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Compile Data Set for Download or QSAR

Found 90 hits with Last Name = 'ngo' and Initial = 'pl'   
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
Thrombin-activable fibrinolysis inhibitor (TAFIa)


(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))
BDBM50313895
PNG
(3-(5-(2-amino-1-phenylpropan-2-yl)furan-2-yl)-N-((...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)-c1ccc(o1)C(C)(N)Cc1ccccc1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C30H32FN3O4S/c1-20(22-10-12-25(31)13-11-22)33-29(35)24-16-23(17-26(18-24)34(3)39(4,36)37)27-14-15-28(38-27)30(2,32)19-21-8-6-5-7-9-21/h5-18,20H,19,32H2,1-4H3,(H,33,35)/t20-,30?/m1/s1
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n/an/a 4n/an/an/an/a7.2n/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 expressed in mouse fibroblast cells assessed as inhibition of secreted APPbeta-NF production at pH 7.2


Bioorg Med Chem Lett 20: 1885-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.137
BindingDB Entry DOI: 10.7270/Q21Z44JX
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50313896
PNG
(3-(5-((R)-2-amino-1-phenylpropan-2-yl)oxazol-2-yl)...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)-c1ncc(o1)[C@](C)(N)Cc1ccccc1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C29H31FN4O4S/c1-19(21-10-12-24(30)13-11-21)33-27(35)22-14-23(16-25(15-22)34(3)39(4,36)37)28-32-18-26(38-28)29(2,31)17-20-8-6-5-7-9-20/h5-16,18-19H,17,31H2,1-4H3,(H,33,35)/t19-,29-/m1/s1
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n/an/a 5n/an/an/an/a7.2n/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 expressed in mouse fibroblast cells assessed as inhibition of secreted APPbeta-NF production at pH 7.2


Bioorg Med Chem Lett 20: 1885-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.137
BindingDB Entry DOI: 10.7270/Q21Z44JX
More data for this
Ligand-Target Pair
Thrombin-activable fibrinolysis inhibitor (TAFIa)


(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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50313896
PNG
(3-(5-((R)-2-amino-1-phenylpropan-2-yl)oxazol-2-yl)...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)-c1ncc(o1)[C@](C)(N)Cc1ccccc1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C29H31FN4O4S/c1-19(21-10-12-24(30)13-11-21)33-27(35)22-14-23(16-25(15-22)34(3)39(4,36)37)28-32-18-26(38-28)29(2,31)17-20-8-6-5-7-9-20/h5-16,18-19H,17,31H2,1-4H3,(H,33,35)/t19-,29-/m1/s1
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n/an/a 7n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 20: 1885-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.137
BindingDB Entry DOI: 10.7270/Q21Z44JX
More data for this
Ligand-Target Pair
Thrombin-activable fibrinolysis inhibitor (TAFIa)


(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))
BDBM16041
PNG
(3-{5-[(1R)-1-amino-1-methyl-2-phenylethyl]-1,3,4-o...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)-c1nnc(o1)[C@](C)(N)Cc1ccccc1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C28H30FN5O4S/c1-18(20-10-12-23(29)13-11-20)31-25(35)21-14-22(16-24(15-21)34(3)39(4,36)37)26-32-33-27(38-26)28(2,30)17-19-8-6-5-7-9-19/h5-16,18H,17,30H2,1-4H3,(H,31,35)/t18-,28-/m1/s1
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n/an/a 12n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 20: 1885-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.137
BindingDB Entry DOI: 10.7270/Q21Z44JX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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))
BDBM16040
PNG
((3-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}-5-(N-...)
Show SMILES C[C@@H](NC(=O)c1cc(COC(=O)[C@](C)(N)Cc2ccccc2)cc(c1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C28H32FN3O5S/c1-19(22-10-12-24(29)13-11-22)31-26(33)23-14-21(15-25(16-23)32(3)38(4,35)36)18-37-27(34)28(2,30)17-20-8-6-5-7-9-20/h5-16,19H,17-18,30H2,1-4H3,(H,31,33)/t19-,28-/m1/s1
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n/an/a 19n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 20: 1885-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.137
BindingDB Entry DOI: 10.7270/Q21Z44JX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50313895
PNG
(3-(5-(2-amino-1-phenylpropan-2-yl)furan-2-yl)-N-((...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)-c1ccc(o1)C(C)(N)Cc1ccccc1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C30H32FN3O4S/c1-20(22-10-12-25(31)13-11-22)33-29(35)24-16-23(17-26(18-24)34(3)39(4,36)37)27-14-15-28(38-27)30(2,32)19-21-8-6-5-7-9-21/h5-18,20H,19,32H2,1-4H3,(H,33,35)/t20-,30?/m1/s1
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n/an/a 20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 20: 1885-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.137
BindingDB Entry DOI: 10.7270/Q21Z44JX
More data for this
Ligand-Target Pair
Thrombin-activable fibrinolysis inhibitor (TAFIa)


