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Compile Data Set for Download or QSAR

Found 197 hits with Last Name = 'gerhartz' and Initial = 'b'   
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
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50228403
PNG
((R)-8-(3-aminopiperidin-1-yl)-7-(but-2-ynyl)-3-met...)
Show SMILES CC#CCn1c(nc2n(C)c(=O)n(Cc3nc(C)c4ccccc4n3)c(=O)c12)N1CCC[C@@H](N)C1
Show InChI InChI=1S/C25H28N8O2/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3/t17-/m1/s1
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n/an/a 0.100n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system


Bioorg Med Chem Lett 22: 1464-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.054
BindingDB Entry DOI: 10.7270/Q2SF2WN8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50364171
PNG
(CHEMBL1951598)
Show SMILES [#6]-[#8]-c1cccc(c1)-[#6](=O)-[#6]-n1c(=O)n(-[#6])c2c(C#N)c(-[#7]-3-[#6]-[#6]-[#6]-[#6@H](-[#7])-[#6]-3)n(-[#6]\[#6]=[#6](\[#6])-[#6])c2c1=O |r|
Show InChI InChI=1S/C27H32N6O4/c1-17(2)10-12-32-24-23(21(14-28)25(32)31-11-6-8-19(29)15-31)30(3)27(36)33(26(24)35)16-22(34)18-7-5-9-20(13-18)37-4/h5,7,9-10,13,19H,6,8,11-12,15-16,29H2,1-4H3/t19-/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system


Bioorg Med Chem Lett 22: 1464-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.054
BindingDB Entry DOI: 10.7270/Q2SF2WN8
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50364156
PNG
(CHEMBL1951432)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-n1c(-[#7]-2-[#6]-[#6]-[#6]-[#6@H](-[#7])-[#6]-2)c(C#N)c2ncn(-[#6]-c3nccc4ccccc34)c(=O)c12 |r|
Show InChI InChI=1S/C27H29N7O/c1-18(2)10-13-34-25-24(22(14-28)26(34)32-12-5-7-20(29)15-32)31-17-33(27(25)35)16-23-21-8-4-3-6-19(21)9-11-30-23/h3-4,6,8-11,17,20H,5,7,12-13,15-16,29H2,1-2H3/t20-/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system


Bioorg Med Chem Lett 22: 1464-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.054
BindingDB Entry DOI: 10.7270/Q2SF2WN8
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50364173
PNG
(CHEMBL1951599)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-n1c(-[#7]-2-[#6]-[#6]-[#6]-[#6@H](-[#7])-[#6]-2)c(C#N)c2n(-[#6])c(=O)n(-[#6]-c3nccc4ccccc34)c(=O)c12 |r|
Show InChI InChI=1S/C28H31N7O2/c1-18(2)11-14-34-25-24(22(15-29)26(34)33-13-6-8-20(30)16-33)32(3)28(37)35(27(25)36)17-23-21-9-5-4-7-19(21)10-12-31-23/h4-5,7,9-12,20H,6,8,13-14,16-17,30H2,1-3H3/t20-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system


Bioorg Med Chem Lett 22: 1464-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.054
BindingDB Entry DOI: 10.7270/Q2SF2WN8
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50364184
PNG
(CHEMBL1951611)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-n1c(-[#7]-2-[#6]-[#6]-[#6]-[#7]-[#6]-[#6]-2)c(C#N)c2n(-[#6])c(=O)n(-[#6]-c3ncc4ccccc4c3C#N)c(=O)c12
Show InChI InChI=1S/C29H30N8O2/c1-19(2)9-13-36-26-25(23(16-31)27(36)35-12-6-10-32-11-14-35)34(3)29(39)37(28(26)38)18-24-22(15-30)21-8-5-4-7-20(21)17-33-24/h4-5,7-9,17,32H,6,10-14,18H2,1-3H3
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n/an/a 1n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system


Bioorg Med Chem Lett 22: 1464-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.054
BindingDB Entry DOI: 10.7270/Q2SF2WN8
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50364158
PNG
(CHEMBL1951430)
Show SMILES [#6]-[#8]-c1cccc(c1)-[#6](=O)-[#6]-n1cnc2c(C#N)c(-[#7]-3-[#6]-[#6]-[#6]-[#6@H](-[#7])-[#6]-3)n(-[#6]\[#6]=[#6](\[#6])-[#6])c2c1=O |r|
Show InChI InChI=1S/C26H30N6O3/c1-17(2)9-11-32-24-23(21(13-27)25(32)30-10-5-7-19(28)14-30)29-16-31(26(24)34)15-22(33)18-6-4-8-20(12-18)35-3/h4,6,8-9,12,16,19H,5,7,10-11,14-15,28H2,1-3H3/t19-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system


