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Compile Data Set for Download or QSAR

Found 588 hits with Last Name = 'abeywardane' and Initial = 'a'   
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
Matrix metallopeptidase 13 (MMP13)


(Mus musculus (Mouse))
BDBM126722
PNG
(US8785489, 4-{[({1-methyl-5-[2-(3-methyl-1,2,4-oxa...)
Show SMILES Cc1noc(n1)-c1cc2cc(ccc2[nH]1)-c1cc(nn1C)C(=O)NCc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C24H20N6O4/c1-13-26-23(34-29-13)20-10-17-9-16(7-8-18(17)27-20)21-11-19(28-30(21)2)22(31)25-12-14-3-5-15(6-4-14)24(32)33/h3-11,27H,12H2,1-2H3,(H,25,31)(H,32,33)
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n/an/a 0.200n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit us...


US Patent US8785489 (2014)


BindingDB Entry DOI: 10.7270/Q24B300F
More data for this
Ligand-Target Pair
Matrix metallopeptidase 13 (MMP13)


(Mus musculus (Mouse))
BDBM126723
PNG
(US8785489, 4-{[({4-[2-(3-methyl-1,2,4-oxadiazol-5-...)
Show SMILES Cc1noc(n1)-c1cc2cc(ccc2[nH]1)-c1ccnc(c1)C(=O)NCc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C25H19N5O4/c1-14-28-24(34-30-14)22-12-19-10-17(6-7-20(19)29-22)18-8-9-26-21(11-18)23(31)27-13-15-2-4-16(5-3-15)25(32)33/h2-12,29H,13H2,1H3,(H,27,31)(H,32,33)
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n/an/a 0.200n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit us...


US Patent US8785489 (2014)


BindingDB Entry DOI: 10.7270/Q24B300F
More data for this
Ligand-Target Pair
Matrix metallopeptidase 13 (MMP13)


(Mus musculus (Mouse))
BDBM126724
PNG
(US8785489, 4-{[({5-methyl-4-[2-(3-methyl-1,2,4-oxa...)
Show SMILES Cc1noc(n1)-c1cc2cc(ccc2[nH]1)-c1cc(ncc1C)C(=O)NCc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C26H21N5O4/c1-14-12-27-22(24(32)28-13-16-3-5-17(6-4-16)26(33)34)11-20(14)18-7-8-21-19(9-18)10-23(30-21)25-29-15(2)31-35-25/h3-12,30H,13H2,1-2H3,(H,28,32)(H,33,34)
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n/an/a 0.200n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit us...


US Patent US8785489 (2014)


BindingDB Entry DOI: 10.7270/Q24B300F
More data for this
Ligand-Target Pair
Matrix metallopeptidase 13 (MMP13)


(Mus musculus (Mouse))
BDBM126725
PNG
(US8785489, 4-{[({5-methyl-4-[2-(3-methyl-1,2,4-oxa...)
Show SMILES Cc1noc(n1)-c1cc2cc(ccc2[nH]1)-c1nc([nH]c1C)C(=O)NCc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C24H20N6O4/c1-12-20(16-7-8-18-17(9-16)10-19(28-18)23-27-13(2)30-34-23)29-21(26-12)22(31)25-11-14-3-5-15(6-4-14)24(32)33/h3-10,28H,11H2,1-2H3,(H,25,31)(H,26,29)(H,32,33)
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n/an/a 0.200n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit us...


US Patent US8785489 (2014)


BindingDB Entry DOI: 10.7270/Q24B300F
More data for this
Ligand-Target Pair
Matrix metallopeptidase 13 (MMP13)


(Mus musculus (Mouse))
BDBM126726
PNG
(US8785489, 5-methyl-4-[2-(3-methyl-1,2,4-oxadiazol...)
Show SMILES Cc1noc(n1)-c1cc2cc(ccc2[nH]1)-c1nc([nH]c1C)C(=O)NCc1ccc(=O)[nH]c1
Show InChI InChI=1S/C22H19N7O3/c1-11-19(28-20(25-11)21(31)24-10-13-3-6-18(30)23-9-13)14-4-5-16-15(7-14)8-17(27-16)22-26-12(2)29-32-22/h3-9,27H,10H2,1-2H3,(H,23,30)(H,24,31)(H,25,28)
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n/an/a 0.200n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit us...


US Patent US8785489 (2014)


BindingDB Entry DOI: 10.7270/Q24B300F
More data for this
Ligand-Target Pair
C-C chemokine receptor type 10


(Homo sapiens)
BDBM50198921
PNG
(CHEMBL3889627)
Show SMILES CC1CCN(CC1)C(=O)C(CCn1cccc1C#N)NS(=O)(=O)c1cccc2[nH]ccc12
Show InChI InChI=1S/C23H27N5O3S/c1-17-8-13-28(14-9-17)23(29)21(10-15-27-12-3-4-18(27)16-24)26-32(30,31)22-6-2-5-20-19(22)7-11-25-20/h2-7,11-12,17,21,25-26H,8-10,13-15H2,1H3
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PubMed
n/an/a 0.398n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR10 expressed in CHOK1 cells coexpressing aequorin/Galphaq assessed as inhibition of CCL27-dependent calcium flux in p...