(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
Thrombin-activable fibrinolysis inhibitor (TAFIa)


(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
Thrombin-activable fibrinolysis inhibitor (TAFIa)


(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
Thrombin-activable fibrinolysis inhibitor (TAFIa)


(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))
BDBM16041
PNG
(3-{5-[(1R)-1-amino-1-methyl-2-phenylethyl]-1,3,4-o...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)-c1nnc(o1)[C@](C)(N)Cc1ccccc1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C28H30FN5O4S/c1-18(20-10-12-23(29)13-11-20)31-25(35)21-14-22(16-24(15-21)34(3)39(4,36)37)26-32-33-27(38-26)28(2,30)17-19-8-6-5-7-9-19/h5-16,18H,17,30H2,1-4H3,(H,31,35)/t18-,28-/m1/s1
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n/an/a 60n/an/an/an/a7.2n/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 expressed in mouse fibroblast cells assessed as inhibition of secreted APPbeta-NF production at pH 7.2


Bioorg Med Chem Lett 20: 1885-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.137
BindingDB Entry DOI: 10.7270/Q21Z44JX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thrombin-activable fibrinolysis inhibitor (TAFIa)


(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 67n/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))
BDBM25363
PNG
(4-(cyclohexylamino)-1-(3-fluorophenyl)-8-{[3-(2-me...)
Show SMILES Cc1ccccc1-c1cccc(CN2CCC3(CC2)N(C(O)=NC3=NC2CCCCC2)c2cccc(F)c2)c1 |w:24.27,c:23|
Show InChI InChI=1S/C33H37FN4O/c1-24-9-5-6-16-30(24)26-11-7-10-25(21-26)23-37-19-17-33(18-20-37)31(35-28-13-3-2-4-14-28)36-32(39)38(33)29-15-8-12-27(34)22-29/h5-12,15-16,21-22,28H,2-4,13-14,17-20,23H2,1H3,(H,35,36,39)
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n/an/a 110n/an/an/an/a4.522



Merck Research Laboratories



Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. After the reaction was terminated, the solution wa...


J Med Chem 51: 6259-62 (2008)


Article DOI: 10.1021/jm800914n
BindingDB Entry DOI: 10.7270/Q2KS6PVK
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50105305
PNG
(CHEMBL90698 | N-(4-{3-((R)-sec-Butyl)-3-[(S)-2-(3,...)
Show SMILES CC[C@@H](C)N(C[C@@H](O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(CNC(=O)C(C)(C)C)cc1
Show InChI InChI=1S/C25H33Cl2N3O3/c1-6-16(2)30(15-22(31)18-9-12-20(26)21(27)13-18)24(33)29-19-10-7-17(8-11-19)14-28-23(32)25(3,4)5/h7-13,16,22,31H,6,14-15H2,1-5H3,(H,28,32)(H,29,33)/t16-,22-/m1/s1
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n/an/a 120n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of the compound against platelet thrombin receptor


Bioorg Med Chem Lett 11: 2691-6 (2001)


BindingDB Entry DOI: 10.7270/Q26Q1WJ1
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16039
PNG
(3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-N-[(1...)
Show SMILES C[C@@H](NC(=O)c1cc(COC[C@](C)(N)Cc2ccccc2)cc(c1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C28H34FN3O4S/c1-20(23-10-12-25(29)13-11-23)31-27(33)24-14-22(15-26(16-24)32(3)37(4,34)35)18-36-19-28(2,30)17-21-8-6-5-7-9-21/h5-16,20H,17-19,30H2,1-4H3,(H,31,33)/t20-,28-/m1/s1
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n/an/a 138n/an/an/an/a7.2n/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 expressed in mouse fibroblast cells assessed as inhibition of secreted APPbeta-NF production at pH 7.2