Bioorg Med Chem Lett 22: 1464-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.054
BindingDB Entry DOI: 10.7270/Q2SF2WN8
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50364187
PNG
(CHEMBL1951416)
Show SMILES CC#CCn1c(N2CCCNCC2)c(C#N)c2n(C)c(=O)n(Cc3ncc4ccccc4c3C#N)c(=O)c12
Show InChI InChI=1S/C28H26N8O2/c1-3-4-13-35-25-24(22(16-30)26(35)34-12-7-10-31-11-14-34)33(2)28(38)36(27(25)37)18-23-21(15-29)20-9-6-5-8-19(20)17-32-23/h5-6,8-9,17,31H,7,10-14,18H2,1-2H3
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n/an/a 1n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system


Bioorg Med Chem Lett 22: 1464-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.054
BindingDB Entry DOI: 10.7270/Q2SF2WN8
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50364147
PNG
(CHEMBL1951595)
Show SMILES COc1cccc(c1)C(=O)Cn1c(=O)n(C)c2c(C#N)c(N3CCC[C@H](N)C3)n(Cc3ccccc3)c2c1=O |r|
Show InChI InChI=1S/C29H30N6O4/c1-32-25-23(15-30)27(33-13-7-11-21(31)17-33)34(16-19-8-4-3-5-9-19)26(25)28(37)35(29(32)38)18-24(36)20-10-6-12-22(14-20)39-2/h3-6,8-10,12,14,21H,7,11,13,16-18,31H2,1-2H3/t21-/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system


Bioorg Med Chem Lett 22: 1464-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.054
BindingDB Entry DOI: 10.7270/Q2SF2WN8
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50364186
PNG
(CHEMBL1951614)
Show SMILES CC#CCn1c(N2CCCNCC2)c(C#N)c2n(C)c(=O)n(Cc3c(cnc4ccccc34)C#N)c(=O)c12
Show InChI InChI=1S/C28H26N8O2/c1-3-4-13-35-25-24(21(16-30)26(35)34-12-7-10-31-11-14-34)33(2)28(38)36(27(25)37)18-22-19(15-29)17-32-23-9-6-5-8-20(22)23/h5-6,8-9,17,31H,7,10-14,18H2,1-2H3
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n/an/a 2n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system


Bioorg Med Chem Lett 22: 1464-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.054
BindingDB Entry DOI: 10.7270/Q2SF2WN8
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50364167
PNG
(CHEMBL1951600)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-n1c(-[#7]-2-[#6]-[#6]-[#6]-[#6@H](-[#7])-[#6]-2)c(C#N)c2n(-[#6])c(=O)n(-[#6]-c3nc(-[#6])c4ccccc4n3)c(=O)c12 |r|
Show InChI InChI=1S/C28H32N8O2/c1-17(2)11-13-35-25-24(21(14-29)26(35)34-12-7-8-19(30)15-34)33(4)28(38)36(27(25)37)16-23-31-18(3)20-9-5-6-10-22(20)32-23/h5-6,9-11,19H,7-8,12-13,15-16,30H2,1-4H3/t19-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system


Bioorg Med Chem Lett 22: 1464-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.054
BindingDB Entry DOI: 10.7270/Q2SF2WN8
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50364183
PNG
(CHEMBL1951609)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-n1c(-[#7]-2-[#6]-[#6]-[#6]-[#7]-[#6]-[#6]-2)c(C#N)c2n(-[#6])c(=O)n(-[#6]-c3nc(-[#6])c4ccccc4n3)c(=O)c12
Show InChI InChI=1S/C28H32N8O2/c1-18(2)10-14-35-25-24(21(16-29)26(35)34-13-7-11-30-12-15-34)33(4)28(38)36(27(25)37)17-23-31-19(3)20-8-5-6-9-22(20)32-23/h5-6,8-10,30H,7,11-15,17H2,1-4H3
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n/an/a 2n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system


Bioorg Med Chem Lett 22: 1464-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.054
BindingDB Entry DOI: 10.7270/Q2SF2WN8
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50364177
PNG
(CHEMBL1951603)
Show SMILES COc1cccc(c1)C(=O)Cn1c(=O)n(C)c2c(C#N)c(N3CCC[C@H](N)C3)n(CC#CC)c2c1=O |r|
Show InChI InChI=1S/C26H28N6O4/c1-4-5-12-31-23-22(20(14-27)24(31)30-11-7-9-18(28)15-30)29(2)26(35)32(25(23)34)16-21(33)17-8-6-10-19(13-17)36-3/h6,8,10,13,18H,7,9,11-12,15-16,28H2,1-3H3/t18-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system


Bioorg Med Chem Lett 22: 1464-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.054
BindingDB Entry DOI: 10.7270/Q2SF2WN8
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50364179
PNG
(CHEMBL1951607)
Show SMILES [#6]-[#8]-c1cccc(c1)-[#6](=O)-[#6]-n1c(=O)n(-[#6])c2c(C#N)c(-[#7]-3-[#6]-[#6]-[#6]-[#7]-[#6]-[#6]-3)n(-[#6]\[#6]=[#6](\[#6])-[#6])c2c1=O
Show InChI InChI=1S/C27H32N6O4/c1-18(2)9-13-32-24-23(21(16-28)25(32)31-12-6-10-29-11-14-31)30(3)27(36)33(26(24)35)17-22(34)19-7-5-8-20(15-19)37-4/h5,7-9,15,29H,6,10-14,17H2,1-4H3
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n/an/a 2n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system


