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Compile Data Set for Download or QSAR

Found 300 hits with Last Name = 'leuthner' 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
Cathepsin D


(Homo sapiens (Human))
BDBM50080960
PNG
(2-Bromo-N-[(1S,2S)-3-{[2-(2,4-dichloro-phenyl)-eth...)
Show SMILES COc1cc(Br)c(cc1OC)C(=O)N[C@@H](Cc1cccc(Oc2ccccc2)c1)[C@@H](O)CN(CCc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C44H40BrCl2N3O8/c1-56-39-24-34(35(45)25-40(39)57-2)42(53)48-37(22-27-9-8-12-31(21-27)58-30-10-4-3-5-11-30)38(51)26-49(19-17-28-15-16-29(46)23-36(28)47)41(52)18-20-50-43(54)32-13-6-7-14-33(32)44(50)55/h3-16,21,23-25,37-38,51H,17-20,22,26H2,1-2H3,(H,48,53)/t37-,38-/m0/s1
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0.700n/an/an/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D (unknown origin)


Bioorg Med Chem Lett 24: 4141-50 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.054
BindingDB Entry DOI: 10.7270/Q2W95BV1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin D


(Homo sapiens (Human))
BDBM912
PNG
((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C)[C@@H](O)CC(O)=O |r|
Show InChI InChI=1S/C34H63N5O9/c1-17(2)12-23(37-33(47)31(21(9)10)39-34(48)30(20(7)8)38-27(42)14-19(5)6)25(40)15-28(43)35-22(11)32(46)36-24(13-18(3)4)26(41)16-29(44)45/h17-26,30-31,40-41H,12-16H2,1-11H3,(H,35,43)(H,36,46)(H,37,47)(H,38,42)(H,39,48)(H,44,45)/t22-,23-,24-,25-,26-,30-,31-/m0/s1
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n/an/a<1n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D (unknown origin)


Bioorg Med Chem Lett 24: 4141-50 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.054
BindingDB Entry DOI: 10.7270/Q2W95BV1
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM232262
PNG
(US9345742, 20)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](N)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC |r|
Show InChI InChI=1/C42H64N6O8/c1-11-27(6)36(39(52)48-35(26(4)5)40(53)55-10)46-33(49)24-30(43)31(22-28-18-14-12-15-19-28)44-38(51)34(25(2)3)47-37(50)32(23-29-20-16-13-17-21-29)45-41(54)56-42(7,8)9/h12-21,25-27,30-32,34-36H,11,22-24,43H2,1-10H3,(H,44,51)(H,45,54)(H,46,49)(H,47,50)(H,48,52)/t27-,30-,31-,32-,34-,35-,36-/s2
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n/an/a 1n/an/an/an/a5.525



MERCK PATENT GMBH

US Patent


Assay Description
In order to identify modulators of cathepsin D activity, a continuous enzymatic test was carried out with a synthetic peptide which carries a fluores...


US Patent US9345742 (2016)


BindingDB Entry DOI: 10.7270/Q25Q4TZD
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM232279
PNG
(US9345742, 37)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](N)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)Cc1cccc(OC(F)(F)F)c1)[C@@H](C)CC)C(=O)N[C@@H](C(C)C)C(O)=O |r|
Show InChI InChI=1/C37H52F3N5O7/c1-7-22(5)32(43-29(46)19-25-15-12-16-26(17-25)52-37(38,39)40)34(48)42-28(18-24-13-10-9-11-14-24)27(41)20-30(47)44-33(23(6)8-2)35(49)45-31(21(3)4)36(50)51/h9-17,21-23,27-28,31-33H,7-8,18-20,41H2,1-6H3,(H,42,48)(H,43,46)(H,44,47)(H,45,49)(H,50,51)/t22-,23-,27-,28-,31-,32-,33-/s2
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n/an/a 3.20n/an/an/an/a5.525



MERCK PATENT GMBH

US Patent


Assay Description
In order to identify modulators of cathepsin D activity, a continuous enzymatic test was carried out with a synthetic peptide which carries a fluores...


US Patent US9345742 (2016)


BindingDB Entry DOI: 10.7270/Q25Q4TZD
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM232284
PNG
(US9345742, 42)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](N)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)C)C(C)C)C(=O)N[C@H](CO)C(C)C |r|
Show InChI InChI=1/C41H64N6O6/c1-9-28(8)38(41(53)45-34(24-48)26(4)5)46-36(50)23-31(42)32(21-29-16-12-10-13-17-29)44-40(52)37(27(6)7)47-39(51)33(43-35(49)20-25(2)3)22-30-18-14-11-15-19-30/h10-19,25-28,31-34,37-38,48H,9,20-24,42H2,1-8H3,(H,43,49)(H,44,52)(H,45,53)(H,46,50)(H,47,51)/t28-,31-,32-,33-,34+,37-,38-/s2
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n/an/a 3.60n/an/an/an/a5.525



MERCK PATENT GMBH

US Patent


Assay Description
In order to identify modulators of cathepsin D activity, a continuous enzymatic test was carried out with a synthetic peptide which carries a fluores...


US Patent US9345742 (2016)


BindingDB Entry DOI: 10.7270/Q25Q4TZD
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM232270
PNG
(US9345742, 28)
Show SMILES COC(=O)[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)C[C@H](N)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CC(C)C)C(C)C)C(C)C |r|
Show InChI InChI=1/C46H66N6O7/c1-27(2)22-37(48-39(53)23-28(3)4)43(55)51-41(29(5)6)45(57)50-36(24-31-16-11-10-12-17-31)35(47)26-40(54)49-38(44(56)52-42(30(7)8)46(58)59-9)25-33-20-15-19-32-18-13-14-21-34(32)33/h10-21,27-30,35-38,41-42H,22-26,47H2,1-9H3,(H,48,53)(H,49,54)(H,50,57)(H,51,55)(H,52,56)/t35-,36-,37-,38-,41-,42-/s2
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n/an/a 3.70n/an/an/an/a5.525



MERCK PATENT GMBH

US Patent


Assay Description
In order to identify modulators of cathepsin D activity, a continuous enzymatic test was carried out with a synthetic peptide which carries a fluores...