Bioorg Med Chem Lett 26: 5277-5283 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.047
BindingDB Entry DOI: 10.7270/Q2KD20WF
More data for this
Ligand-Target Pair
Matrix metallopeptidase 13 (MMP13)


(Mus musculus (Mouse))
BDBM126727
PNG
(US8785489, 5-methyl-4-[2-(3-methyl-1,2,4-oxadiazol...)
Show SMILES Cc1noc(n1)-c1cc2cc(ccc2[nH]1)-c1nc([nH]c1C)C(=O)NCc1cnn(C)c1
Show InChI InChI=1S/C21H20N8O2/c1-11-18(27-19(24-11)20(30)22-8-13-9-23-29(3)10-13)14-4-5-16-15(6-14)7-17(26-16)21-25-12(2)28-31-21/h4-7,9-10,26H,8H2,1-3H3,(H,22,30)(H,24,27)
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n/an/a 0.400n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit us...


US Patent US8785489 (2014)


BindingDB Entry DOI: 10.7270/Q24B300F
More data for this
Ligand-Target Pair
Matrix metallopeptidase 13 (MMP13)


(Mus musculus (Mouse))
BDBM126728
PNG
(US8785489, 5-methyl-4-[2-(3-methyl-1,2,4-oxadiazol...)
Show SMILES Cc1noc(n1)-c1cc2cc(ccc2[nH]1)-c1nc([nH]c1C)C(=O)NCc1ccncc1
Show InChI InChI=1S/C22H19N7O2/c1-12-19(28-20(25-12)21(30)24-11-14-5-7-23-8-6-14)15-3-4-17-16(9-15)10-18(27-17)22-26-13(2)29-31-22/h3-10,27H,11H2,1-2H3,(H,24,30)(H,25,28)
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n/an/a 0.400n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit us...


US Patent US8785489 (2014)


BindingDB Entry DOI: 10.7270/Q24B300F
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (human))
BDBM217341
PNG
(US9303018, 14)
Show SMILES CCC(=O)N1CCN(Cc2cnc3cc(Oc4ccc(cn4)-c4ccn[nH]4)ccc3c2)CC1
Show InChI InChI=1S/C25H26N6O2/c1-2-25(32)31-11-9-30(10-12-31)17-18-13-19-3-5-21(14-23(19)26-15-18)33-24-6-4-20(16-27-24)22-7-8-28-29-22/h3-8,13-16H,2,9-12,17H2,1H3,(H,28,29)
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n/an/a 0.440n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The compounds of the invention are assessed for the ability to interact with human LTA4 hydrolase in an enzymatic assay that measures the ability of ...


US Patent US9303018 (2016)


BindingDB Entry DOI: 10.7270/Q2CR5S6Q
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (human))
BDBM217350
PNG
(US9303018, 23)
Show SMILES CC(C)C(=O)N1CCN(Cc2cnc3cc(Oc4ccc(cn4)-c4ccn[nH]4)ccc3c2)CC1
Show InChI InChI=1S/C26H28N6O2/c1-18(2)26(33)32-11-9-31(10-12-32)17-19-13-20-3-5-22(14-24(20)27-15-19)34-25-6-4-21(16-28-25)23-7-8-29-30-23/h3-8,13-16,18H,9-12,17H2,1-2H3,(H,29,30)
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n/an/a 0.540n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The compounds of the invention are assessed for the ability to interact with human LTA4 hydrolase in an enzymatic assay that measures the ability of ...


US Patent US9303018 (2016)


BindingDB Entry DOI: 10.7270/Q2CR5S6Q
More data for this
Ligand-Target Pair
Matrix metallopeptidase 13 (MMP13)


(Mus musculus (Mouse))
BDBM126729
PNG
(US8785489, 5-methyl-4-[2-(3-methyl-1,2,4-oxadiazol...)
Show SMILES Cc1noc(n1)-c1cc2cc(ccc2[nH]1)-c1nc([nH]c1C)C(=O)NCc1ccncn1
Show InChI InChI=1S/C21H18N8O2/c1-11-18(28-19(25-11)20(30)23-9-15-5-6-22-10-24-15)13-3-4-16-14(7-13)8-17(27-16)21-26-12(2)29-31-21/h3-8,10,27H,9H2,1-2H3,(H,23,30)(H,25,28)
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n/an/a 0.600n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit us...