Bioorg Med Chem Lett 22: 1464-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.054
BindingDB Entry DOI: 10.7270/Q2SF2WN8
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50364155
PNG
(CHEMBL1951433)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-n1c(-[#7]-2-[#6]-[#6]-[#6]-[#6@H](-[#7])-[#6]-2)c(C#N)c2ncn(-[#6]-c3nc(-[#6])c4ccccc4n3)c(=O)c12 |r|
Show InChI InChI=1S/C27H30N8O/c1-17(2)10-12-35-25-24(21(13-28)26(35)33-11-6-7-19(29)14-33)30-16-34(27(25)36)15-23-31-18(3)20-8-4-5-9-22(20)32-23/h4-5,8-10,16,19H,6-7,11-12,14-15,29H2,1-3H3/t19-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system


Bioorg Med Chem Lett 22: 1464-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.054
BindingDB Entry DOI: 10.7270/Q2SF2WN8
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50427040
PNG
(CHEMBL2322207)
Show SMILES COCCCCC1(CNC(=O)[C@@H]2CNC[C@@H](C2)NS(=O)(=O)c2ccc(C)cc2)c2ccccc2Oc2ccccc12 |r|
Show InChI InChI=1S/C32H39N3O5S/c1-23-13-15-26(16-14-23)41(37,38)35-25-19-24(20-33-21-25)31(36)34-22-32(17-7-8-18-39-2)27-9-3-5-11-29(27)40-30-12-6-4-10-28(30)32/h3-6,9-16,24-25,33,35H,7-8,17-22H2,1-2H3,(H,34,36)/t24-,25+/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin


J Med Chem 56: 2196-206 (2013)


Article DOI: 10.1021/jm301706j
BindingDB Entry DOI: 10.7270/Q25X2B8Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Renin


(Homo sapiens (Human))
BDBM50427040
PNG
(CHEMBL2322207)
Show SMILES COCCCCC1(CNC(=O)[C@@H]2CNC[C@@H](C2)NS(=O)(=O)c2ccc(C)cc2)c2ccccc2Oc2ccccc12 |r|
Show InChI InChI=1S/C32H39N3O5S/c1-23-13-15-26(16-14-23)41(37,38)35-25-19-24(20-33-21-25)31(36)34-22-32(17-7-8-18-39-2)27-9-3-5-11-29(27)40-30-12-6-4-10-28(30)32/h3-6,9-16,24-25,33,35H,7-8,17-22H2,1-2H3,(H,34,36)/t24-,25+/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using fluorescence-quenched (RE(EDANS)IHPFHLVIHTK(Dabcyl)R as substrate incubated for 1 hr prior to substrate a...


J Med Chem 56: 2196-206 (2013)


Article DOI: 10.1021/jm301706j
BindingDB Entry DOI: 10.7270/Q25X2B8Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50364181
PNG
(CHEMBL1951608)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-n1c(-[#7]-2-[#6]-[#6]-[#6]-[#7]-[#6]-[#6]-2)c(C#N)c2n(-[#6])c(=O)n(-[#6]-c3nccc4ccccc34)c(=O)c12
Show InChI InChI=1S/C28H31N7O2/c1-19(2)10-15-34-25-24(22(17-29)26(34)33-14-6-11-30-13-16-33)32(3)28(37)35(27(25)36)18-23-21-8-5-4-7-20(21)9-12-31-23/h4-5,7-10,12,30H,6,11,13-16,18H2,1-3H3
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n/an/a 3n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system


Bioorg Med Chem Lett 22: 1464-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.054
BindingDB Entry DOI: 10.7270/Q2SF2WN8
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50364176
PNG
(CHEMBL1951604)
Show SMILES CC#CCn1c(N2CCC[C@H](N)C2)c(C#N)c2n(C)c(=O)n(Cc3nccc4ccccc34)c(=O)c12 |r|
Show InChI InChI=1S/C27H27N7O2/c1-3-4-14-33-24-23(21(15-28)25(33)32-13-7-9-19(29)16-32)31(2)27(36)34(26(24)35)17-22-20-10-6-5-8-18(20)11-12-30-22/h5-6,8,10-12,19H,7,9,13-14,16-17,29H2,1-2H3/t19-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system


Bioorg Med Chem Lett 22: 1464-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.054
BindingDB Entry DOI: 10.7270/Q2SF2WN8
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50364165
PNG
(CHEMBL1951423)
Show SMILES COc1cccc(c1)C(=O)Cn1cnc2c(C#N)c(N3CCC[C@H](N)C3)n(Cc3ccccc3)c2c1=O |r|
Show InChI InChI=1S/C28H28N6O3/c1-37-22-11-5-9-20(13-22)24(35)17-33-18-31-25-23(14-29)27(32-12-6-10-21(30)16-32)34(26(25)28(33)36)15-19-7-3-2-4-8-19/h2-5,7-9,11,13,18,21H,6,10,12,15-17,30H2,1H3/t21-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system