US Patent US9345742 (2016)


BindingDB Entry DOI: 10.7270/Q25Q4TZD
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM232261
PNG
(US9345742, 19)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](N)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)C)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC |r|
Show InChI InChI=1/C42H64N6O7/c1-10-28(8)38(41(53)48-37(27(6)7)42(54)55-9)46-35(50)24-31(43)32(22-29-17-13-11-14-18-29)45-40(52)36(26(4)5)47-39(51)33(44-34(49)21-25(2)3)23-30-19-15-12-16-20-30/h11-20,25-28,31-33,36-38H,10,21-24,43H2,1-9H3,(H,44,49)(H,45,52)(H,46,50)(H,47,51)(H,48,53)/t28-,31-,32-,33-,36-,37-,38-/s2
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n/an/a 3.90n/an/an/an/a5.525



MERCK PATENT GMBH

US Patent


Assay Description
In order to identify modulators of cathepsin D activity, a continuous enzymatic test was carried out with a synthetic peptide which carries a fluores...


US Patent US9345742 (2016)


BindingDB Entry DOI: 10.7270/Q25Q4TZD
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM232275
PNG
(US9345742, 33)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](N)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)C)C(C)C)C(=O)N[C@@H](C(C)C)C(O)=O |r|
Show InChI InChI=1/C41H62N6O7/c1-9-27(8)37(40(52)47-36(26(6)7)41(53)54)45-34(49)23-30(42)31(21-28-16-12-10-13-17-28)44-39(51)35(25(4)5)46-38(50)32(43-33(48)20-24(2)3)22-29-18-14-11-15-19-29/h10-19,24-27,30-32,35-37H,9,20-23,42H2,1-8H3,(H,43,48)(H,44,51)(H,45,49)(H,46,50)(H,47,52)(H,53,54)/t27-,30-,31-,32-,35-,36-,37-/s2
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n/an/a 4.10n/an/an/an/a5.525



MERCK PATENT GMBH

US Patent


Assay Description
In order to identify modulators of cathepsin D activity, a continuous enzymatic test was carried out with a synthetic peptide which carries a fluores...


US Patent US9345742 (2016)


BindingDB Entry DOI: 10.7270/Q25Q4TZD
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM232252
PNG
(US9345742, 10)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](N)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CC(C)C)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC |r|
Show InChI InChI=1/C39H66N6O7/c1-12-26(10)35(38(50)45-34(25(8)9)39(51)52-11)43-32(47)21-28(40)29(20-27-16-14-13-15-17-27)42-37(49)33(24(6)7)44-36(48)30(18-22(2)3)41-31(46)19-23(4)5/h13-17,22-26,28-30,33-35H,12,18-21,40H2,1-11H3,(H,41,46)(H,42,49)(H,43,47)(H,44,48)(H,45,50)/t26-,28-,29-,30-,33-,34-,35-/s2
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n/an/a 5.10n/an/an/an/a5.525



MERCK PATENT GMBH

US Patent


Assay Description
In order to identify modulators of cathepsin D activity, a continuous enzymatic test was carried out with a synthetic peptide which carries a fluores...


US Patent US9345742 (2016)


BindingDB Entry DOI: 10.7270/Q25Q4TZD
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM232257
PNG
(US9345742, 15)
Show SMILES COC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H](N)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CC(C)C)C(C)C)C(C)C |r|
Show InChI InChI=1/C42H64N6O7/c1-25(2)20-33(44-35(49)21-26(3)4)39(51)47-37(27(5)6)41(53)46-32(22-29-16-12-10-13-17-29)31(43)24-36(50)45-34(23-30-18-14-11-15-19-30)40(52)48-38(28(7)8)42(54)55-9/h10-19,25-28,31-34,37-38H,20-24,43H2,1-9H3,(H,44,49)(H,45,50)(H,46,53)(H,47,51)(H,48,52)/t31-,32-,33-,34-,37-,38-/s2
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n/an/a 5.70n/an/an/an/a5.525



MERCK PATENT GMBH

US Patent


Assay Description
In order to identify modulators of cathepsin D activity, a continuous enzymatic test was carried out with a synthetic peptide which carries a fluores...


US Patent US9345742 (2016)


BindingDB Entry DOI: 10.7270/Q25Q4TZD
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM232276
PNG
(US9345742, 34)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](N)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CC(C)C)C(C)C)C(=O)N[C@H](CO)C(C)C |r|
Show InChI InChI=1/C38H66N6O6/c1-11-26(10)35(38(50)42-31(21-45)24(6)7)43-33(47)20-28(39)29(19-27-15-13-12-14-16-27)41-37(49)34(25(8)9)44-36(48)30(17-22(2)3)40-32(46)18-23(4)5/h12-16,22-26,28-31,34-35,45H,11,17-21,39H2,1-10H3,(H,40,46)(H,41,49)(H,42,50)(H,43,47)(H,44,48)/t26-,28-,29-,30-,31+,34-,35-/s2
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n/an/a 6.20n/an/an/an/a5.525



MERCK PATENT GMBH

US Patent


Assay Description
In order to identify modulators of cathepsin D activity, a continuous enzymatic test was carried out with a synthetic peptide which carries a fluores...


US Patent US9345742 (2016)


BindingDB Entry DOI: 10.7270/Q25Q4TZD
More data for this
Ligand-Target Pair
Protein Wnt-3a


(Homo sapiens (Human))
BDBM50073190
PNG
(CHEMBL3408213)
Show SMILES Cn1cc(cn1)-c1ccc(cc1)-c1cncc(Cl)c1N1CCC2(CCNC2=O)CC1
Show InChI InChI=1S/C23H24ClN5O/c1-28-15-18(12-27-28)16-2-4-17(5-3-16)19-13-25-14-20(24)21(19)29-10-7-23(8-11-29)6-9-26-22(23)30/h2-5,12-15H,6-11H2,1H3,(H,26,30)
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n/an/a 7n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of ligand-induced WNT3A signaling in human PA-1 cells harboring TCF preincubated for 6 hrs before ligand addition measured after 24 hrs by...


