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Compile Data Set for Download or QSAR

Found 19 hits Enz. Inhib. hit(s) with Target = 'Legumain' AND taxid = 10090   
Target
(Institution)
LigandTarget
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
Legumain


(Mus musculus)
BDBM50364367
PNG
(CHEMBL1950283)
Show SMILES CCOC(=O)C1OC1C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C1(CC1)NC(C)=O
Show InChI InChI=1S/C19H27N5O8/c1-3-31-17(29)14-13(32-14)16(28)24(9-12(20)26)22-15(27)11-5-4-8-23(11)18(30)19(6-7-19)21-10(2)25/h11,13-14H,3-9H2,1-2H3,(H2,20,26)(H,21,25)(H,22,27)/t11-,13?,14?/m0/s1
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n/an/a 4.40n/an/an/an/an/an/a



Stanford University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant legumain using Cbz-Ala-Ala-Asn-AMC as substrate measured every 30 secs for 2.5 hrs by fluorimetry


Citation and Details
More data for this
Ligand-Target Pair
Legumain


(Mus musculus)
BDBM50364353
PNG
(CHEMBL1950109)
Show SMILES CCOC(=O)\C=C\C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC)NC(C)=O
Show InChI InChI=1S/C19H29N5O7/c1-4-13(21-12(3)25)19(30)23-10-6-7-14(23)18(29)22-24(11-15(20)26)16(27)8-9-17(28)31-5-2/h8-9,13-14H,4-7,10-11H2,1-3H3,(H2,20,26)(H,21,25)(H,22,29)/b9-8+/t13-,14-/m0/s1
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n/an/a 6.5n/an/an/an/an/an/a



Stanford University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant legumain using Cbz-Ala-Ala-Asn-AMC as substrate measured every 30 secs for 2.5 hrs by fluorimetry


Citation and Details
More data for this
Ligand-Target Pair
Legumain


(Mus musculus)
BDBM50364366
PNG
(CHEMBL1950282)
Show SMILES CCOC(=O)C1OC1C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC)NC(C)=O
Show InChI InChI=1S/C19H29N5O8/c1-4-11(21-10(3)25)17(28)23-8-6-7-12(23)16(27)22-24(9-13(20)26)18(29)14-15(32-14)19(30)31-5-2/h11-12,14-15H,4-9H2,1-3H3,(H2,20,26)(H,21,25)(H,22,27)/t11-,12-,14?,15?/m0/s1
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n/an/a 8.10n/an/an/an/an/an/a



Stanford University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant legumain using Cbz-Ala-Ala-Asn-AMC as substrate measured every 30 secs for 2.5 hrs by fluorimetry


Citation and Details
More data for this
Ligand-Target Pair
Legumain


(Mus musculus)
BDBM228618
PNG
(BDBM50364365 | US9345789, LI-2)
Show SMILES CCOC(=O)\C=C\C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(C)=O
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n/an/a 8.30n/an/an/an/an/an/a



Stanford University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant legumain using Cbz-Ala-Ala-Asn-AMC as substrate measured every 30 secs for 2.5 hrs by fluorimetry


Citation and Details
More data for this
Ligand-Target Pair
Legumain


(Mus musculus)
BDBM50364368
PNG
(CHEMBL1950284)
Show SMILES CCOC(=O)C1OC1C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC#C)NC(C)=O
Show InChI InChI=1S/C20H27N5O8/c1-4-7-12(22-11(3)26)18(29)24-9-6-8-13(24)17(28)23-25(10-14(21)27)19(30)15-16(33-15)20(31)32-5-2/h1,12-13,15-16H,5-10H2,2-3H3,(H2,21,27)(H,22,26)(H,23,28)/t12-,13-,15?,16?/m0/s1
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n/an/a 8.60n/an/an/an/an/an/a



Stanford University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant legumain using Cbz-Ala-Ala-Asn-AMC as substrate measured every 30 secs for 2.5 hrs by fluorimetry