Bioorg Med Chem Lett 22: 1464-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.054
BindingDB Entry DOI: 10.7270/Q2SF2WN8
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50364170
PNG
(CHEMBL1951596)
Show SMILES Cn1c2c(C#N)c(N3CCC[C@H](N)C3)n(Cc3ccccc3)c2c(=O)n(Cc2nccc3ccccc23)c1=O |r|
Show InChI InChI=1S/C30H29N7O2/c1-34-26-24(16-31)28(35-15-7-11-22(32)18-35)36(17-20-8-3-2-4-9-20)27(26)29(38)37(30(34)39)19-25-23-12-6-5-10-21(23)13-14-33-25/h2-6,8-10,12-14,22H,7,11,15,17-19,32H2,1H3/t22-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system


Bioorg Med Chem Lett 22: 1464-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.054
BindingDB Entry DOI: 10.7270/Q2SF2WN8
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50364157
PNG
(CHEMBL1951431)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-n1c(-[#7]-2-[#6]-[#6]-[#6]-[#6@H](-[#7])-[#6]-2)c(C#N)c2ncn(-[#6]-c3ccnc4ccccc34)c(=O)c12 |r|
Show InChI InChI=1S/C27H29N7O/c1-18(2)10-13-34-25-24(22(14-28)26(34)32-12-5-6-20(29)16-32)31-17-33(27(25)35)15-19-9-11-30-23-8-4-3-7-21(19)23/h3-4,7-11,17,20H,5-6,12-13,15-16,29H2,1-2H3/t20-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system


Bioorg Med Chem Lett 22: 1464-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.054
BindingDB Entry DOI: 10.7270/Q2SF2WN8
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50364159
PNG
(CHEMBL1951429)
Show SMILES [#6]-[#8]-c1cccc(c1)-[#6](=O)-[#6]-n1cnc2c(C#N)c(-[#7]-3-[#6]-[#6]-[#6]-[#6@@H](-[#7])-[#6]-3)n(-[#6]\[#6]=[#6](\[#6])-[#6])c2c1=O |r|
Show InChI InChI=1S/C26H30N6O3/c1-17(2)9-11-32-24-23(21(13-27)25(32)30-10-5-7-19(28)14-30)29-16-31(26(24)34)15-22(33)18-6-4-8-20(12-18)35-3/h4,6,8-9,12,16,19H,5,7,10-11,14-15,28H2,1-3H3/t19-/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system


Bioorg Med Chem Lett 22: 1464-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.054
BindingDB Entry DOI: 10.7270/Q2SF2WN8
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50364169
PNG
(CHEMBL1951612)
Show SMILES CC#CCn1c(N2CCCNCC2)c(C#N)c2n(C)c(=O)n(Cc3nccc4ccccc34)c(=O)c12
Show InChI InChI=1S/C27H27N7O2/c1-3-4-15-33-24-23(21(17-28)25(33)32-14-7-11-29-13-16-32)31(2)27(36)34(26(24)35)18-22-20-9-6-5-8-19(20)10-12-30-22/h5-6,8-10,12,29H,7,11,13-16,18H2,1-2H3
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n/an/a 5n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system


Bioorg Med Chem Lett 22: 1464-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.054
BindingDB Entry DOI: 10.7270/Q2SF2WN8
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50364160
PNG
(CHEMBL1951428)
Show SMILES CC#CCn1c(N2CCC[C@H](N)C2)c(C#N)c2ncn(Cc3nccc4ccccc34)c(=O)c12 |r|
Show InChI InChI=1S/C26H25N7O/c1-2-3-13-33-24-23(21(14-27)25(33)31-12-6-8-19(28)15-31)30-17-32(26(24)34)16-22-20-9-5-4-7-18(20)10-11-29-22/h4-5,7,9-11,17,19H,6,8,12-13,15-16,28H2,1H3/t19-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system


Bioorg Med Chem Lett 22: 1464-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.054
BindingDB Entry DOI: 10.7270/Q2SF2WN8
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50364185
PNG
(CHEMBL1949693)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-n1c(-[#7]-2-[#6]-[#6]-[#6]-[#7]-[#6]-[#6]-2)c(C#N)c2n(-[#6])c(=O)n(-[#6]-c3c(cnc4ccccc34)C#N)c(=O)c12
Show InChI InChI=1S/C29H30N8O2/c1-19(2)9-13-36-26-25(22(16-31)27(36)35-12-6-10-32-11-14-35)34(3)29(39)37(28(26)38)18-23-20(15-30)17-33-24-8-5-4-7-21(23)24/h4-5,7-9,17,32H,6,10-14,18H2,1-3H3
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n/an/a 5.5n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system


Bioorg Med Chem Lett 22: 1464-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.054
BindingDB Entry DOI: 10.7270/Q2SF2WN8
More data for this
Ligand-Target Pair
Complement factor D (FD) catalytic domain (Human fD)


(Homo sapiens (Human))
BDBM171350
PNG
(1-(2-((1R,3S,5R)-3-((6-Bromopyridin-2-yl)carbamoyl...)
Show SMILES NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccccc12
Show InChI InChI=1S/C21H19BrN6O3/c22-16-6-3-7-17(24-16)25-21(31)15-9-11-8-14(11)28(15)18(29)10-27-13-5-2-1-4-12(13)19(26-27)20(23)30/h1-7,11,14-15H,8-10H2,(H2,23,30)(H,24,25,31)/t11-,14-,15+/m1/s1
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n/an/a 6n/an/an/an/a7.525



Novartis Pharma AG



Assay Description
Briefly, recombinant human or murine FD catalytic domain (10 nM concentration) were incubated with compound at various concentrations for 1 h at room...