J Med Chem 58: 1717-35 (2015)


Article DOI: 10.1021/jm501436m
BindingDB Entry DOI: 10.7270/Q2H70HJ2
More data for this
Ligand-Target Pair
Cathepsin E


(Homo sapiens (Human))
BDBM912
PNG
((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C)[C@@H](O)CC(O)=O |r|
Show InChI InChI=1S/C34H63N5O9/c1-17(2)12-23(37-33(47)31(21(9)10)39-34(48)30(20(7)8)38-27(42)14-19(5)6)25(40)15-28(43)35-22(11)32(46)36-24(13-18(3)4)26(41)16-29(44)45/h17-26,30-31,40-41H,12-16H2,1-11H3,(H,35,43)(H,36,46)(H,37,47)(H,38,42)(H,39,48)(H,44,45)/t22-,23-,24-,25-,26-,30-,31-/m0/s1
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n/an/a<7.5n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of cathepsin E (unknown origin)


Bioorg Med Chem Lett 24: 4141-50 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.054
BindingDB Entry DOI: 10.7270/Q2W95BV1
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50055925
PNG
(CHEMBL3321939 | US9884814, Compound 99)
Show SMILES COc1cc(CNC(=O)[C@@H](CC2CCCCC2)NC(=N)NC(=O)Cc2cc(OC)c(OC)cc2Br)ccc1F |r|
Show InChI InChI=1/C28H36BrFN4O5/c1-37-23-12-18(9-10-21(23)30)16-32-27(36)22(11-17-7-5-4-6-8-17)33-28(31)34-26(35)14-19-13-24(38-2)25(39-3)15-20(19)29/h9-10,12-13,15,17,22H,4-8,11,14,16H2,1-3H3,(H,32,36)(H3,31,33,34,35)/t22-/s2
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n/an/a 8.60n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin D using MCA-labeled GKPILFFRLK(Dnp)-D-R-NH2 peptide by fluorescence-based assay


Bioorg Med Chem Lett 24: 4141-50 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.054
BindingDB Entry DOI: 10.7270/Q2W95BV1
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM232281
PNG
(US9345742, 39)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](N)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CC(C)C)C(C)C)C(=O)NC(CC)CC |r|
Show InChI InChI=1/C38H66N6O5/c1-11-26(10)35(38(49)40-28(12-2)13-3)43-33(46)22-29(39)30(21-27-17-15-14-16-18-27)42-37(48)34(25(8)9)44-36(47)31(19-23(4)5)41-32(45)20-24(6)7/h14-18,23-26,28-31,34-35H,11-13,19-22,39H2,1-10H3,(H,40,49)(H,41,45)(H,42,48)(H,43,46)(H,44,47)/t26-,29-,30-,31-,34-,35-/s2
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n/an/a 9.90n/an/an/an/a5.525



MERCK PATENT GMBH

US Patent


Assay Description
In order to identify modulators of cathepsin D activity, a continuous enzymatic test was carried out with a synthetic peptide which carries a fluores...


US Patent US9345742 (2016)


BindingDB Entry DOI: 10.7270/Q25Q4TZD
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM232274
PNG
(US9345742, 32)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](N)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)Cc1cccc(OC(F)(F)F)c1)C(C)C)C(=O)N[C@@H](C(C)C)C(O)=O |r|
Show InChI InChI=1/C36H50F3N5O7/c1-7-22(6)32(34(48)44-31(21(4)5)35(49)50)43-29(46)19-26(40)27(17-23-12-9-8-10-13-23)41-33(47)30(20(2)3)42-28(45)18-24-14-11-15-25(16-24)51-36(37,38)39/h8-16,20-22,26-27,30-32H,7,17-19,40H2,1-6H3,(H,41,47)(H,42,45)(H,43,46)(H,44,48)(H,49,50)/t22-,26-,27-,30-,31-,32-/s2
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n/an/a 12n/an/an/an/a5.525



MERCK PATENT GMBH

US Patent


Assay Description
In order to identify modulators of cathepsin D activity, a continuous enzymatic test was carried out with a synthetic peptide which carries a fluores...


US Patent US9345742 (2016)


BindingDB Entry DOI: 10.7270/Q25Q4TZD
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM232249
PNG
(US9345742, 7)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](N)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)Cc1cccc(OC(F)(F)F)c1)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC |r|
Show InChI InChI=1/C37H52F3N5O7/c1-8-23(6)33(35(49)45-32(22(4)5)36(50)51-7)44-30(47)20-27(41)28(18-24-13-10-9-11-14-24)42-34(48)31(21(2)3)43-29(46)19-25-15-12-16-26(17-25)52-37(38,39)40/h9-17,21-23,27-28,31-33H,8,18-20,41H2,1-7H3,(H,42,48)(H,43,46)(H,44,47)(H,45,49)/t23-,27-,28-,31-,32-,33-/s2
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n/an/a 18n/an/an/an/a5.525



MERCK PATENT GMBH

US Patent


Assay Description
In order to identify modulators of cathepsin D activity, a continuous enzymatic test was carried out with a synthetic peptide which carries a fluores...


US Patent US9345742 (2016)


BindingDB Entry DOI: 10.7270/Q25Q4TZD
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50055892
PNG
(CHEMBL3321931 | US9884814, Compound 44)
Show SMILES COc1cc(CNC(=O)[C@@H](CC(C)C)NC(=N)NC(=O)Cc2ccc(OC)c(OC)c2)ccc1F |r|
Show InChI InChI=1/C25H33FN4O5/c1-15(2)10-19(24(32)28-14-17-6-8-18(26)21(12-17)34-4)29-25(27)30-23(31)13-16-7-9-20(33-3)22(11-16)35-5/h6-9,11-12,15,19H,10,13-14H2,1-5H3,(H,28,32)(H3,27,29,30,31)/t19-/s2
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n/an/a 24n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin D using MCA-labeled GKPILFFRLK(Dnp)-D-R-NH2 peptide by fluorescence-based assay


Bioorg Med Chem Lett 24: 4141-50 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.054
BindingDB Entry DOI: 10.7270/Q2W95BV1
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM232264
PNG
(US9345742, 22)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](N)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)COc1ccc(Cl)cc1Cl)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC |r|
Show InChI InChI=1/C36H51Cl2N5O7/c1-8-22(6)33(35(47)43-32(21(4)5)36(48)49-7)41-29(44)18-26(39)27(16-23-12-10-9-11-13-23)40-34(46)31(20(2)3)42-30(45)19-50-28-15-14-24(37)17-25(28)38/h9-15,17,20-22,26-27,31-33H,8,16,18-19,39H2,1-7H3,(H,40,46)(H,41,44)(H,42,45)(H,43,47)/t22-,26-,27-,31-,32-,33-/s2
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n/an/a 27n/an/an/an/a5.525



MERCK PATENT GMBH

US Patent


Assay Description
In order to identify modulators of cathepsin D activity, a continuous enzymatic test was carried out with a synthetic peptide which carries a fluores...