Citation and Details
More data for this
Ligand-Target Pair
Legumain


(Mus musculus)
BDBM50364356
PNG
(CHEMBL1950112)
Show SMILES CCOC(=O)\C=C\C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C1(CC1)NC(C)=O
Show InChI InChI=1S/C19H27N5O7/c1-3-31-16(28)7-6-15(27)24(11-14(20)26)22-17(29)13-5-4-10-23(13)18(30)19(8-9-19)21-12(2)25/h6-7,13H,3-5,8-11H2,1-2H3,(H2,20,26)(H,21,25)(H,22,29)/b7-6+/t13-/m0/s1
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n/an/a 9.30n/an/an/an/an/an/a



Stanford University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant legumain using Cbz-Ala-Ala-Asn-AMC as substrate measured every 30 secs for 2.5 hrs by fluorimetry


Citation and Details
More data for this
Ligand-Target Pair
Legumain


(Mus musculus)
BDBM36332
PNG
(LI-1 | Legumain Inhibitor -1)
Show SMILES CCOC(=O)[C@H]1O[C@@H]1C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(C)=O
Show InChI InChI=1S/C15H22N4O7/c1-3-25-15(24)12-11(26-12)14(23)19(7-10(16)21)17-13(22)9-5-4-6-18(9)8(2)20/h9,11-12H,3-7H2,1-2H3,(H2,16,21)(H,17,22)/t9-,11-,12-/m0/s1
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n/an/a 9.30n/an/an/an/an/an/a



Stanford University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant legumain using Cbz-Ala-Ala-Asn-AMC as substrate measured every 30 secs for 2.5 hrs by fluorimetry


Citation and Details
More data for this
Ligand-Target Pair
Legumain


(Mus musculus)
BDBM36332
PNG
(LI-1 | Legumain Inhibitor -1)
Show SMILES CCOC(=O)[C@H]1O[C@@H]1C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(C)=O
Show InChI InChI=1S/C15H22N4O7/c1-3-25-15(24)12-11(26-12)14(23)19(7-10(16)21)17-13(22)9-5-4-6-18(9)8(2)20/h9,11-12H,3-7H2,1-2H3,(H2,16,21)(H,17,22)/t9-,11-,12-/m0/s1
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n/an/a 11.5n/an/an/an/a5.825



Stanford University



Assay Description
IC50 measurements and enzyme kinetics assays were performed on a Spectramax M5 fluorescent plate reader (Molecular Devices).


Citation and Details
More data for this
Ligand-Target Pair
Legumain


(Mus musculus)
BDBM50364358
PNG
(CHEMBL1950273)
Show SMILES CCOC(=O)\C=C\C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC#C)NC(C)=O
Show InChI InChI=1S/C20H27N5O7/c1-4-7-14(22-13(3)26)20(31)24-11-6-8-15(24)19(30)23-25(12-16(21)27)17(28)9-10-18(29)32-5-2/h1,9-10,14-15H,5-8,11-12H2,2-3H3,(H2,21,27)(H,22,26)(H,23,30)/b10-9+/t14-,15-/m0/s1
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n/an/a 17n/an/an/an/an/an/a



Stanford University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant legumain using Cbz-Ala-Ala-Asn-AMC as substrate measured every 30 secs for 2.5 hrs by fluorimetry


Citation and Details
More data for this
Ligand-Target Pair
Legumain


(Mus musculus)
BDBM50364354
PNG
(CHEMBL1950110)
Show SMILES CCOC(=O)\C=C\C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C(\NC(C)=O)=C\C
Show InChI InChI=1S/C19H27N5O7/c1-4-13(21-12(3)25)19(30)23-10-6-7-14(23)18(29)22-24(11-15(20)26)16(27)8-9-17(28)31-5-2/h4,8-9,14H,5-7,10-11H2,1-3H3,(H2,20,26)(H,21,25)(H,22,29)/b9-8+,13-4-/t14-/m0/s1
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n/an/a 141n/an/an/an/an/an/a