Nat Chem Biol 12: 1105-1110 (2016)


Article DOI: 10.1038/nchembio.2208
BindingDB Entry DOI: 10.7270/Q2KD1WR1
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50364150
PNG
(CHEMBL1951438)
Show SMILES CC#CCn1c(N2CCCNCC2)c(C#N)c2ncn(Cc3nccc4ccccc34)c(=O)c12
Show InChI InChI=1S/C26H25N7O/c1-2-3-14-33-24-23(21(16-27)25(33)31-13-6-10-28-12-15-31)30-18-32(26(24)34)17-22-20-8-5-4-7-19(20)9-11-29-22/h4-5,7-9,11,18,28H,6,10,12-15,17H2,1H3
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n/an/a 6n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system


Bioorg Med Chem Lett 22: 1464-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.054
BindingDB Entry DOI: 10.7270/Q2SF2WN8
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50364152
PNG
(CHEMBL1951437)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-n1c(-[#7]-2-[#6]-[#6]-[#6]-[#7]-[#6]-[#6]-2)c(C#N)c2ncn(-[#6]-c3nccc4ccccc34)c(=O)c12
Show InChI InChI=1S/C27H29N7O/c1-19(2)9-14-34-25-24(22(16-28)26(34)32-13-5-10-29-12-15-32)31-18-33(27(25)35)17-23-21-7-4-3-6-20(21)8-11-30-23/h3-4,6-9,11,18,29H,5,10,12-15,17H2,1-2H3
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n/an/a 7n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system


Bioorg Med Chem Lett 22: 1464-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.054
BindingDB Entry DOI: 10.7270/Q2SF2WN8
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50364168
PNG
(CHEMBL1951613)
Show SMILES CC#CCn1c(N2CCCNCC2)c(C#N)c2n(C)c(=O)n(Cc3nc(C)c4ccccc4n3)c(=O)c12
Show InChI InChI=1S/C27H28N8O2/c1-4-5-14-34-24-23(20(16-28)25(34)33-13-8-11-29-12-15-33)32(3)27(37)35(26(24)36)17-22-30-18(2)19-9-6-7-10-21(19)31-22/h6-7,9-10,29H,8,11-15,17H2,1-3H3
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n/an/a 7.5n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system


Bioorg Med Chem Lett 22: 1464-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.054
BindingDB Entry DOI: 10.7270/Q2SF2WN8
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50364154
PNG
(CHEMBL1951434)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-n1c(-[#7]-2-[#6]-[#6]-[#6]-[#6@H](-[#7])-[#6]-2)c(C#N)c2ncn(-[#6]-c3ncc4ccccc4n3)c(=O)c12 |r|
Show InChI InChI=1S/C26H28N8O/c1-17(2)9-11-34-24-23(20(12-27)25(34)32-10-5-7-19(28)14-32)30-16-33(26(24)35)15-22-29-13-18-6-3-4-8-21(18)31-22/h3-4,6,8-9,13,16,19H,5,7,10-11,14-15,28H2,1-2H3/t19-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system


Bioorg Med Chem Lett 22: 1464-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.054
BindingDB Entry DOI: 10.7270/Q2SF2WN8
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM18012
PNG
(trans,trans-4-arylpiperidine-based compound, 1)
Show SMILES COC[C@@H](O)CO[C@@H]1CNC[C@H](OCc2cc(OC)c3ccccc3c2)[C@H]1c1ccc(OCCCOCc2ccccc2OC)cc1 |r|
Show InChI InChI=1S/C38H47NO8/c1-41-25-31(40)26-47-37-22-39-21-36(46-23-27-19-29-9-4-6-11-33(29)35(20-27)43-3)38(37)28-13-15-32(16-14-28)45-18-8-17-44-24-30-10-5-7-12-34(30)42-2/h4-7,9-16,19-20,31,36-40H,8,17-18,21-26H2,1-3H3/t31-,36+,37-,38-/m1/s1
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n/an/a 8.90n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of plasma renin (unknown origin)


J Med Chem 56: 2196-206 (2013)


Article DOI: 10.1021/jm301706j
BindingDB Entry DOI: 10.7270/Q25X2B8Z
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50364153
PNG
(CHEMBL1951435)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-n1c(-[#7]-2-[#6]-[#6]-[#6]-[#6@H](-[#7])-[#6]-2)c(C#N)c2ncn(-[#6])c(=O)c12 |r|
Show InChI InChI=1S/C18H24N6O/c1-12(2)6-8-24-16-15(21-11-22(3)18(16)25)14(9-19)17(24)23-7-4-5-13(20)10-23/h6,11,13H,4-5,7-8,10,20H2,1-3H3/t13-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system