US Patent US9345742 (2016)


BindingDB Entry DOI: 10.7270/Q25Q4TZD
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM232278
PNG
(US9345742, 36)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](N)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)Cc1cccc(OC(F)(F)F)c1)C(C)C)C(=O)NCCC(C)C |r|
Show InChI InChI=1/C36H52F3N5O5/c1-7-24(6)33(34(47)41-17-16-22(2)3)44-31(46)21-28(40)29(19-25-12-9-8-10-13-25)42-35(48)32(23(4)5)43-30(45)20-26-14-11-15-27(18-26)49-36(37,38)39/h8-15,18,22-24,28-29,32-33H,7,16-17,19-21,40H2,1-6H3,(H,41,47)(H,42,48)(H,43,45)(H,44,46)/t24-,28-,29-,32-,33-/s2
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n/an/a 28n/an/an/an/a5.525



MERCK PATENT GMBH

US Patent


Assay Description
In order to identify modulators of cathepsin D activity, a continuous enzymatic test was carried out with a synthetic peptide which carries a fluores...


US Patent US9345742 (2016)


BindingDB Entry DOI: 10.7270/Q25Q4TZD
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM232258
PNG
(US9345742, 16)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](N)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC |r|
Show InChI InChI=1/C39H66N6O8/c1-13-25(8)33(36(49)45-32(24(6)7)37(50)52-12)43-30(46)21-27(40)28(20-26-17-15-14-16-18-26)41-35(48)31(23(4)5)44-34(47)29(19-22(2)3)42-38(51)53-39(9,10)11/h14-18,22-25,27-29,31-33H,13,19-21,40H2,1-12H3,(H,41,48)(H,42,51)(H,43,46)(H,44,47)(H,45,49)/t25-,27-,28-,29-,31-,32-,33-/s2
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n/an/a 36n/an/an/an/a5.525



MERCK PATENT GMBH

US Patent


Assay Description
In order to identify modulators of cathepsin D activity, a continuous enzymatic test was carried out with a synthetic peptide which carries a fluores...


US Patent US9345742 (2016)


BindingDB Entry DOI: 10.7270/Q25Q4TZD
More data for this
Ligand-Target Pair
Microtubule-associated protein 2


(Homo sapiens (Human))
BDBM50234032
PNG
(CHEMBL4060668)
Show SMILES C(Oc1cncc2ccccc12)[C@H]1CCCN1c1ccnc2ncnn12 |r|
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n/an/a 38n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL




Bioorg Med Chem Lett 27: 551-556 (2017)


BindingDB Entry DOI: 10.7270/Q2V98BB4
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM232286
PNG
(US9345742, 44)
Show SMILES CC(C)C[C@H](NC(=O)CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](N)CC(=O)N[C@H](COc1ccc(F)cc1F)C(C)C |r|
Show InChI InChI=1/C38H57F2N5O5/c1-22(2)16-31(42-34(46)17-23(3)4)37(48)45-36(25(7)8)38(49)44-30(18-26-12-10-9-11-13-26)29(41)20-35(47)43-32(24(5)6)21-50-33-15-14-27(39)19-28(33)40/h9-15,19,22-25,29-32,36H,16-18,20-21,41H2,1-8H3,(H,42,46)(H,43,47)(H,44,49)(H,45,48)/t29-,30-,31-,32+,36-/s2
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n/an/a 39n/an/an/an/a5.525



MERCK PATENT GMBH

US Patent


Assay Description
In order to identify modulators of cathepsin D activity, a continuous enzymatic test was carried out with a synthetic peptide which carries a fluores...


US Patent US9345742 (2016)


BindingDB Entry DOI: 10.7270/Q25Q4TZD
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM232243
PNG
(US9345742, 1)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](N)[C@H](Cc1ccccc1)NC(=O)[C@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC |r|
Show InChI InChI=1/C38H64N6O8/c1-12-24(7)32(35(48)44-31(23(5)6)36(49)51-11)43-30(45)21-26(39)28(20-25-17-15-14-16-18-25)41-33(46)27(13-2)40-34(47)29(19-22(3)4)42-37(50)52-38(8,9)10/h14-18,22-24,26-29,31-32H,12-13,19-21,39H2,1-11H3,(H,40,47)(H,41,46)(H,42,50)(H,43,45)(H,44,48)/t24-,26-,27-,28-,29-,31-,32-/s2
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n/an/a 40n/an/an/an/a5.525



MERCK PATENT GMBH

US Patent


Assay Description
In order to identify modulators of cathepsin D activity, a continuous enzymatic test was carried out with a synthetic peptide which carries a fluores...