Stanford University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant legumain using Cbz-Ala-Ala-Asn-AMC as substrate measured every 30 secs for 2.5 hrs by fluorimetry


Citation and Details
More data for this
Ligand-Target Pair
Legumain


(Mus musculus)
BDBM50364355
PNG
(CHEMBL1950111)
Show SMILES CCOC(=O)\C=C\C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C(NC(C)=O)=C(C)C
Show InChI InChI=1S/C20H29N5O7/c1-5-32-17(29)9-8-16(28)25(11-15(21)27)23-19(30)14-7-6-10-24(14)20(31)18(12(2)3)22-13(4)26/h8-9,14H,5-7,10-11H2,1-4H3,(H2,21,27)(H,22,26)(H,23,30)/b9-8+/t14-/m0/s1
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n/an/a 148n/an/an/an/an/an/a



Stanford University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant legumain using Cbz-Ala-Ala-Asn-AMC as substrate measured every 30 secs for 2.5 hrs by fluorimetry


Citation and Details
More data for this
Ligand-Target Pair
Legumain


(Mus musculus)
BDBM50364360
PNG
(CHEMBL1950275)
Show SMILES CCOC(=O)\C=C\C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CSCN1C(C)=O
Show InChI InChI=1S/C19H27N5O7S/c1-3-31-17(28)7-6-16(27)24(9-15(20)26)21-18(29)13-5-4-8-22(13)19(30)14-10-32-11-23(14)12(2)25/h6-7,13-14H,3-5,8-11H2,1-2H3,(H2,20,26)(H,21,29)/b7-6+/t13-,14+/m0/s1
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n/an/a 167n/an/an/an/an/an/a



Stanford University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant legumain using Cbz-Ala-Ala-Asn-AMC as substrate measured every 30 secs for 2.5 hrs by fluorimetry


Citation and Details
More data for this
Ligand-Target Pair
Legumain


(Mus musculus)
BDBM50364357
PNG
(CHEMBL1950272)
Show SMILES CCOC(=O)\C=C\C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(C)=O
Show InChI InChI=1S/C19H29N5O7/c1-5-31-16(28)9-8-15(27)24(11-14(20)26)22-17(29)13-7-6-10-23(13)18(30)19(3,4)21-12(2)25/h8-9,13H,5-7,10-11H2,1-4H3,(H2,20,26)(H,21,25)(H,22,29)/b9-8+/t13-/m0/s1
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n/an/a 198n/an/an/an/an/an/a



Stanford University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant legumain using Cbz-Ala-Ala-Asn-AMC as substrate measured every 30 secs for 2.5 hrs by fluorimetry


Citation and Details
More data for this
Ligand-Target Pair
Legumain


(Mus musculus)
BDBM50364363
PNG
(CHEMBL1950278)
Show SMILES CCOC(=O)\C=C\C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)c1ccc(CNC(C)=O)cc1
Show InChI InChI=1S/C23H29N5O7/c1-3-35-21(32)11-10-20(31)28(14-19(24)30)26-22(33)18-5-4-12-27(18)23(34)17-8-6-16(7-9-17)13-25-15(2)29/h6-11,18H,3-5,12-14H2,1-2H3,(H2,24,30)(H,25,29)(H,26,33)/b11-10+/t18-/m0/s1
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n/an/a 267n/an/an/an/an/an/a



Stanford University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant legumain using Cbz-Ala-Ala-Asn-AMC as substrate measured every 30 secs for 2.5 hrs by fluorimetry


Citation and Details
More data for this
Ligand-Target Pair
Legumain


(Mus musculus)
BDBM50364359
PNG
(CHEMBL1950274)
Show SMILES CCOC(=O)\C=C\C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCCCN1C(C)=O
Show InChI InChI=1S/C21H31N5O7/c1-3-33-19(30)10-9-18(29)26(13-17(22)28)23-20(31)15-8-6-12-25(15)21(32)16-7-4-5-11-24(16)14(2)27/h9-10,15-16H,3-8,11-13H2,1-2H3,(H2,22,28)(H,23,31)/b10-9+/t15-,16+/m0/s1
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n/an/a 638n/an/an/an/an/an/a