Bioorg Med Chem Lett 22: 1464-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.054
BindingDB Entry DOI: 10.7270/Q2SF2WN8
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50364148
PNG
(CHEMBL1951439)
Show SMILES CC#CCn1c(N2CCCNCC2)c(C#N)c2ncn(Cc3nc(C)c4ccccc4n3)c(=O)c12
Show InChI InChI=1S/C26H26N8O/c1-3-4-13-34-24-23(20(15-27)25(34)32-12-7-10-28-11-14-32)29-17-33(26(24)35)16-22-30-18(2)19-8-5-6-9-21(19)31-22/h5-6,8-9,17,28H,7,10-14,16H2,1-2H3
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n/an/a 9n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system


Bioorg Med Chem Lett 22: 1464-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.054
BindingDB Entry DOI: 10.7270/Q2SF2WN8
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50364174
PNG
(CHEMBL1951601)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-n1c(-[#7]-2-[#6]-[#6]-[#6]-[#6@H](-[#7])-[#6]-2)c(C#N)c2n(-[#6])c(=O)n(-[#6]-c3cnc4ccccc4n3)c(=O)c12 |r|
Show InChI InChI=1S/C27H30N8O2/c1-17(2)10-12-34-24-23(20(13-28)25(34)33-11-6-7-18(29)15-33)32(3)27(37)35(26(24)36)16-19-14-30-21-8-4-5-9-22(21)31-19/h4-5,8-10,14,18H,6-7,11-12,15-16,29H2,1-3H3/t18-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system


Bioorg Med Chem Lett 22: 1464-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.054
BindingDB Entry DOI: 10.7270/Q2SF2WN8
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50364182
PNG
(CHEMBL1951610)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-n1c(-[#7]-2-[#6]-[#6]-[#6]-[#7]-[#6]-[#6]-2)c(C#N)c2n(-[#6])c(=O)n(-[#6]-c3cn4ccccc4n3)c(=O)c12
Show InChI InChI=1S/C26H30N8O2/c1-18(2)8-13-33-23-22(20(15-27)24(33)31-12-6-9-28-10-14-31)30(3)26(36)34(25(23)35)17-19-16-32-11-5-4-7-21(32)29-19/h4-5,7-8,11,16,28H,6,9-10,12-14,17H2,1-3H3
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n/an/a 10n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system


Bioorg Med Chem Lett 22: 1464-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.054
BindingDB Entry DOI: 10.7270/Q2SF2WN8
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50364161
PNG
(CHEMBL1951427)
Show SMILES CC#CCn1c(N2CCC[C@H](N)C2)c(C#N)c2ncn(Cc3ccnc4ccccc34)c(=O)c12 |r|
Show InChI InChI=1S/C26H25N7O/c1-2-3-13-33-24-23(21(14-27)25(33)31-12-6-7-19(28)16-31)30-17-32(26(24)34)15-18-10-11-29-22-9-5-4-8-20(18)22/h4-5,8-11,17,19H,6-7,12-13,15-16,28H2,1H3/t19-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system


Bioorg Med Chem Lett 22: 1464-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.054
BindingDB Entry DOI: 10.7270/Q2SF2WN8
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50364172
PNG
(CHEMBL1951597)
Show SMILES Cn1c2c(C#N)c(N3CCC[C@H](N)C3)n(Cc3ccccc3)c2c(=O)n(C)c1=O |r|
Show InChI InChI=1S/C21H24N6O2/c1-24-17-16(11-22)19(26-10-6-9-15(23)13-26)27(12-14-7-4-3-5-8-14)18(17)20(28)25(2)21(24)29/h3-5,7-8,15H,6,9-10,12-13,23H2,1-2H3/t15-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system


Bioorg Med Chem Lett 22: 1464-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.054
BindingDB Entry DOI: 10.7270/Q2SF2WN8
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50364145
PNG
(CHEMBL1951420)
Show SMILES [#6]-[#8]-c1cccc(c1)-[#6](=O)-[#6]-n1cnc2c(C#N)c(-[#7]-3-[#6]-[#6]-[#7]-[#6]-[#6]-3)n(-[#6]\[#6]=[#6](\[#6])-[#6])c2c1=O
Show InChI InChI=1S/C25H28N6O3/c1-17(2)7-10-31-23-22(20(14-26)24(31)29-11-8-27-9-12-29)28-16-30(25(23)33)15-21(32)18-5-4-6-19(13-18)34-3/h4-7,13,16,27H,8-12,15H2,1-3H3
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n/an/a 10n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system