US Patent US9345742 (2016)


BindingDB Entry DOI: 10.7270/Q25Q4TZD
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50055931
PNG
(CHEMBL3321933 | US9884814, Compound 272)
Show SMILES COc1ccc(CC(=O)NC(=N)N[C@H](CC2CCCCC2)C(=O)NCc2ccc(cc2)-c2nnn[nH]2)cc1OC |r|
Show InChI InChI=1/C28H36N8O4/c1-39-23-13-10-20(15-24(23)40-2)16-25(37)32-28(29)31-22(14-18-6-4-3-5-7-18)27(38)30-17-19-8-11-21(12-9-19)26-33-35-36-34-26/h8-13,15,18,22H,3-7,14,16-17H2,1-2H3,(H,30,38)(H3,29,31,32,37)(H,33,34,35,36)/t22-/s2
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n/an/a 44n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin D using MCA-labeled GKPILFFRLK(Dnp)-D-R-NH2 peptide by fluorescence-based assay


Bioorg Med Chem Lett 24: 4141-50 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.054
BindingDB Entry DOI: 10.7270/Q2W95BV1
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM232269
PNG
(US9345742, 27)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](N)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CC(C)C)C(C)C)C(=O)Nc1ccn(C)n1 |r|
Show InChI InChI=1/C37H60N8O5/c1-10-25(8)34(37(50)41-30-16-17-45(9)44-30)42-32(47)21-27(38)28(20-26-14-12-11-13-15-26)40-36(49)33(24(6)7)43-35(48)29(18-22(2)3)39-31(46)19-23(4)5/h11-17,22-25,27-29,33-34H,10,18-21,38H2,1-9H3,(H,39,46)(H,40,49)(H,42,47)(H,43,48)(H,41,44,50)/t25-,27-,28-,29-,33-,34-/s2
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n/an/a 46n/an/an/an/a5.525



MERCK PATENT GMBH

US Patent


Assay Description
In order to identify modulators of cathepsin D activity, a continuous enzymatic test was carried out with a synthetic peptide which carries a fluores...


US Patent US9345742 (2016)


BindingDB Entry DOI: 10.7270/Q25Q4TZD
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM232255
PNG
(US9345742, 13)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](N)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CC(C)C)C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)OC |r|
Show InChI InChI=1/C40H68N6O7/c1-12-26(9)35(39(51)46-36(27(10)13-2)40(52)53-11)44-33(48)22-29(41)30(21-28-17-15-14-16-18-28)43-38(50)34(25(7)8)45-37(49)31(19-23(3)4)42-32(47)20-24(5)6/h14-18,23-27,29-31,34-36H,12-13,19-22,41H2,1-11H3,(H,42,47)(H,43,50)(H,44,48)(H,45,49)(H,46,51)/t26-,27-,29-,30-,31-,34-,35-,36-/s2
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n/an/a 47n/an/an/an/a5.525



MERCK PATENT GMBH

US Patent


Assay Description
In order to identify modulators of cathepsin D activity, a continuous enzymatic test was carried out with a synthetic peptide which carries a fluores...


US Patent US9345742 (2016)


BindingDB Entry DOI: 10.7270/Q25Q4TZD
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM232265
PNG
(US9345742, 23)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](N)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CC(C)C)C(C)C)C(=O)N[C@@H](C(C)C)C(O)=O |r|
Show InChI InChI=1/C38H64N6O7/c1-11-25(10)34(37(49)44-33(24(8)9)38(50)51)42-31(46)20-27(39)28(19-26-15-13-12-14-16-26)41-36(48)32(23(6)7)43-35(47)29(17-21(2)3)40-30(45)18-22(4)5/h12-16,21-25,27-29,32-34H,11,17-20,39H2,1-10H3,(H,40,45)(H,41,48)(H,42,46)(H,43,47)(H,44,49)(H,50,51)/t25-,27-,28-,29-,32-,33-,34-/s2
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n/an/a 50n/an/an/an/a5.525



MERCK PATENT GMBH

US Patent


Assay Description
In order to identify modulators of cathepsin D activity, a continuous enzymatic test was carried out with a synthetic peptide which carries a fluores...


US Patent US9345742 (2016)


BindingDB Entry DOI: 10.7270/Q25Q4TZD
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50055908
PNG
(CHEMBL3321925 | US9884814, Compound 141)
Show SMILES COc1ccc(CNC(=O)[C@@H](Cc2ccccc2)NC(=N)NC(=O)Cc2ccc(OC)c(OC)c2)cc1OC |r|
Show InChI InChI=1/C29H34N4O6/c1-36-23-12-10-20(15-25(23)38-3)17-27(34)33-29(30)32-22(14-19-8-6-5-7-9-19)28(35)31-18-21-11-13-24(37-2)26(16-21)39-4/h5-13,15-16,22H,14,17-18H2,1-4H3,(H,31,35)(H3,30,32,33,34)/t22-/s2
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n/an/a 58n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin D using MCA-labeled GKPILFFRLK(Dnp)-D-R-NH2 peptide by fluorescence-based assay


Bioorg Med Chem Lett 24: 4141-50 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.054
BindingDB Entry DOI: 10.7270/Q2W95BV1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin D


(Homo sapiens (Human))
BDBM50055934
PNG
(CHEMBL3321927 | US9884814, Compound 51)
Show SMILES COc1ccc(CNC(=O)[C@@H](CC(C)C)NC(=N)NC(=O)Cc2ccc(OC)c(OC)c2)cc1OC |r|
Show InChI InChI=1/C26H36N4O6/c1-16(2)11-19(25(32)28-15-18-8-10-21(34-4)23(13-18)36-6)29-26(27)30-24(31)14-17-7-9-20(33-3)22(12-17)35-5/h7-10,12-13,16,19H,11,14-15H2,1-6H3,(H,28,32)(H3,27,29,30,31)/t19-/s2
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n/an/a 67n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin D using MCA-labeled GKPILFFRLK(Dnp)-D-R-NH2 peptide by fluorescence-based assay


Bioorg Med Chem Lett 24: 4141-50 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.054
BindingDB Entry DOI: 10.7270/Q2W95BV1
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM232251
PNG
(US9345742, 9)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](N)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)Cc1cccc(NS(C)(=O)=O)c1)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC |r|
Show InChI InChI=1/C37H56N6O8S/c1-9-24(6)34(36(47)42-33(23(4)5)37(48)51-7)41-31(45)21-28(38)29(19-25-14-11-10-12-15-25)39-35(46)32(22(2)3)40-30(44)20-26-16-13-17-27(18-26)43-52(8,49)50/h10-18,22-24,28-29,32-34,43H,9,19-21,38H2,1-8H3,(H,39,46)(H,40,44)(H,41,45)(H,42,47)/t24-,28-,29-,32-,33-,34-/s2
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n/an/a 81n/an/an/an/a5.525



MERCK PATENT GMBH

US Patent


Assay Description
In order to identify modulators of cathepsin D activity, a continuous enzymatic test was carried out with a synthetic peptide which carries a fluores...