US Patent US8785489 (2014)


BindingDB Entry DOI: 10.7270/Q24B300F
More data for this
Ligand-Target Pair
Matrix metallopeptidase 13 (MMP13)


(Mus musculus (Mouse))
BDBM126730
PNG
(US8785489, 5-methyl-4-[2-(3-methyl-1,2,4-oxadiazol...)
Show SMILES Cc1noc(n1)-c1cc2cc(ccc2[nH]1)-c1nc([nH]c1C)C(=O)NCc1cccnc1
Show InChI InChI=1S/C22H19N7O2/c1-12-19(28-20(25-12)21(30)24-11-14-4-3-7-23-10-14)15-5-6-17-16(8-15)9-18(27-17)22-26-13(2)29-31-22/h3-10,27H,11H2,1-2H3,(H,24,30)(H,25,28)
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n/an/a 0.600n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit us...


US Patent US8785489 (2014)


BindingDB Entry DOI: 10.7270/Q24B300F
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (human))
BDBM217329
PNG
(US9303018, 2)
Show SMILES CC(=O)N1CCN(Cc2cnc3cc(Oc4ccc(cn4)-c4ccn[nH]4)ccc3c2)CC1
Show InChI InChI=1S/C24H24N6O2/c1-17(31)30-10-8-29(9-11-30)16-18-12-19-2-4-21(13-23(19)25-14-18)32-24-5-3-20(15-26-24)22-6-7-27-28-22/h2-7,12-15H,8-11,16H2,1H3,(H,27,28)
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n/an/a 0.600n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The compounds of the invention are assessed for the ability to interact with human LTA4 hydrolase in an enzymatic assay that measures the ability of ...


US Patent US9303018 (2016)


BindingDB Entry DOI: 10.7270/Q2CR5S6Q
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (human))
BDBM217328
PNG
(US9303018, 1)
Show SMILES OCC(=O)N1CCN(Cc2cnc3cc(Oc4ccc(cn4)-c4ccn[nH]4)ccc3c2)CC1
Show InChI InChI=1S/C24H24N6O3/c31-16-24(32)30-9-7-29(8-10-30)15-17-11-18-1-3-20(12-22(18)25-13-17)33-23-4-2-19(14-26-23)21-5-6-27-28-21/h1-6,11-14,31H,7-10,15-16H2,(H,27,28)
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n/an/a 0.690n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The compounds of the invention are assessed for the ability to interact with human LTA4 hydrolase in an enzymatic assay that measures the ability of ...


US Patent US9303018 (2016)


BindingDB Entry DOI: 10.7270/Q2CR5S6Q
More data for this
Ligand-Target Pair
Matrix metallopeptidase 13 (MMP13)


(Mus musculus (Mouse))
BDBM126732
PNG
(US8785489, 4-{[({4-[2-(ethoxycarbonyl)-1H-indol-5-...)
Show SMILES CCOC(=O)c1cc2cc(ccc2[nH]1)-c1ccnc(c1)C(=O)NCc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C25H21N3O5/c1-2-33-25(32)22-13-19-11-17(7-8-20(19)28-22)18-9-10-26-21(12-18)23(29)27-14-15-3-5-16(6-4-15)24(30)31/h3-13,28H,2,14H2,1H3,(H,27,29)(H,30,31)
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n/an/a 0.700n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit us...


US Patent US8785489 (2014)


BindingDB Entry DOI: 10.7270/Q24B300F
More data for this
Ligand-Target Pair
Matrix metallopeptidase 13 (MMP13)


(Mus musculus (Mouse))
BDBM126731
PNG
(US8785489, N-(isoxazol-5-ylmethyl)-5-methyl-4-[2-(...)
Show SMILES Cc1noc(n1)-c1cc2cc(ccc2[nH]1)-c1nc([nH]c1C)C(=O)NCc1ccno1
Show InChI InChI=1S/C20H17N7O3/c1-10-17(26-18(23-10)19(28)21-9-14-5-6-22-29-14)12-3-4-15-13(7-12)8-16(25-15)20-24-11(2)27-30-20/h3-8,25H,9H2,1-2H3,(H,21,28)(H,23,26)
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n/an/a 0.700n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit us...


US Patent US8785489 (2014)


BindingDB Entry DOI: 10.7270/Q24B300F
More data for this
Ligand-Target Pair
Matrix metallopeptidase 13 (MMP13)


(Mus musculus (Mouse))
BDBM50361618
PNG
(CHEMBL1939876 | US8785489, 4-{[({5-[2-(ethoxycarbo...)
Show SMILES CCOC(=O)c1cc2cc(ccc2[nH]1)-c1cc(nn1C)C(=O)NCc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C24H22N4O5/c1-3-33-24(32)20-11-17-10-16(8-9-18(17)26-20)21-12-19(27-28(21)2)22(29)25-13-14-4-6-15(7-5-14)23(30)31/h4-12,26H,3,13H2,1-2H3,(H,25,29)(H,30,31)
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n/an/a 0.800n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit us...