Bioorg Med Chem Lett 22: 1464-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.054
BindingDB Entry DOI: 10.7270/Q2SF2WN8
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50364162
PNG
(CHEMBL1951426)
Show SMILES COc1cccc(c1)C(=O)Cn1cnc2c(C#N)c(N3CCC[C@H](N)C3)n(CC#CC)c2c1=O |r|
Show InChI InChI=1S/C25H26N6O3/c1-3-4-11-31-23-22(20(13-26)24(31)29-10-6-8-18(27)14-29)28-16-30(25(23)33)15-21(32)17-7-5-9-19(12-17)34-2/h5,7,9,12,16,18H,6,8,10-11,14-15,27H2,1-2H3/t18-/m0/s1
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n/an/a 15n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system


Bioorg Med Chem Lett 22: 1464-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.054
BindingDB Entry DOI: 10.7270/Q2SF2WN8
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50364164
PNG
(CHEMBL1951424)
Show SMILES N[C@H]1CCCN(C1)c1c(C#N)c2ncn(Cc3ccnc4ccccc34)c(=O)c2n1Cc1ccccc1 |r|
Show InChI InChI=1S/C29H27N7O/c30-15-24-26-27(29(37)35(19-33-26)17-21-12-13-32-25-11-5-4-10-23(21)25)36(16-20-7-2-1-3-8-20)28(24)34-14-6-9-22(31)18-34/h1-5,7-8,10-13,19,22H,6,9,14,16-18,31H2/t22-/m0/s1
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n/an/a 17n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system


Bioorg Med Chem Lett 22: 1464-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.054
BindingDB Entry DOI: 10.7270/Q2SF2WN8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Complement factor D (FD) catalytic domain (Human fD)


(Homo sapiens (Human))
BDBM171272
PNG
(1-(2-((1R,3S,5R)-3-(((R)-1-(3-Chloro-2-fluoropheny...)
Show SMILES C[C@@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(N)=O)c2ccncc12)c1cccc(Cl)c1F |r|
Show InChI InChI=1/C23H22ClFN6O3/c1-11(13-3-2-4-15(24)20(13)25)28-23(34)17-8-12-7-16(12)31(17)19(32)10-30-18-9-27-6-5-14(18)21(29-30)22(26)33/h2-6,9,11-12,16-17H,7-8,10H2,1H3,(H2,26,33)(H,28,34)/t11-,12-,16-,17+/s2
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n/an/a 17n/an/an/an/a7.525



Novartis Pharma AG



Assay Description
Briefly, recombinant human or murine FD catalytic domain (10 nM concentration) were incubated with compound at various concentrations for 1 h at room...


Nat Chem Biol 12: 1105-1110 (2016)


Article DOI: 10.1038/nchembio.2208
BindingDB Entry DOI: 10.7270/Q2KD1WR1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50364178
PNG
(CHEMBL1951605)
Show SMILES CC#CCn1c(N2CCC[C@@H](N)C2)c(C#N)c2n(C)c(=O)n(Cc3nc(C)c4ccccc4n3)c(=O)c12 |r|
Show InChI InChI=1S/C27H28N8O2/c1-4-5-13-34-24-23(20(14-28)25(34)33-12-8-9-18(29)15-33)32(3)27(37)35(26(24)36)16-22-30-17(2)19-10-6-7-11-21(19)31-22/h6-7,10-11,18H,8-9,12-13,15-16,29H2,1-3H3/t18-/m1/s1
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n/an/a 20n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system


Bioorg Med Chem Lett 22: 1464-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.054
BindingDB Entry DOI: 10.7270/Q2SF2WN8
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50364146
PNG
(CHEMBL1951421)
Show SMILES Cn1cnc2c(C#N)c(N3CCC[C@H](N)C3)n(Cc3ccccc3)c2c1=O |r|
Show InChI InChI=1S/C20H22N6O/c1-24-13-23-17-16(10-21)19(25-9-5-8-15(22)12-25)26(18(17)20(24)27)11-14-6-3-2-4-7-14/h2-4,6-7,13,15H,5,8-9,11-12,22H2,1H3/t15-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system


Bioorg Med Chem Lett 22: 1464-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.054
BindingDB Entry DOI: 10.7270/Q2SF2WN8
More data for this
Ligand-Target Pair
Complement factor D (FD) catalytic domain (Human fD)


(Homo sapiens (Human))
BDBM171350
PNG
(1-(2-((1R,3S,5R)-3-((6-Bromopyridin-2-yl)carbamoyl...)
Show SMILES NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccccc12
Show InChI InChI=1S/C21H19BrN6O3/c22-16-6-3-7-17(24-16)25-21(31)15-9-11-8-14(11)28(15)18(29)10-27-13-5-2-1-4-12(13)19(26-27)20(23)30/h1-7,11,14-15H,8-10H2,(H2,23,30)(H,24,25,31)/t11-,14-,15+/m1/s1
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n/an/a 20n/an/an/an/a7.44



Novartis Pharma AG



Assay Description
Recombinant human FD (10 nM concentration) was incubated with compound at various concentrations for 1 h at room temperature in 0.1 M PBS (pH 7.4) ...