US Patent US9345742 (2016)


BindingDB Entry DOI: 10.7270/Q25Q4TZD
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50055930
PNG
(CHEMBL3321934 | US9884814, Compound 276)
Show SMILES COc1ccc(CC(=O)NC(=N)N[C@H](CC2CCCCC2)C(=O)NCc2ccc(-c3nnn[nH]3)c(F)c2)cc1OC |r|
Show InChI InChI=1/C28H35FN8O4/c1-40-23-11-9-18(14-24(23)41-2)15-25(38)33-28(30)32-22(13-17-6-4-3-5-7-17)27(39)31-16-19-8-10-20(21(29)12-19)26-34-36-37-35-26/h8-12,14,17,22H,3-7,13,15-16H2,1-2H3,(H,31,39)(H3,30,32,33,38)(H,34,35,36,37)/t22-/s2
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n/an/a 81n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin D using MCA-labeled GKPILFFRLK(Dnp)-D-R-NH2 peptide by fluorescence-based assay


Bioorg Med Chem Lett 24: 4141-50 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.054
BindingDB Entry DOI: 10.7270/Q2W95BV1
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM232263
PNG
(US9345742, 21)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](N)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC |r|
Show InChI InChI=1/C37H56N6O6/c1-8-24(6)33(36(47)43-32(23(4)5)37(48)49-7)41-30(44)21-27(38)29(20-26-17-13-10-14-18-26)40-35(46)31(22(2)3)42-34(45)28(39)19-25-15-11-9-12-16-25/h9-18,22-24,27-29,31-33H,8,19-21,38-39H2,1-7H3,(H,40,46)(H,41,44)(H,42,45)(H,43,47)/t24-,27-,28-,29-,31-,32-,33-/s2
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n/an/a 81n/an/an/an/a5.525



MERCK PATENT GMBH

US Patent


Assay Description
In order to identify modulators of cathepsin D activity, a continuous enzymatic test was carried out with a synthetic peptide which carries a fluores...


US Patent US9345742 (2016)


BindingDB Entry DOI: 10.7270/Q25Q4TZD
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50080960
PNG
(2-Bromo-N-[(1S,2S)-3-{[2-(2,4-dichloro-phenyl)-eth...)
Show SMILES COc1cc(Br)c(cc1OC)C(=O)N[C@@H](Cc1cccc(Oc2ccccc2)c1)[C@@H](O)CN(CCc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C44H40BrCl2N3O8/c1-56-39-24-34(35(45)25-40(39)57-2)42(53)48-37(22-27-9-8-12-31(21-27)58-30-10-4-3-5-11-30)38(51)26-49(19-17-28-15-16-29(46)23-36(28)47)41(52)18-20-50-43(54)32-13-6-7-14-33(32)44(50)55/h3-16,21,23-25,37-38,51H,17-20,22,26H2,1-2H3,(H,48,53)/t37-,38-/m0/s1
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n/an/a 85n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D (unknown origin)


Bioorg Med Chem Lett 24: 4141-50 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.054
BindingDB Entry DOI: 10.7270/Q2W95BV1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin D


(Homo sapiens (Human))
BDBM50055932
PNG
(CHEMBL3321932 | US9884814, Compound 212)
Show SMILES COc1ccc(CC(=O)NC(=N)N[C@H](CC2CCCCC2)C(=O)NCc2cccc(c2)-c2nnn[nH]2)cc1OC |r|
Show InChI InChI=1/C28H36N8O4/c1-39-23-12-11-19(15-24(23)40-2)16-25(37)32-28(29)31-22(14-18-7-4-3-5-8-18)27(38)30-17-20-9-6-10-21(13-20)26-33-35-36-34-26/h6,9-13,15,18,22H,3-5,7-8,14,16-17H2,1-2H3,(H,30,38)(H3,29,31,32,37)(H,33,34,35,36)/t22-/s2
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n/an/a 92n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin D using MCA-labeled GKPILFFRLK(Dnp)-D-R-NH2 peptide by fluorescence-based assay


Bioorg Med Chem Lett 24: 4141-50 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.054
BindingDB Entry DOI: 10.7270/Q2W95BV1
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM232246
PNG
(US9345742, 4)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](N)[C@H](Cc1ccccc1)NC(=O)[C@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC |r|
Show InChI InChI=1/C38H64N6O7/c1-11-25(9)34(37(49)44-33(24(7)8)38(50)51-10)43-32(46)21-27(39)29(20-26-16-14-13-15-17-26)42-35(47)28(12-2)41-36(48)30(18-22(3)4)40-31(45)19-23(5)6/h13-17,22-25,27-30,33-34H,11-12,18-21,39H2,1-10H3,(H,40,45)(H,41,48)(H,42,47)(H,43,46)(H,44,49)/t25-,27-,28-,29-,30-,33-,34-/s2
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n/an/a 97n/an/an/an/a5.525



MERCK PATENT GMBH

US Patent


Assay Description
In order to identify modulators of cathepsin D activity, a continuous enzymatic test was carried out with a synthetic peptide which carries a fluores...


US Patent US9345742 (2016)


BindingDB Entry DOI: 10.7270/Q25Q4TZD
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50055893
PNG
(CHEMBL3321929)
Show SMILES COc1ccc(CNC(=O)[C@@H](CC2CCCCC2)NC(=N)NC(=O)Cc2ccc(OC)c(OC)c2)cc1F |r|
Show InChI InChI=1/C28H37FN4O5/c1-36-23-11-10-20(13-21(23)29)17-31-27(35)22(14-18-7-5-4-6-8-18)32-28(30)33-26(34)16-19-9-12-24(37-2)25(15-19)38-3/h9-13,15,18,22H,4-8,14,16-17H2,1-3H3,(H,31,35)(H3,30,32,33,34)/t22-/s2
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n/an/a 98n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin D using MCA-labeled GKPILFFRLK(Dnp)-D-R-NH2 peptide by fluorescence-based assay