US Patent US8785489 (2014)


BindingDB Entry DOI: 10.7270/Q24B300F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Matrix metallopeptidase 13 (MMP13)


(Mus musculus (Mouse))
BDBM126734
PNG
(US8785489, 4-[({[1-methyl-5-(2-pyrimidin-4-yl-1H-i...)
Show SMILES Cn1nc(cc1-c1ccc2[nH]c(cc2c1)-c1ccncn1)C(=O)NCc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C25H20N6O3/c1-31-23(12-22(30-31)24(32)27-13-15-2-4-16(5-3-15)25(33)34)17-6-7-19-18(10-17)11-21(29-19)20-8-9-26-14-28-20/h2-12,14,29H,13H2,1H3,(H,27,32)(H,33,34)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit us...


US Patent US8785489 (2014)


BindingDB Entry DOI: 10.7270/Q24B300F
More data for this
Ligand-Target Pair
Matrix metallopeptidase 13 (MMP13)


(Mus musculus (Mouse))
BDBM126733
PNG
(US8785489, 4-[({[1-methyl-5-(2-pyridin-4-yl-1H-ind...)
Show SMILES Cn1nc(cc1-c1ccc2[nH]c(cc2c1)-c1ccncc1)C(=O)NCc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C26H21N5O3/c1-31-24(14-23(30-31)25(32)28-15-16-2-4-18(5-3-16)26(33)34)19-6-7-21-20(12-19)13-22(29-21)17-8-10-27-11-9-17/h2-14,29H,15H2,1H3,(H,28,32)(H,33,34)
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n/an/a 0.800n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit us...


US Patent US8785489 (2014)


BindingDB Entry DOI: 10.7270/Q24B300F
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (human))
BDBM217336
PNG
(US9303018, 9)
Show SMILES CN(Cc1cnc2cc(Oc3ccc(cn3)-c3ccn[nH]3)ccc2c1)[C@@H]1CCN(C1)C(=O)CO
Show InChI InChI=1S/C25H26N6O3/c1-30(20-7-9-31(15-20)25(33)16-32)14-17-10-18-2-4-21(11-23(18)26-12-17)34-24-5-3-19(13-27-24)22-6-8-28-29-22/h2-6,8,10-13,20,32H,7,9,14-16H2,1H3,(H,28,29)/t20-/m1/s1
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The compounds of the invention are assessed for the ability to interact with human LTA4 hydrolase in an enzymatic assay that measures the ability of ...


US Patent US9303018 (2016)


BindingDB Entry DOI: 10.7270/Q2CR5S6Q
More data for this
Ligand-Target Pair
Matrix metallopeptidase 13 (MMP13)


(Mus musculus (Mouse))
BDBM126735
PNG
(US8785489, 5-methyl-N-[(5-methylisoxazol-3-yl)meth...)
Show SMILES Cc1noc(n1)-c1cc2cc(ccc2[nH]1)-c1nc([nH]c1C)C(=O)NCc1cc(C)on1
Show InChI InChI=1S/C21H19N7O3/c1-10-6-15(28-30-10)9-22-20(29)19-23-11(2)18(26-19)13-4-5-16-14(7-13)8-17(25-16)21-24-12(3)27-31-21/h4-8,25H,9H2,1-3H3,(H,22,29)(H,23,26)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit us...


US Patent US8785489 (2014)


BindingDB Entry DOI: 10.7270/Q24B300F
More data for this
Ligand-Target Pair
Matrix metallopeptidase 13 (MMP13)


(Mus musculus (Mouse))
BDBM126736
PNG
(US8785489, 5-methyl-4-[2-(3-methyl-1,2,4-oxadiazol...)
Show SMILES Cc1noc(n1)-c1cc2cc(ccc2[nH]1)-c1nc([nH]c1C)C(=O)NCc1noc(C)n1
Show InChI InChI=1S/C20H18N8O3/c1-9-17(26-18(22-9)19(29)21-8-16-24-11(3)30-28-16)12-4-5-14-13(6-12)7-15(25-14)20-23-10(2)27-31-20/h4-7,25H,8H2,1-3H3,(H,21,29)(H,22,26)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit us...


US Patent US8785489 (2014)


BindingDB Entry DOI: 10.7270/Q24B300F
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (human))
BDBM217349
PNG
(US9303018, 22)
Show SMILES O=C(C1CC1)N1CCN(Cc2cnc3cc(Oc4ccc(cn4)-c4ccn[nH]4)ccc3c2)CC1
Show InChI InChI=1S/C26H26N6O2/c33-26(19-1-2-19)32-11-9-31(10-12-32)17-18-13-20-3-5-22(14-24(20)27-15-18)34-25-6-4-21(16-28-25)23-7-8-29-30-23/h3-8,13-16,19H,1-2,9-12,17H2,(H,29,30)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The compounds of the invention are assessed for the ability to interact with human LTA4 hydrolase in an enzymatic assay that measures the ability of ...