Bioorg Med Chem Lett 20: 1885-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.137
BindingDB Entry DOI: 10.7270/Q21Z44JX
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16040
PNG
((3-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}-5-(N-...)
Show SMILES C[C@@H](NC(=O)c1cc(COC(=O)[C@](C)(N)Cc2ccccc2)cc(c1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C28H32FN3O5S/c1-19(22-10-12-24(29)13-11-22)31-26(33)23-14-21(15-25(16-23)32(3)38(4,35)36)18-37-27(34)28(2,30)17-20-8-6-5-7-9-20/h5-16,19H,17-18,30H2,1-4H3,(H,31,33)/t19-,28-/m1/s1
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n/an/a 163n/an/an/an/a7.2n/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 expressed in mouse fibroblast cells assessed as inhibition of secreted APPbeta-NF production at pH 7.2


Bioorg Med Chem Lett 20: 1885-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.137
BindingDB Entry DOI: 10.7270/Q21Z44JX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM16036
PNG
(2-Amino-2-benzyl-3-hydroxypropyl-3-({[(1R)-1-(4-fl...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)OCC(N)(CO)Cc1ccccc1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C28H32FN3O6S/c1-19(21-9-11-24(29)12-10-21)31-26(34)22-13-23(15-25(14-22)32(2)39(3,36)37)27(35)38-18-28(30,17-33)16-20-7-5-4-6-8-20/h4-15,19,33H,16-18,30H2,1-3H3,(H,31,34)/t19-,28?/m1/s1
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n/an/a 193n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 20: 1885-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.137
BindingDB Entry DOI: 10.7270/Q21Z44JX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50313897
PNG
(3-((R)-1-(4-fluorophenyl)ethylcarbamoyl)-5-(N-meth...)
Show SMILES C[C@@H](NC(=O)c1cc(COC(=O)C(N)(CO)Cc2ccccc2)cc(c1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C28H32FN3O6S/c1-19(22-9-11-24(29)12-10-22)31-26(34)23-13-21(14-25(15-23)32(2)39(3,36)37)17-38-27(35)28(30,18-33)16-20-7-5-4-6-8-20/h4-15,19,33H,16-18,30H2,1-3H3,(H,31,34)/t19-,28?/m1/s1
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n/an/a 310n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 20: 1885-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.137
BindingDB Entry DOI: 10.7270/Q21Z44JX
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16039
PNG
(3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-N-[(1...)
Show SMILES C[C@@H](NC(=O)c1cc(COC[C@](C)(N)Cc2ccccc2)cc(c1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C28H34FN3O4S/c1-20(23-10-12-25(29)13-11-23)31-27(33)24-14-22(15-26(16-24)32(3)37(4,34)35)18-36-19-28(2,30)17-21-8-6-5-7-9-21/h5-16,20H,17-19,30H2,1-4H3,(H,31,33)/t20-,28-/m1/s1
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n/an/a 344n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 20: 1885-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.137
BindingDB Entry DOI: 10.7270/Q21Z44JX
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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50313901
PNG
(3-((2-amino-2-benzyl-3-fluoropropoxy)methyl)-N-((R...)
Show SMILES C[C@@H](NC(=O)c1cc(COCC(N)(CF)Cc2ccccc2)cc(c1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C28H33F2N3O4S/c1-20(23-9-11-25(30)12-10-23)32-27(34)24-13-22(14-26(15-24)33(2)38(3,35)36)17-37-19-28(31,18-29)16-21-7-5-4-6-8-21/h4-15,20H,16-19,31H2,1-3H3,(H,32,34)/t20-,28?/m1/s1
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n/an/a 432n/an/an/an/a7.2n/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 expressed in mouse fibroblast cells assessed as inhibition of secreted APPbeta-NF production at pH 7.2