Stanford University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant legumain using Cbz-Ala-Ala-Asn-AMC as substrate measured every 30 secs for 2.5 hrs by fluorimetry


Citation and Details
More data for this
Ligand-Target Pair
Legumain


(Mus musculus)
BDBM36333
PNG
(LI-0 | Legumain Inhibitor -0)
Show SMILES CC(=O)N1CCC[C@H]1C(=O)N[C@H](CCOC(=O)c1c(C)cccc1C)CC(O)=O
Show InChI InChI=1S/C21H28N2O6/c1-13-6-4-7-14(2)19(13)21(28)29-11-9-16(12-18(25)26)22-20(27)17-8-5-10-23(17)15(3)24/h4,6-7,16-17H,5,8-12H2,1-3H3,(H,22,27)(H,25,26)/t16-,17+/m1/s1
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n/an/a 704n/an/an/an/a5.825



Stanford University



Assay Description
IC50 measurements and enzyme kinetics assays were performed on a Spectramax M5 fluorescent plate reader (Molecular Devices).


Citation and Details
More data for this
Ligand-Target Pair
Legumain


(Mus musculus)
BDBM50364364
PNG
(CHEMBL1950279)
Show SMILES CCOC(=O)\C=C\C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)c(c1)[N+]([O-])=O)NC(C)=O
Show InChI InChI=1S/C24H30N6O10/c1-3-40-22(35)9-8-21(34)29(13-20(25)33)27-23(36)17-5-4-10-28(17)24(37)16(26-14(2)31)11-15-6-7-19(32)18(12-15)30(38)39/h6-9,12,16-17,32H,3-5,10-11,13H2,1-2H3,(H2,25,33)(H,26,31)(H,27,36)/b9-8+/t16-,17-/m0/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Stanford University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant legumain using Cbz-Ala-Ala-Asn-AMC as substrate measured every 30 secs for 2.5 hrs by fluorimetry


Citation and Details
More data for this
Ligand-Target Pair
Legumain


(Mus musculus)
BDBM50364361
PNG
(CHEMBL1950276)
Show SMILES CCOC(=O)\C=C\C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)c1cccc(NC(C)=O)c1
Show InChI InChI=1S/C22H27N5O7/c1-3-34-20(31)10-9-19(30)27(13-18(23)29)25-21(32)17-8-5-11-26(17)22(33)15-6-4-7-16(12-15)24-14(2)28/h4,6-7,9-10,12,17H,3,5,8,11,13H2,1-2H3,(H2,23,29)(H,24,28)(H,25,32)/b10-9+/t17-/m0/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Stanford University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant legumain using Cbz-Ala-Ala-Asn-AMC as substrate measured every 30 secs for 2.5 hrs by fluorimetry


Citation and Details
More data for this
Ligand-Target Pair
Legumain


(Mus musculus)
BDBM50364362
PNG
(CHEMBL1950277)
Show SMILES CCOC(=O)\C=C\C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1Cc2ccccc2CN1C(C)=O
Show InChI InChI=1S/C25H31N5O7/c1-3-37-23(34)11-10-22(33)30(15-21(26)32)27-24(35)19-9-6-12-28(19)25(36)20-13-17-7-4-5-8-18(17)14-29(20)16(2)31/h4-5,7-8,10-11,19-20H,3,6,9,12-15H2,1-2H3,(H2,26,32)(H,27,35)/b11-10+/t19-,20-/m0/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Stanford University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant legumain using Cbz-Ala-Ala-Asn-AMC as substrate measured every 30 secs for 2.5 hrs by fluorimetry


Citation and Details
More data for this
Ligand-Target Pair