US Patent US9303018 (2016)


BindingDB Entry DOI: 10.7270/Q2CR5S6Q
More data for this
Ligand-Target Pair
Matrix metallopeptidase 13 (MMP13)


(Mus musculus (Mouse))
BDBM126737
PNG
(US8785489, N-[(2-cyanopyridin-4-yl)methyl]-5-methy...)
Show SMILES Cc1noc(n1)-c1cc2cc(ccc2[nH]1)-c1nc([nH]c1C)C(=O)NCc1ccnc(c1)C#N
Show InChI InChI=1S/C23H18N8O2/c1-12-20(30-21(27-12)22(32)26-11-14-5-6-25-17(7-14)10-24)15-3-4-18-16(8-15)9-19(29-18)23-28-13(2)31-33-23/h3-9,29H,11H2,1-2H3,(H,26,32)(H,27,30)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit us...


US Patent US8785489 (2014)


BindingDB Entry DOI: 10.7270/Q24B300F
More data for this
Ligand-Target Pair
C-C chemokine receptor type 10


(Homo sapiens)
BDBM50198921
PNG
(CHEMBL3889627)
Show SMILES CC1CCN(CC1)C(=O)C(CCn1cccc1C#N)NS(=O)(=O)c1cccc2[nH]ccc12
Show InChI InChI=1S/C23H27N5O3S/c1-17-8-13-28(14-9-17)23(29)21(10-15-27-12-3-4-18(27)16-24)26-32(30,31)22-6-2-5-20-19(22)7-11-25-20/h2-7,11-12,17,21,25-26H,8-10,13-15H2,1H3
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n/an/a 1n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR10 expressed in CHOK1 cells coexpressing aequorin/Galphaq assessed as inhibition of human CCL27-dependent calcium flu...


Bioorg Med Chem Lett 26: 5277-5283 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.047
BindingDB Entry DOI: 10.7270/Q2KD20WF
More data for this
Ligand-Target Pair
C-C chemokine receptor type 10


(Homo sapiens)
BDBM50198921
PNG
(CHEMBL3889627)
Show SMILES CC1CCN(CC1)C(=O)C(CCn1cccc1C#N)NS(=O)(=O)c1cccc2[nH]ccc12
Show InChI InChI=1S/C23H27N5O3S/c1-17-8-13-28(14-9-17)23(29)21(10-15-27-12-3-4-18(27)16-24)26-32(30,31)22-6-2-5-20-19(22)7-11-25-20/h2-7,11-12,17,21,25-26H,8-10,13-15H2,1H3
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n/an/a 1n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR10 expressed in mouse BA/F3 cells assessed as inhibition of human CCL27-dependent chemotaxis


Bioorg Med Chem Lett 26: 5277-5283 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.047
BindingDB Entry DOI: 10.7270/Q2KD20WF
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (human))
BDBM50361618
PNG
(CHEMBL1939876 | US8785489, 4-{[({5-[2-(ethoxycarbo...)
Show SMILES CCOC(=O)c1cc2cc(ccc2[nH]1)-c1cc(nn1C)C(=O)NCc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C24H22N4O5/c1-3-33-24(32)20-11-17-10-16(8-9-18(17)26-20)21-12-19(27-28(21)2)22(29)25-13-14-4-6-15(7-5-14)23(30)31/h4-12,26H,3,13H2,1-2H3,(H,25,29)(H,30,31)
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Boehringer Ingelheim Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of human MMP13 expressed in Escherichia coli after 30 mins by fluorimetry


J Med Chem 54: 8174-87 (2011)


Article DOI: 10.1021/jm201129m
BindingDB Entry DOI: 10.7270/Q2C53M9C
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
C-C chemokine receptor type 10


(Homo sapiens)
BDBM50198921
PNG
(CHEMBL3889627)
Show SMILES CC1CCN(CC1)C(=O)C(CCn1cccc1C#N)NS(=O)(=O)c1cccc2[nH]ccc12
Show InChI InChI=1S/C23H27N5O3S/c1-17-8-13-28(14-9-17)23(29)21(10-15-27-12-3-4-18(27)16-24)26-32(30,31)22-6-2-5-20-19(22)7-11-25-20/h2-7,11-12,17,21,25-26H,8-10,13-15H2,1H3
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n/an/a 1n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR10 expressed in CHOK1 cells coexpressing aequorin/Galphaq assessed as inhibition of human CCL28-dependent calcium flu...