Bioorg Med Chem Lett 20: 1885-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.137
BindingDB Entry DOI: 10.7270/Q21Z44JX
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50313889
PNG
(3-(((R)-2-amino-2-benzyl-3-hydroxypropoxy)methyl)-...)
Show SMILES C[C@@H](NC(=O)c1cc(COC[C@](N)(CO)Cc2ccccc2)cc(c1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C28H34FN3O5S/c1-20(23-9-11-25(29)12-10-23)31-27(34)24-13-22(14-26(15-24)32(2)38(3,35)36)17-37-19-28(30,18-33)16-21-7-5-4-6-8-21/h4-15,20,33H,16-19,30H2,1-3H3,(H,31,34)/t20-,28-/m1/s1
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n/an/a 580n/an/an/an/a7.2n/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 expressed in mouse fibroblast cells assessed as inhibition of secreted APPbeta-NF production at pH 7.2


Bioorg Med Chem Lett 20: 1885-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.137
BindingDB Entry DOI: 10.7270/Q21Z44JX
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50313897
PNG
(3-((R)-1-(4-fluorophenyl)ethylcarbamoyl)-5-(N-meth...)
Show SMILES C[C@@H](NC(=O)c1cc(COC(=O)C(N)(CO)Cc2ccccc2)cc(c1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C28H32FN3O6S/c1-19(22-9-11-24(29)12-10-22)31-26(34)23-13-21(14-25(15-23)32(2)39(3,36)37)17-38-27(35)28(30,18-33)16-20-7-5-4-6-8-20/h4-15,19,33H,16-18,30H2,1-3H3,(H,31,34)/t19-,28?/m1/s1
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n/an/a 684n/an/an/an/a7.2n/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 expressed in mouse fibroblast cells assessed as inhibition of secreted APPbeta-NF production at pH 7.2


Bioorg Med Chem Lett 20: 1885-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.137
BindingDB Entry DOI: 10.7270/Q21Z44JX
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50105328
PNG
(CHEMBL313645 | N-(4-{3-[(S)-2-(3,4-Dichloro-phenyl...)
Show SMILES CC(C)N(C[C@@H](O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(CNC(=O)C(C)(C)C)cc1
Show InChI InChI=1S/C24H31Cl2N3O3/c1-15(2)29(14-21(30)17-8-11-19(25)20(26)12-17)23(32)28-18-9-6-16(7-10-18)13-27-22(31)24(3,4)5/h6-12,15,21,30H,13-14H2,1-5H3,(H,27,31)(H,28,32)/t21-/m1/s1
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n/an/a 700n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of the compound against platelet thrombin receptor


Bioorg Med Chem Lett 11: 2691-6 (2001)


BindingDB Entry DOI: 10.7270/Q26Q1WJ1
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50313894
PNG
(3-(5-((R)-2-amino-1-phenylpropan-2-yl)-1H-1,2,4-tr...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)-c1nnc([nH]1)[C@](C)(N)Cc1ccccc1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C28H31FN6O3S/c1-18(20-10-12-23(29)13-11-20)31-26(36)22-14-21(15-24(16-22)35(3)39(4,37)38)25-32-27(34-33-25)28(2,30)17-19-8-6-5-7-9-19/h5-16,18H,17,30H2,1-4H3,(H,31,36)(H,32,33,34)/t18-,28-/m1/s1
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n/an/a 822n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 20: 1885-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.137
BindingDB Entry DOI: 10.7270/Q21Z44JX
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50313900
PNG
(3-((2-amino-2-benzyl-3,3-difluoropropoxy)methyl)-N...)
Show SMILES C[C@@H](NC(=O)c1cc(COCC(N)(Cc2ccccc2)C(F)F)cc(c1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C28H32F3N3O4S/c1-19(22-9-11-24(29)12-10-22)33-26(35)23-13-21(14-25(15-23)34(2)39(3,36)37)17-38-18-28(32,27(30)31)16-20-7-5-4-6-8-20/h4-15,19,27H,16-18,32H2,1-3H3,(H,33,35)/t19-,28?/m1/s1
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n/an/a 925n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 20: 1885-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.137
BindingDB Entry DOI: 10.7270/Q21Z44JX
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50313901
PNG
(3-((2-amino-2-benzyl-3-fluoropropoxy)methyl)-N-((R...)
Show SMILES C[C@@H](NC(=O)c1cc(COCC(N)(CF)Cc2ccccc2)cc(c1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C28H33F2N3O4S/c1-20(23-9-11-25(30)12-10-23)32-27(34)24-13-22(14-26(15-24)33(2)38(3,35)36)17-37-19-28(31,18-29)16-21-7-5-4-6-8-21/h4-15,20H,16-19,31H2,1-3H3,(H,32,34)/t20-,28?/m1/s1
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n/an/a 997n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 20: 1885-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.137
BindingDB Entry DOI: 10.7270/Q21Z44JX
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50105336
PNG
((2S,5S)-2-[(S)-(3,4-Dichloro-phenyl)-hydroxy-methy...)
Show SMILES C[C@H]1CC[C@@H]([C@@H](O)c2ccc(Cl)c(Cl)c2)N1C(=O)Nc1ccc(CNC(=O)C(C)(C)C)cc1
Show InChI InChI=1S/C25H31Cl2N3O3/c1-15-5-12-21(22(31)17-8-11-19(26)20(27)13-17)30(15)24(33)29-18-9-6-16(7-10-18)14-28-23(32)25(2,3)4/h6-11,13,15,21-22,31H,5,12,14H2,1-4H3,(H,28,32)(H,29,33)/t15-,21-,22-/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of the compound against platelet thrombin receptor