Bioorg Med Chem Lett 24: 4141-50 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.054
BindingDB Entry DOI: 10.7270/Q2W95BV1
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM232254
PNG
(US9345742, 12)
Show SMILES CCOC(=O)C1(CC1)NC(=O)[C@@H](NC(=O)C[C@H](N)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CC(C)C)C(C)C)[C@@H](C)CC |r|
Show InChI InChI=1/C39H64N6O7/c1-10-26(9)34(37(50)45-39(17-18-39)38(51)52-11-2)43-32(47)22-28(40)29(21-27-15-13-12-14-16-27)42-36(49)33(25(7)8)44-35(48)30(19-23(3)4)41-31(46)20-24(5)6/h12-16,23-26,28-30,33-34H,10-11,17-22,40H2,1-9H3,(H,41,46)(H,42,49)(H,43,47)(H,44,48)(H,45,50)/t26-,28-,29-,30-,33-,34-/s2
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n/an/a 110n/an/an/an/a5.525



MERCK PATENT GMBH

US Patent


Assay Description
In order to identify modulators of cathepsin D activity, a continuous enzymatic test was carried out with a synthetic peptide which carries a fluores...


US Patent US9345742 (2016)


BindingDB Entry DOI: 10.7270/Q25Q4TZD
More data for this
Ligand-Target Pair
Microtubule-associated protein 2


(Homo sapiens (Human))
BDBM50234031
PNG
(CHEMBL4082542)
Show SMILES C(Oc1cccc2ccccc12)[C@H]1CCCN1c1ccnc2ncnn12 |r|
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n/an/a 110n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL




Bioorg Med Chem Lett 27: 551-556 (2017)


BindingDB Entry DOI: 10.7270/Q2V98BB4
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50055936
PNG
(CHEMBL3321926 | US9884814, Compound 25)
Show SMILES COc1ccc(CNC(=O)[C@@H](CC2CCCCC2)NC(=N)NC(=O)Cc2ccc(OC)c(OC)c2)cc1OC |r|
Show InChI InChI=1/C29H40N4O6/c1-36-23-12-10-20(15-25(23)38-3)17-27(34)33-29(30)32-22(14-19-8-6-5-7-9-19)28(35)31-18-21-11-13-24(37-2)26(16-21)39-4/h10-13,15-16,19,22H,5-9,14,17-18H2,1-4H3,(H,31,35)(H3,30,32,33,34)/t22-/s2
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n/an/a 120n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin D using MCA-labeled GKPILFFRLK(Dnp)-D-R-NH2 peptide by fluorescence-based assay


Bioorg Med Chem Lett 24: 4141-50 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.054
BindingDB Entry DOI: 10.7270/Q2W95BV1
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM232273
PNG
(US9345742, 31)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](N)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CC(C)C)C(C)(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC |r|
Show InChI InChI=1/C40H68N6O7/c1-13-26(8)34(37(50)45-33(25(6)7)39(52)53-12)44-32(48)22-28(41)29(21-27-17-15-14-16-18-27)43-38(51)35(40(9,10)11)46-36(49)30(19-23(2)3)42-31(47)20-24(4)5/h14-18,23-26,28-30,33-35H,13,19-22,41H2,1-12H3,(H,42,47)(H,43,51)(H,44,48)(H,45,50)(H,46,49)/t26-,28-,29-,30-,33-,34-,35+/s2
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n/an/a 120n/an/an/an/a5.525



MERCK PATENT GMBH

US Patent


Assay Description
In order to identify modulators of cathepsin D activity, a continuous enzymatic test was carried out with a synthetic peptide which carries a fluores...


US Patent US9345742 (2016)


BindingDB Entry DOI: 10.7270/Q25Q4TZD
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50055924
PNG
(CHEMBL3321940 | US9884814, Compound 270)
Show SMILES COc1cc(Br)c(CC(=O)NC(=N)N[C@H](CC2CCCCC2)C(=O)NCc2cccc(c2)-c2nnn[nH]2)cc1OC |r|
Show InChI InChI=1/C28H35BrN8O4/c1-40-23-13-20(21(29)15-24(23)41-2)14-25(38)33-28(30)32-22(12-17-7-4-3-5-8-17)27(39)31-16-18-9-6-10-19(11-18)26-34-36-37-35-26/h6,9-11,13,15,17,22H,3-5,7-8,12,14,16H2,1-2H3,(H,31,39)(H3,30,32,33,38)(H,34,35,36,37)/t22-/s2
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n/an/a 140n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin D using MCA-labeled GKPILFFRLK(Dnp)-D-R-NH2 peptide by fluorescence-based assay


Bioorg Med Chem Lett 24: 4141-50 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.054
BindingDB Entry DOI: 10.7270/Q2W95BV1
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM232256
PNG
(US9345742, 14)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](N)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CC(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)OC |r|
Show InChI InChI=1/C40H68N6O7/c1-12-27(10)36(39(51)44-32(19-24(4)5)40(52)53-11)45-34(48)22-29(41)30(21-28-16-14-13-15-17-28)43-38(50)35(26(8)9)46-37(49)31(18-23(2)3)42-33(47)20-25(6)7/h13-17,23-27,29-32,35-36H,12,18-22,41H2,1-11H3,(H,42,47)(H,43,50)(H,44,51)(H,45,48)(H,46,49)/t27-,29-,30-,31-,32-,35-,36-/s2
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n/an/a 160n/an/an/an/a5.525



MERCK PATENT GMBH

US Patent


Assay Description
In order to identify modulators of cathepsin D activity, a continuous enzymatic test was carried out with a synthetic peptide which carries a fluores...