Bioorg Med Chem Lett 26: 5277-5283 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.047
BindingDB Entry DOI: 10.7270/Q2KD20WF
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (human))
BDBM217345
PNG
(US9303018, 18)
Show SMILES C[C@H](O)C(=O)N1CCN(Cc2cnc3cc(Oc4ccc(cn4)-c4ccn[nH]4)ccc3c2)CC1
Show InChI InChI=1S/C25H26N6O3/c1-17(32)25(33)31-10-8-30(9-11-31)16-18-12-19-2-4-21(13-23(19)26-14-18)34-24-5-3-20(15-27-24)22-6-7-28-29-22/h2-7,12-15,17,32H,8-11,16H2,1H3,(H,28,29)/t17-/m0/s1
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The compounds of the invention are assessed for the ability to interact with human LTA4 hydrolase in an enzymatic assay that measures the ability of ...


US Patent US9303018 (2016)


BindingDB Entry DOI: 10.7270/Q2CR5S6Q
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (Human))
BDBM50078118
PNG
(CHEMBL3417524)
Show SMILES CN(C)C(=O)Cn1cc(cn1)-c1nc(no1)[C@](C)(C1CC1)c1ccc(cc1)-c1ccc(N)nc1
Show InChI InChI=1S/C25H27N7O2/c1-25(20-9-10-20,19-7-4-16(5-8-19)17-6-11-21(26)27-12-17)24-29-23(34-30-24)18-13-28-32(14-18)15-22(33)31(2)3/h4-8,11-14,20H,9-10,15H2,1-3H3,(H2,26,27)/t25-/m0/s1
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125I]-L-691831 from human FLAP expressed in insect SF9 cell membranes after 2 hrs by Topcount analysis


J Med Chem 58: 1669-90 (2015)


Article DOI: 10.1021/jm501185j
BindingDB Entry DOI: 10.7270/Q2SB47GW
More data for this
Ligand-Target Pair
Matrix metallopeptidase 13 (MMP13)


(Mus musculus (Mouse))
BDBM126738
PNG
(US8785489, 5-methyl-4-[2-(3-methyl-1,2,4-oxadiazol...)
Show SMILES Cc1noc(n1)-c1cc2cc(ccc2[nH]1)-c1nc([nH]c1C)C(=O)NCC1CCOCC1
Show InChI InChI=1S/C22H24N6O3/c1-12-19(27-20(24-12)21(29)23-11-14-5-7-30-8-6-14)15-3-4-17-16(9-15)10-18(26-17)22-25-13(2)28-31-22/h3-4,9-10,14,26H,5-8,11H2,1-2H3,(H,23,29)(H,24,27)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit us...


US Patent US8785489 (2014)


BindingDB Entry DOI: 10.7270/Q24B300F
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (human))
BDBM217343
PNG
(US9303018, 16)
Show SMILES CN(CC1CN(C1)C(C)=O)Cc1cnc2cc(Oc3ccc(cn3)-c3ccn[nH]3)ccc2c1
Show InChI InChI=1S/C25H26N6O2/c1-17(32)31-15-19(16-31)14-30(2)13-18-9-20-3-5-22(10-24(20)26-11-18)33-25-6-4-21(12-27-25)23-7-8-28-29-23/h3-12,19H,13-16H2,1-2H3,(H,28,29)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The compounds of the invention are assessed for the ability to interact with human LTA4 hydrolase in an enzymatic assay that measures the ability of ...


US Patent US9303018 (2016)


BindingDB Entry DOI: 10.7270/Q2CR5S6Q
More data for this
Ligand-Target Pair
Matrix metallopeptidase 13 (MMP13)


(Mus musculus (Mouse))
BDBM126739
PNG
(US8785489, 5-methyl-4-[2-(3-methyl-1,2,4-oxadiazol...)
Show SMILES Cc1noc(n1)-c1cc2cc(ccc2[nH]1)-c1nc([nH]c1C)C(=O)NCc1ccnnc1
Show InChI InChI=1S/C21H18N8O2/c1-11-18(28-19(25-11)20(30)22-9-13-5-6-23-24-10-13)14-3-4-16-15(7-14)8-17(27-16)21-26-12(2)29-31-21/h3-8,10,27H,9H2,1-2H3,(H,22,30)(H,25,28)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit us...


US Patent US8785489 (2014)


BindingDB Entry DOI: 10.7270/Q24B300F
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (Human))
BDBM50078123
PNG
(CHEMBL3417526)
Show SMILES CN(C)C(=O)Cn1cc(cn1)-c1nc(no1)[C@](C)(C1CC1)c1ccc(cc1)-c1cnc(N)cn1
Show InChI InChI=1S/C24H26N8O2/c1-24(18-8-9-18,17-6-4-15(5-7-17)19-11-27-20(25)12-26-19)23-29-22(34-30-23)16-10-28-32(13-16)14-21(33)31(2)3/h4-7,10-13,18H,8-9,14H2,1-3H3,(H2,25,27)/t24-/m0/s1
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125I]-L-691831 from human FLAP expressed in insect SF9 cell membranes after 2 hrs by Topcount analysis


J Med Chem 58: 1669-90 (2015)