Bioorg Med Chem Lett 11: 2691-6 (2001)


BindingDB Entry DOI: 10.7270/Q26Q1WJ1
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50105338
PNG
((S)-2-[(S)-(3,4-Dichloro-phenyl)-hydroxy-methyl]-p...)
Show SMILES CC(C)(C)C(=O)NCc1ccc(NC(=O)N2CCC[C@H]2[C@@H](O)c2ccc(Cl)c(Cl)c2)cc1
Show InChI InChI=1S/C24H29Cl2N3O3/c1-24(2,3)22(31)27-14-15-6-9-17(10-7-15)28-23(32)29-12-4-5-20(29)21(30)16-8-11-18(25)19(26)13-16/h6-11,13,20-21,30H,4-5,12,14H2,1-3H3,(H,27,31)(H,28,32)/t20-,21-/m0/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of the compound against platelet thrombin receptor


Bioorg Med Chem Lett 11: 2691-6 (2001)


BindingDB Entry DOI: 10.7270/Q26Q1WJ1
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50105311
PNG
(CHEMBL90682 | N-(4-{3-[(S)-2-(3,4-Dichloro-phenyl)...)
Show SMILES CC(C)N(C[C@@H](O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(CNC(=O)c2ccc(cc2)S(N)(=O)=O)cc1
Show InChI InChI=1S/C26H28Cl2N4O5S/c1-16(2)32(15-24(33)19-7-12-22(27)23(28)13-19)26(35)31-20-8-3-17(4-9-20)14-30-25(34)18-5-10-21(11-6-18)38(29,36)37/h3-13,16,24,33H,14-15H2,1-2H3,(H,30,34)(H,31,35)(H2,29,36,37)/t24-/m1/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of the compound against platelet thrombin receptor


Bioorg Med Chem Lett 11: 2691-6 (2001)


BindingDB Entry DOI: 10.7270/Q26Q1WJ1
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50313889
PNG
(3-(((R)-2-amino-2-benzyl-3-hydroxypropoxy)methyl)-...)
Show SMILES C[C@@H](NC(=O)c1cc(COC[C@](N)(CO)Cc2ccccc2)cc(c1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C28H34FN3O5S/c1-20(23-9-11-25(29)12-10-23)31-27(34)24-13-22(14-26(15-24)32(2)38(3,35)36)17-37-19-28(30,18-33)16-21-7-5-4-6-8-21/h4-15,20,33H,16-19,30H2,1-3H3,(H,31,34)/t20-,28-/m1/s1
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n/an/a 1.37E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 20: 1885-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.137
BindingDB Entry DOI: 10.7270/Q21Z44JX
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
Thrombin-activable fibrinolysis inhibitor (TAFIa)