US Patent US9345742 (2016)


BindingDB Entry DOI: 10.7270/Q25Q4TZD
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50055933
PNG
(CHEMBL3321930)
Show SMILES COc1ccc(CC(=O)NC(=N)N[C@H](CC2CCCCC2)C(=O)NCc2ccc(F)c(F)c2)cc1OC |r|
Show InChI InChI=1/C27H34F2N4O4/c1-36-23-11-9-18(14-24(23)37-2)15-25(34)33-27(30)32-22(13-17-6-4-3-5-7-17)26(35)31-16-19-8-10-20(28)21(29)12-19/h8-12,14,17,22H,3-7,13,15-16H2,1-2H3,(H,31,35)(H3,30,32,33,34)/t22-/s2
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n/an/a 170n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin D using MCA-labeled GKPILFFRLK(Dnp)-D-R-NH2 peptide by fluorescence-based assay


Bioorg Med Chem Lett 24: 4141-50 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.054
BindingDB Entry DOI: 10.7270/Q2W95BV1
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50055907
PNG
(CHEMBL3321928 | US9884814, Compound 60)
Show SMILES COc1cc(CNC(=O)[C@@H](CC2CCCCC2)NC(=N)NC(=O)Cc2ccc(OC)c(OC)c2)ccc1F |r|
Show InChI InChI=1/C28H37FN4O5/c1-36-23-12-10-19(14-25(23)38-3)16-26(34)33-28(30)32-22(13-18-7-5-4-6-8-18)27(35)31-17-20-9-11-21(29)24(15-20)37-2/h9-12,14-15,18,22H,4-8,13,16-17H2,1-3H3,(H,31,35)(H3,30,32,33,34)/t22-/s2
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n/an/a 170n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin D using MCA-labeled GKPILFFRLK(Dnp)-D-R-NH2 peptide by fluorescence-based assay


Bioorg Med Chem Lett 24: 4141-50 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.054
BindingDB Entry DOI: 10.7270/Q2W95BV1
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM232271
PNG
(US9345742, 29)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](N)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CC(C)C)C(C)C)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1/C40H62N6O5/c1-9-28(8)37(39(50)42-24-30-18-14-11-15-19-30)45-35(48)23-31(41)32(22-29-16-12-10-13-17-29)44-40(51)36(27(6)7)46-38(49)33(20-25(2)3)43-34(47)21-26(4)5/h10-19,25-28,31-33,36-37H,9,20-24,41H2,1-8H3,(H,42,50)(H,43,47)(H,44,51)(H,45,48)(H,46,49)/t28-,31-,32-,33-,36-,37-/s2
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n/an/a 180n/an/an/an/a5.525



MERCK PATENT GMBH

US Patent


Assay Description
In order to identify modulators of cathepsin D activity, a continuous enzymatic test was carried out with a synthetic peptide which carries a fluores...


US Patent US9345742 (2016)


BindingDB Entry DOI: 10.7270/Q25Q4TZD
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM232277
PNG
(US9345742, 35)
Show SMILES CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](N)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)Cc1cccc(OC(F)(F)F)c1)C(C)C |r|
Show InChI InChI=1/C33H46F3N5O5/c1-20(2)14-15-38-31(44)22(5)39-29(43)19-26(37)27(17-23-10-7-6-8-11-23)40-32(45)30(21(3)4)41-28(42)18-24-12-9-13-25(16-24)46-33(34,35)36/h6-13,16,20-22,26-27,30H,14-15,17-19,37H2,1-5H3,(H,38,44)(H,39,43)(H,40,45)(H,41,42)/t22-,26-,27-,30-/s2
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US Patent
n/an/a 190n/an/an/an/a5.525



MERCK PATENT GMBH

US Patent


Assay Description
In order to identify modulators of cathepsin D activity, a continuous enzymatic test was carried out with a synthetic peptide which carries a fluores...


US Patent US9345742 (2016)


BindingDB Entry DOI: 10.7270/Q25Q4TZD
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM232250
PNG
(US9345742, 8)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](N)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)COc1cccc2ccccc12)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC |r|
Show InChI InChI=1/C40H55N5O7/c1-8-26(6)37(39(49)45-36(25(4)5)40(50)51-7)43-33(46)22-30(41)31(21-27-15-10-9-11-16-27)42-38(48)35(24(2)3)44-34(47)23-52-32-20-14-18-28-17-12-13-19-29(28)32/h9-20,24-26,30-31,35-37H,8,21-23,41H2,1-7H3,(H,42,48)(H,43,46)(H,44,47)(H,45,49)/t26-,30-,31-,35-,36-,37-/s2
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n/an/a 200n/an/an/an/a5.525



MERCK PATENT GMBH

US Patent


Assay Description
In order to identify modulators of cathepsin D activity, a continuous enzymatic test was carried out with a synthetic peptide which carries a fluores...


US Patent US9345742 (2016)


BindingDB Entry DOI: 10.7270/Q25Q4TZD
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50080991
PNG
(5-[1-[4-(4-Benzoyl-3-hydroxy-2-propyl-phenoxymethy...)
Show SMILES CCCc1c(O)c(ccc1OCc1ccc(C=C2SC(S)=NC2=O)cc1)C(=O)c1ccccc1 |w:16.16,c:21|
Show InChI InChI=1S/C27H23NO4S2/c1-2-6-20-22(14-13-21(25(20)30)24(29)19-7-4-3-5-8-19)32-16-18-11-9-17(10-12-18)15-23-26(31)28-27(33)34-23/h3-5,7-15,30H,2,6,16H2,1H3,(H,28,31,33)
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n/an/a 210n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D (unknown origin)


Bioorg Med Chem Lett 24: 4141-50 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.054
BindingDB Entry DOI: 10.7270/Q2W95BV1
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM232280
PNG
(US9345742, 38)
Show SMILES CCc1cccc(CC)c1NC(=O)C[C@H](N)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CC(C)C)C(C)C |r|
Show InChI InChI=1/C37H57N5O4/c1-9-27-17-14-18-28(10-2)35(27)41-33(44)22-29(38)30(21-26-15-12-11-13-16-26)40-37(46)34(25(7)8)42-36(45)31(19-23(3)4)39-32(43)20-24(5)6/h11-18,23-25,29-31,34H,9-10,19-22,38H2,1-8H3,(H,39,43)(H,40,46)(H,41,44)(H,42,45)/t29-,30-,31-,34-/s2
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n/an/a 230n/an/an/an/a5.525



MERCK PATENT GMBH

US Patent


Assay Description
In order to identify modulators of cathepsin D activity, a continuous enzymatic test was carried out with a synthetic peptide which carries a fluores...


US Patent US9345742 (2016)


BindingDB Entry DOI: 10.7270/Q25Q4TZD
More data for this
Ligand-Target Pair
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