CC(C(O)=O)c2cnc[nH]2)cn1
Show InChI InChI=1S/C11H12N4O2/c12-10-2-1-7(4-14-10)3-8(11(16)17)9-5-13-6-15-9/h1-2,4-6,8H,3H2,(H2,12,14)(H,13,15)(H,16,17)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of purified Carboxypeptidase M (CPM) by clot lysis assay in human plasma


J Med Chem 46: 5294-7 (2003)


Article DOI: 10.1021/jm034141y
BindingDB Entry DOI: 10.7270/Q27H1J0Z
More data for this
Ligand-Target Pair
Carboxypeptidase A1


(Homo sapiens (Human))
BDBM50135939
PNG
(3-(4,4-Diamino-but-3-enylsulfanyl)-2-mercaptomethy...)
Show SMILES NC(=N)CCCSCC(CS)C(O)=O
Show InChI InChI=1S/C8H16N2O2S2/c9-7(10)2-1-3-14-5-6(4-13)8(11)12/h6,13H,1-5H2,(H3,9,10)(H,11,12)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of Carboxypeptidase A (CPA) was determined by clot lysis assay using human plasma


J Med Chem 46: 5294-7 (2003)


Article DOI: 10.1021/jm034141y
BindingDB Entry DOI: 10.7270/Q27H1J0Z
More data for this
Ligand-Target Pair
Carboxypeptidase M


(Homo sapiens (Human))
BDBM50135936
PNG
(3-(6-Amino-pyridin-3-yl)-2-(1-butyl-1H-imidazol-4-...)
Show SMILES CCCCn1cnc(c1)C(Cc1ccc(N)nc1)C(O)=O
Show InChI InChI=1S/C15H20N4O2/c1-2-3-6-19-9-13(18-10-19)12(15(20)21)7-11-4-5-14(16)17-8-11/h4-5,8-10,12H,2-3,6-7H2,1H3,(H2,16,17)(H,20,21)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of purified Carboxypeptidase M (CPM) by clot lysis assay in human plasma


J Med Chem 46: 5294-7 (2003)


Article DOI: 10.1021/jm034141y
BindingDB Entry DOI: 10.7270/Q27H1J0Z
More data for this
Ligand-Target Pair
Carboxypeptidase M


(Homo sapiens (Human))
BDBM50135937
PNG
(3-(6-Amino-pyridin-3-yl)-2-(1-methyl-1H-imidazol-4...)
Show SMILES Cn1cnc(c1)C(Cc1ccc(N)nc1)C(O)=O
Show InChI InChI=1S/C12H14N4O2/c1-16-6-10(15-7-16)9(12(17)18)4-8-2-3-11(13)14-5-8/h2-3,5-7,9H,4H2,1H3,(H2,13,14)(H,17,18)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of purified Carboxypeptidase M (CPM) by clot lysis assay in human plasma


J Med Chem 46: 5294-7 (2003)


Article DOI: 10.1021/jm034141y
BindingDB Entry DOI: 10.7270/Q27H1J0Z
More data for this
Ligand-Target Pair
Carboxypeptidase A1


(Homo sapiens (Human))
BDBM50135933
PNG
(3-(6-Amino-pyridin-3-yl)-2-(1H-imidazol-4-yl)-prop...)
Show SMILES Nc1ccc(CC(C(O)=O)c2cnc[nH]2)cn1
Show InChI InChI=1S/C11H12N4O2/c12-10-2-1-7(4-14-10)3-8(11(16)17)9-5-13-6-15-9/h1-2,4-6,8H,3H2,(H2,12,14)(H,13,15)(H,16,17)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of Carboxypeptidase A (CPA) was determined by clot lysis assay using human plasma


J Med Chem 46: 5294-7 (2003)


Article DOI: 10.1021/jm034141y
BindingDB Entry DOI: 10.7270/Q27H1J0Z
More data for this
Ligand-Target Pair
Carboxypeptidase M


(Homo sapiens (Human))
BDBM50135938
PNG
(3-(6-Amino-pyridin-3-yl)-2-(1-isopropyl-1H-imidazo...)
Show SMILES CC(C)n1cnc(c1)C(Cc1ccc(N)nc1)C(O)=O
Show InChI InChI=1S/C14H18N4O2/c1-9(2)18-7-12(17-8-18)11(14(19)20)5-10-3-4-13(15)16-6-10/h3-4,6-9,11H,5H2,1-2H3,(H2,15,16)(H,19,20)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of purified Carboxypeptidase M (CPM) by clot lysis assay in human plasma


J Med Chem 46: 5294-7 (2003)


Article DOI: 10.1021/jm034141y
BindingDB Entry DOI: 10.7270/Q27H1J0Z
More data for this
Ligand-Target Pair
Carboxypeptidase M


(Homo sapiens (Human))
BDBM50135934
PNG
(3-(6-Amino-pyridin-3-yl)-2-[1-(3-methyl-butyl)-1H-...)
Show SMILES CC(C)CCn1cnc(c1)C(Cc1ccc(N)nc1)C(O)=O
Show InChI InChI=1S/C16H22N4O2/c1-11(2)5-6-20-9-14(19-10-20)13(16(21)22)7-12-3-4-15(17)18-8-12/h3-4,8-11,13H,5-7H2,1-2H3,(H2,17,18)(H,21,22)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of purified Carboxypeptidase M (CPM) by clot lysis assay in human plasma


J Med Chem 46: 5294-7 (2003)


Article DOI: 10.1021/jm034141y
BindingDB Entry DOI: 10.7270/Q27H1J0Z
More data for this
Ligand-Target Pair
Carboxypeptidase M