(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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50313903
PNG
(3-(((R)-2-amino-3-phenylpropoxy)methyl)-N-((R)-1-(...)
Show SMILES C[C@@H](NC(=O)c1cc(COC[C@H](N)Cc2ccccc2)cc(c1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C27H32FN3O4S/c1-19(22-9-11-24(28)12-10-22)30-27(32)23-13-21(15-26(16-23)31(2)36(3,33)34)17-35-18-25(29)14-20-7-5-4-6-8-20/h4-13,15-16,19,25H,14,17-18,29H2,1-3H3,(H,30,32)/t19-,25-/m1/s1
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n/an/a 1.71E+3n/an/an/an/a7.2n/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 expressed in mouse fibroblast cells assessed as inhibition of secreted APPbeta-NF production at pH 7.2


Bioorg Med Chem Lett 20: 1885-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.137
BindingDB Entry DOI: 10.7270/Q21Z44JX
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50313909
PNG
(3-(3-((R)-2-amino-1-phenylpropan-2-yl)-1,2,4-oxadi...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)-c1nc(no1)[C@](C)(N)Cc1ccccc1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C28H30FN5O4S/c1-18(20-10-12-23(29)13-11-20)31-25(35)21-14-22(16-24(15-21)34(3)39(4,36)37)26-32-27(33-38-26)28(2,30)17-19-8-6-5-7-9-19/h5-16,18H,17,30H2,1-4H3,(H,31,35)/t18-,28-/m1/s1
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n/an/a 1.83E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 20: 1885-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.137
BindingDB Entry DOI: 10.7270/Q21Z44JX
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50313910
PNG
(3-(5-((R)-2-amino-1-phenylpropan-2-yl)-1,2,4-oxadi...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)-c1noc(n1)[C@](C)(N)Cc1ccccc1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C28H30FN5O4S/c1-18(20-10-12-23(29)13-11-20)31-26(35)22-14-21(15-24(16-22)34(3)39(4,36)37)25-32-27(38-33-25)28(2,30)17-19-8-6-5-7-9-19/h5-16,18H,17,30H2,1-4H3,(H,31,35)/t18-,28-/m1/s1
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n/an/a 2.06E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 20: 1885-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.137
BindingDB Entry DOI: 10.7270/Q21Z44JX
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50105321
PNG
(CHEMBL88513 | N-(4-{3-Cyclopropyl-3-[(S)-2-(3,4-di...)
Show SMILES CC(C)(C)C(=O)NCc1ccc(NC(=O)N(C[C@@H](O)c2ccc(Cl)c(Cl)c2)C2CC2)cc1
Show InChI InChI=1S/C24H29Cl2N3O3/c1-24(2,3)22(31)27-13-15-4-7-17(8-5-15)28-23(32)29(18-9-10-18)14-21(30)16-6-11-19(25)20(26)12-16/h4-8,11-12,18,21,30H,9-10,13-14H2,1-3H3,(H,27,31)(H,28,32)/t21-/m1/s1
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n/an/a 2.10E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of the compound against platelet thrombin receptor


Bioorg Med Chem Lett 11: 2691-6 (2001)


BindingDB Entry DOI: 10.7270/Q26Q1WJ1
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM25361
PNG
(N-(4-{[4-(cyclohexylamino)-1-(3-fluorophenyl)-2-ox...)
Show SMILES CC(=O)Nc1ccc(CN2CCC3(CC2)N(C(O)=NC3=NC2CCCCC2)c2cccc(F)c2)cc1 |w:20.22,c:18|
Show InChI InChI=1S/C28H34FN5O2/c1-20(35)30-24-12-10-21(11-13-24)19-33-16-14-28(15-17-33)26(31-23-7-3-2-4-8-23)32-27(36)34(28)25-9-5-6-22(29)18-25/h5-6,9-13,18,23H,2-4,7-8,14-17,19H2,1H3,(H,30,35)(H,31,32,36)
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n/an/a 2.80E+3n/an/an/an/a4.522



Merck Research Laboratories



Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. After the reaction was terminated, the solution wa...