Article DOI: 10.1021/jm501185j
BindingDB Entry DOI: 10.7270/Q2SB47GW
More data for this
Ligand-Target Pair
C-C chemokine receptor type 10


(Homo sapiens)
BDBM50198921
PNG
(CHEMBL3889627)
Show SMILES CC1CCN(CC1)C(=O)C(CCn1cccc1C#N)NS(=O)(=O)c1cccc2[nH]ccc12
Show InChI InChI=1S/C23H27N5O3S/c1-17-8-13-28(14-9-17)23(29)21(10-15-27-12-3-4-18(27)16-24)26-32(30,31)22-6-2-5-20-19(22)7-11-25-20/h2-7,11-12,17,21,25-26H,8-10,13-15H2,1H3
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR10 expressed in CHOK1 cells coexpressing aequorin/Galphaq assessed as inhibition of human CCL28-dependent calcium flu...


Bioorg Med Chem Lett 26: 5277-5283 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.047
BindingDB Entry DOI: 10.7270/Q2KD20WF
More data for this
Ligand-Target Pair
Matrix metallopeptidase 13 (MMP13)


(Mus musculus (Mouse))
BDBM126740
PNG
(US8785489, N-[(2-aminopyridin-4-yl)methyl]-4-methy...)
Show SMILES Cc1noc(n1)-c1cc2cc(ccc2[nH]1)-c1nc([nH]c1C)C(=O)NCc1ccnc(N)c1
Show InChI InChI=1S/C22H20N8O2/c1-11-19(29-20(26-11)21(31)25-10-13-5-6-24-18(23)7-13)14-3-4-16-15(8-14)9-17(28-16)22-27-12(2)30-32-22/h3-9,28H,10H2,1-2H3,(H2,23,24)(H,25,31)(H,26,29)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit us...


US Patent US8785489 (2014)


BindingDB Entry DOI: 10.7270/Q24B300F
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (human))
BDBM217337
PNG
(US9303018, 10)
Show SMILES CN(Cc1cnc2cc(Oc3ccc(cn3)-c3ccn[nH]3)ccc2c1)[C@H]1CCN(C1)C(=O)CO
Show InChI InChI=1S/C25H26N6O3/c1-30(20-7-9-31(15-20)25(33)16-32)14-17-10-18-2-4-21(11-23(18)26-12-17)34-24-5-3-19(13-27-24)22-6-8-28-29-22/h2-6,8,10-13,20,32H,7,9,14-16H2,1H3,(H,28,29)/t20-/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The compounds of the invention are assessed for the ability to interact with human LTA4 hydrolase in an enzymatic assay that measures the ability of ...


US Patent US9303018 (2016)


BindingDB Entry DOI: 10.7270/Q2CR5S6Q
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (Human))
BDBM50078080
PNG
(CHEMBL3417520)
Show SMILES Cn1cc(cn1)-c1nc(no1)[C@](C)(C1CC1)c1ccc(cc1)-c1cnc(N)nc1
Show InChI InChI=1S/C21H21N7O/c1-21(17-7-8-17,19-26-18(29-27-19)15-11-25-28(2)12-15)16-5-3-13(4-6-16)14-9-23-20(22)24-10-14/h3-6,9-12,17H,7-8H2,1-2H3,(H2,22,23,24)/t21-/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125I]-L-691831 from human FLAP expressed in insect SF9 cell membranes after 2 hrs by Topcount analysis


J Med Chem 58: 1669-90 (2015)


Article DOI: 10.1021/jm501185j
BindingDB Entry DOI: 10.7270/Q2SB47GW
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (Human))
BDBM50078053
PNG
(CHEMBL3417414)
Show SMILES Nc1ncc(cn1)-c1ccc(cc1)C1(CCC1)c1noc(n1)-c1ccccc1
Show InChI InChI=1S/C22H19N5O/c23-21-24-13-17(14-25-21)15-7-9-18(10-8-15)22(11-4-12-22)20-26-19(28-27-20)16-5-2-1-3-6-16/h1-3,5-10,13-14H,4,11-12H2,(H2,23,24,25)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125I]-L-691831 from human FLAP expressed in insect SF9 cell membranes after 2 hrs by Topcount analysis


J Med Chem 58: 1669-90 (2015)


Article DOI: 10.1021/jm501185j
BindingDB Entry DOI: 10.7270/Q2SB47GW
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (human))
BDBM217331
PNG
(US9303018, 4)
Show SMILES COCC(=O)N1CCN(Cc2cnc3cc(Oc4ccc(cn4)-c4ccn[nH]4)ccc3c2)CC1
Show InChI InChI=1S/C25H26N6O3/c1-33-17-25(32)31-10-8-30(9-11-31)16-18-12-19-2-4-21(13-23(19)26-14-18)34-24-5-3-20(15-27-24)22-6-7-28-29-22/h2-7,12-15H,8-11,16-17H2,1H3,(H,28,29)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The compounds of the invention are assessed for the ability to interact with human LTA4 hydrolase in an enzymatic assay that measures the ability of ...