(Homo sapiens (Human))
BDBM50135934
PNG
(3-(6-Amino-pyridin-3-yl)-2-[1-(3-methyl-butyl)-1H-...)
Show SMILES CC(C)CCn1cnc(c1)C(Cc1ccc(N)nc1)C(O)=O
Show InChI InChI=1S/C16H22N4O2/c1-11(2)5-6-20-9-14(19-10-20)13(16(21)22)7-12-3-4-15(17)18-8-12/h3-4,8-11,13H,5-7H2,1-2H3,(H2,17,18)(H,21,22)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of purified Carboxypeptidase M (CPM) by clot lysis assay in human plasma


J Med Chem 46: 5294-7 (2003)


Article DOI: 10.1021/jm034141y
BindingDB Entry DOI: 10.7270/Q27H1J0Z
More data for this
Ligand-Target Pair
Carboxypeptidase M


(Homo sapiens (Human))
BDBM50135933
PNG
(3-(6-Amino-pyridin-3-yl)-2-(1H-imidazol-4-yl)-prop...)
Show SMILES Nc1ccc(CC(C(O)=O)c2cnc[nH]2)cn1
Show InChI InChI=1S/C11H12N4O2/c12-10-2-1-7(4-14-10)3-8(11(16)17)9-5-13-6-15-9/h1-2,4-6,8H,3H2,(H2,12,14)(H,13,15)(H,16,17)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of purified Carboxypeptidase M (CPM) by clot lysis assay in human plasma


J Med Chem 46: 5294-7 (2003)


Article DOI: 10.1021/jm034141y
BindingDB Entry DOI: 10.7270/Q27H1J0Z
More data for this
Ligand-Target Pair
Carboxypeptidase A1


(Homo sapiens (Human))
BDBM50135933
PNG
(3-(6-Amino-pyridin-3-yl)-2-(1H-imidazol-4-yl)-prop...)
Show SMILES Nc1ccc(CC(C(O)=O)c2cnc[nH]2)cn1
Show InChI InChI=1S/C11H12N4O2/c12-10-2-1-7(4-14-10)3-8(11(16)17)9-5-13-6-15-9/h1-2,4-6,8H,3H2,(H2,12,14)(H,13,15)(H,16,17)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of Carboxypeptidase A (CPA) was determined by clot lysis assay using human plasma


J Med Chem 46: 5294-7 (2003)


Article DOI: 10.1021/jm034141y
BindingDB Entry DOI: 10.7270/Q27H1J0Z
More data for this
Ligand-Target Pair
Carboxypeptidase M


(Homo sapiens (Human))
BDBM50121929
PNG
((phenylmethyl)butanedioic acid | 2-benzylbutanedio...)
Show SMILES OC(=O)CC(Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of purified Carboxypeptidase M (CPM) by clot lysis assay in human plasma


J Med Chem 46: 5294-7 (2003)


Article DOI: 10.1021/jm034141y
BindingDB Entry DOI: 10.7270/Q27H1J0Z
More data for this
Ligand-Target Pair
Carboxypeptidase M


(Homo sapiens (Human))
BDBM50135940
PNG
(3-(6-Amino-pyridin-3-yl)-2-(1-ethyl-1H-imidazol-4-...)
Show SMILES CCn1cnc(c1)C(Cc1ccc(N)nc1)C(O)=O
Show InChI InChI=1S/C13H16N4O2/c1-2-17-7-11(16-8-17)10(13(18)19)5-9-3-4-12(14)15-6-9/h3-4,6-8,10H,2,5H2,1H3,(H2,14,15)(H,18,19)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of purified Carboxypeptidase M (CPM) by clot lysis assay in human plasma


J Med Chem 46: 5294-7 (2003)


Article DOI: 10.1021/jm034141y
BindingDB Entry DOI: 10.7270/Q27H1J0Z
More data for this
Ligand-Target Pair
Carboxypeptidase M


(Homo sapiens (Human))
BDBM50135935
PNG
(3-(6-Amino-pyridin-3-yl)-2-(1-benzyl-1H-imidazol-4...)
Show SMILES Nc1ccc(CC(C(O)=O)c2cn(Cc3ccccc3)cn2)cn1
Show InChI InChI=1S/C18H18N4O2/c19-17-7-6-14(9-20-17)8-15(18(23)24)16-11-22(12-21-16)10-13-4-2-1-3-5-13/h1-7,9,11-12,15H,8,10H2,(H2,19,20)(H,23,24)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of purified Carboxypeptidase M (CPM) by clot lysis assay in human plasma


J Med Chem 46: 5294-7 (2003)


Article DOI: 10.1021/jm034141y
BindingDB Entry DOI: 10.7270/Q27H1J0Z
More data for this
Ligand-Target Pair
Carboxypeptidase B2


(Homo sapiens (Human))
BDBM50100009
PNG
(2-(1H-Imidazol-4-yl)-3-phenyl-propionic acid | 2-(...)
Show SMILES OC(=O)C(Cc1ccccc1)c1cnc[nH]1
Show InChI InChI=1S/C12H12N2O2/c15-12(16)10(11-7-13-8-14-11)6-9-4-2-1-3-5-9/h1-5,7-8,10H,6H2,(H,13,14)(H,15,16)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of purified Carboxypeptidase B (CPB) by clot lysis assay in human plasma


J Med Chem 46: 5294-7 (2003)


Article DOI: 10.1021/jm034141y
BindingDB Entry DOI: 10.7270/Q27H1J0Z
More data for this
Ligand-Target Pair