J Med Chem 51: 6259-62 (2008)


Article DOI: 10.1021/jm800914n
BindingDB Entry DOI: 10.7270/Q2KS6PVK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50313888
PNG
(3-(((S)-2-amino-2-benzyl-3-hydroxypropylamino)meth...)
Show SMILES C[C@@H](NC(=O)c1cc(CNC[C@](N)(CO)Cc2ccccc2)cc(c1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C28H35FN4O4S/c1-20(23-9-11-25(29)12-10-23)32-27(35)24-13-22(14-26(15-24)33(2)38(3,36)37)17-31-18-28(30,19-34)16-21-7-5-4-6-8-21/h4-15,20,31,34H,16-19,30H2,1-3H3,(H,32,35)/t20-,28+/m1/s1
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n/an/a 3.47E+3n/an/an/an/a7.2n/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 expressed in mouse fibroblast cells assessed as inhibition of secreted APPbeta-NF production at pH 7.2


Bioorg Med Chem Lett 20: 1885-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.137
BindingDB Entry DOI: 10.7270/Q21Z44JX
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM25362
PNG
(4-(cyclohexylamino)-1-(3-fluorophenyl)-8-[(3-pheny...)
Show SMILES OC1=NC(=NC2CCCCC2)C2(CCN(Cc3cccc(c3)-c3ccccc3)CC2)N1c1cccc(F)c1 |w:4.4,t:1|
Show InChI InChI=1S/C32H35FN4O/c33-27-13-8-16-29(22-27)37-31(38)35-30(34-28-14-5-2-6-15-28)32(37)17-19-36(20-18-32)23-24-9-7-12-26(21-24)25-10-3-1-4-11-25/h1,3-4,7-13,16,21-22,28H,2,5-6,14-15,17-20,23H2,(H,34,35,38)
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n/an/a 4.60E+3n/an/an/an/a4.522



Merck Research Laboratories



Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. After the reaction was terminated, the solution wa...


J Med Chem 51: 6259-62 (2008)


Article DOI: 10.1021/jm800914n
BindingDB Entry DOI: 10.7270/Q2KS6PVK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50313894
PNG
(3-(5-((R)-2-amino-1-phenylpropan-2-yl)-1H-1,2,4-tr...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)-c1nnc([nH]1)[C@](C)(N)Cc1ccccc1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C28H31FN6O3S/c1-18(20-10-12-23(29)13-11-20)31-26(36)22-14-21(15-24(16-22)35(3)39(4,37)38)25-32-27(34-33-25)28(2,30)17-19-8-6-5-7-9-19/h5-16,18H,17,30H2,1-4H3,(H,31,36)(H,32,33,34)/t18-,28-/m1/s1
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n/an/a 4.74E+3n/an/an/an/a7.2n/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 expressed in mouse fibroblast cells assessed as inhibition of secreted APPbeta-NF production at pH 7.2


Bioorg Med Chem Lett 20: 1885-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.137
BindingDB Entry DOI: 10.7270/Q21Z44JX
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50313898
PNG
(3-((2-amino-2-methyl-3-phenylpropylamino)methyl)-N...)
Show SMILES C[C@@H](NC(=O)c1cc(CNC(=O)C(C)(N)Cc2ccccc2)cc(c1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C28H33FN4O4S/c1-19(22-10-12-24(29)13-11-22)32-26(34)23-14-21(15-25(16-23)33(3)38(4,36)37)18-31-27(35)28(2,30)17-20-8-6-5-7-9-20/h5-16,19H,17-18,30H2,1-4H3,(H,31,35)(H,32,34)/t19-,28?/m1/s1
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n/an/a 5.72E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 20: 1885-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.137
BindingDB Entry DOI: 10.7270/Q21Z44JX
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
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50105352
PNG
(CHEMBL90864 | N-(4-{3-[(S)-2-(3,4-Dichloro-phenyl)...)
Show SMILES CN(C[C@@H](O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(CNC(=O)C(C)(C)C)cc1
Show InChI InChI=1S/C22H27Cl2N3O3/c1-22(2,3)20(29)25-12-14-5-8-16(9-6-14)26-21(30)27(4)13-19(28)15-7-10-17(23)18(24)11-15/h5-11,19,28H,12-13H2,1-4H3,(H,25,29)(H,26,30)/t19-/m1/s1
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n/an/a 6.60E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of the compound against platelet thrombin receptor


Bioorg Med Chem Lett 11: 2691-6 (2001)


BindingDB Entry DOI: 10.7270/Q26Q1WJ1
More data for this
Ligand-Target Pair
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