Nat Chem Biol 12: 1105-1110 (2016)


Article DOI: 10.1038/nchembio.2208
BindingDB Entry DOI: 10.7270/Q2KD1WR1
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50364144
PNG
(CHEMBL1951419)
Show SMILES COc1cccc(c1)C(=O)Cn1cnc2c(C#N)c(N3CCNCC3)n(CC#CC)c2c1=O
Show InChI InChI=1S/C24H24N6O3/c1-3-4-10-30-22-21(19(14-25)23(30)28-11-8-26-9-12-28)27-16-29(24(22)32)15-20(31)17-6-5-7-18(13-17)33-2/h5-7,13,16,26H,8-12,15H2,1-2H3
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n/an/a 23n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system


Bioorg Med Chem Lett 22: 1464-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.054
BindingDB Entry DOI: 10.7270/Q2SF2WN8
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50364166
PNG
(CHEMBL1951422)
Show SMILES COc1cccc(c1)C(=O)Cn1cnc2c(C#N)c(N3CCC[C@@H](N)C3)n(Cc3ccccc3)c2c1=O |r|
Show InChI InChI=1S/C28H28N6O3/c1-37-22-11-5-9-20(13-22)24(35)17-33-18-31-25-23(14-29)27(32-12-6-10-21(30)16-32)34(26(25)28(33)36)15-19-7-3-2-4-8-19/h2-5,7-9,11,13,18,21H,6,10,12,15-17,30H2,1H3/t21-/m1/s1
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n/an/a 25n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system


Bioorg Med Chem Lett 22: 1464-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.054
BindingDB Entry DOI: 10.7270/Q2SF2WN8
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50427040
PNG
(CHEMBL2322207)
Show SMILES COCCCCC1(CNC(=O)[C@@H]2CNC[C@@H](C2)NS(=O)(=O)c2ccc(C)cc2)c2ccccc2Oc2ccccc12 |r|
Show InChI InChI=1S/C32H39N3O5S/c1-23-13-15-26(16-14-23)41(37,38)35-25-19-24(20-33-21-25)31(36)34-22-32(17-7-8-18-39-2)27-9-3-5-11-29(27)40-30-12-6-4-10-28(30)32/h3-6,9-16,24-25,33,35H,7-8,17-22H2,1-2H3,(H,34,36)/t24-,25+/m0/s1
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n/an/a 25n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin


J Med Chem 56: 2196-206 (2013)


Article DOI: 10.1021/jm301706j
BindingDB Entry DOI: 10.7270/Q25X2B8Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50364175
PNG
(CHEMBL1951602)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-n1c(-[#7]-2-[#6]-[#6]-[#6]-[#6@H](-[#7])-[#6]-2)c(C#N)c2n(-[#6])c(=O)n(-[#6]-c3ncccc3C#N)c(=O)c12 |r|
Show InChI InChI=1S/C25H28N8O2/c1-16(2)8-11-32-22-21(19(13-27)23(32)31-10-5-7-18(28)14-31)30(3)25(35)33(24(22)34)15-20-17(12-26)6-4-9-29-20/h4,6,8-9,18H,5,7,10-11,14-15,28H2,1-3H3/t18-/m0/s1
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n/an/a 25n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system


Bioorg Med Chem Lett 22: 1464-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.054
BindingDB Entry DOI: 10.7270/Q2SF2WN8
More data for this
Ligand-Target Pair
Complement factor D (FD) catalytic domain (Human fD)


(Homo sapiens (Human))
BDBM171272
PNG
(1-(2-((1R,3S,5R)-3-(((R)-1-(3-Chloro-2-fluoropheny...)
Show SMILES C[C@@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(N)=O)c2ccncc12)c1cccc(Cl)c1F |r|
Show InChI InChI=1/C23H22ClFN6O3/c1-11(13-3-2-4-15(24)20(13)25)28-23(34)17-8-12-7-16(12)31(17)19(32)10-30-18-9-27-6-5-14(18)21(29-30)22(26)33/h2-6,9,11-12,16-17H,7-8,10H2,1H3,(H2,26,33)(H,28,34)/t11-,12-,16-,17+/s2
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n/an/a 30n/an/an/an/a7.44



Novartis Pharma AG



Assay Description
Recombinant human FD (10 nM concentration) was incubated with compound at various concentrations for 1 h at room temperature in 0.1 M PBS (pH 7.4) ...


Nat Chem Biol 12: 1105-1110 (2016)


Article DOI: 10.1038/nchembio.2208
BindingDB Entry DOI: 10.7270/Q2KD1WR1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50364149
PNG
(CHEMBL1951440)
Show SMILES CC#CCn1c(N2CCCNCC2)c(C#N)c2ncn(Cc3ncc4ccccc4n3)c(=O)c12
Show InChI InChI=1S/C25H24N8O/c1-2-3-12-33-23-22(19(14-26)24(33)31-11-6-9-27-10-13-31)29-17-32(25(23)34)16-21-28-15-18-7-4-5-8-20(18)30-21/h4-5,7-8,15,17,27H,6,9-13,16H2,1H3
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n/an/a 45n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal step-tagged DPP4 expressed using baculovirus system


Bioorg Med Chem Lett 22: 1464-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.054
BindingDB Entry DOI: 10.7270/Q2SF2WN8
More data for this
Ligand-Target Pair
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