US Patent US9303018 (2016)


BindingDB Entry DOI: 10.7270/Q2CR5S6Q
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (human))
BDBM217346
PNG
(US9303018, 19)
Show SMILES CN(C)C(=O)C1CCN(Cc2cnc3cc(Oc4ccc(cn4)-c4ccn[nH]4)ccc3c2)CC1
Show InChI InChI=1S/C26H28N6O2/c1-31(2)26(33)19-8-11-32(12-9-19)17-18-13-20-3-5-22(14-24(20)27-15-18)34-25-6-4-21(16-28-25)23-7-10-29-30-23/h3-7,10,13-16,19H,8-9,11-12,17H2,1-2H3,(H,29,30)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The compounds of the invention are assessed for the ability to interact with human LTA4 hydrolase in an enzymatic assay that measures the ability of ...


US Patent US9303018 (2016)


BindingDB Entry DOI: 10.7270/Q2CR5S6Q
More data for this
Ligand-Target Pair
Matrix metallopeptidase 13 (MMP13)


(Mus musculus (Mouse))
BDBM126741
PNG
(US8785489, 4-{[({1-methyl-5-[2-(1-methyl-1H-pyrazo...)
Show SMILES Cn1cc(cn1)-c1cc2cc(ccc2[nH]1)-c1cc(nn1C)C(=O)NCc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C25H22N6O3/c1-30-14-19(13-27-30)21-10-18-9-17(7-8-20(18)28-21)23-11-22(29-31(23)2)24(32)26-12-15-3-5-16(6-4-15)25(33)34/h3-11,13-14,28H,12H2,1-2H3,(H,26,32)(H,33,34)
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n/an/a 1.5n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit us...


US Patent US8785489 (2014)


BindingDB Entry DOI: 10.7270/Q24B300F
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (human))
BDBM217347
PNG
(US9303018, 20)
Show SMILES CC(C)(O)C(=O)N1CCN(Cc2cnc3cc(Oc4ccc(cn4)-c4ccn[nH]4)ccc3c2)CC1
Show InChI InChI=1S/C26H28N6O3/c1-26(2,34)25(33)32-11-9-31(10-12-32)17-18-13-19-3-5-21(14-23(19)27-15-18)35-24-6-4-20(16-28-24)22-7-8-29-30-22/h3-8,13-16,34H,9-12,17H2,1-2H3,(H,29,30)
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n/an/a 1.60n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The compounds of the invention are assessed for the ability to interact with human LTA4 hydrolase in an enzymatic assay that measures the ability of ...


US Patent US9303018 (2016)


BindingDB Entry DOI: 10.7270/Q2CR5S6Q
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (Human))
BDBM50078078
PNG
(CHEMBL3417518)
Show SMILES CC(C)[C@@](C)(c1noc(n1)-c1cnn(C)c1)c1ccc(cc1)-c1cnc(N)nc1
Show InChI InChI=1S/C21H23N7O/c1-13(2)21(3,19-26-18(29-27-19)16-11-25-28(4)12-16)17-7-5-14(6-8-17)15-9-23-20(22)24-10-15/h5-13H,1-4H3,(H2,22,23,24)/t21-/m1/s1
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n/an/a 1.60n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125I]-L-691831 from human FLAP expressed in insect SF9 cell membranes after 2 hrs by Topcount analysis


J Med Chem 58: 1669-90 (2015)


Article DOI: 10.1021/jm501185j
BindingDB Entry DOI: 10.7270/Q2SB47GW
More data for this
Ligand-Target Pair
Matrix metallopeptidase 13 (MMP13)


(Mus musculus (Mouse))
BDBM126742
PNG
(US8785489, 4-[({[1-methyl-5-(2-pyrimidin-2-yl-1H-i...)
Show SMILES Cn1nc(cc1-c1ccc2[nH]c(cc2c1)-c1ncccn1)C(=O)NCc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C25H20N6O3/c1-31-22(13-21(30-31)24(32)28-14-15-3-5-16(6-4-15)25(33)34)17-7-8-19-18(11-17)12-20(29-19)23-26-9-2-10-27-23/h2-13,29H,14H2,1H3,(H,28,32)(H,33,34)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The EnzoLyte 520 Generic MMP Assay Kit (AnaSpec Inc.) can detect the activity of several MMPs including MMP-1, 2, 3, 7, 8, 9, 13, and 14. This kit us...


US Patent US8785489 (2014)


BindingDB Entry DOI: 10.7270/Q24B300F
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (human))
BDBM217348
PNG
(US9303018, 21)
Show SMILES CC(C)(C)C(=O)N1CCN(Cc2cnc3cc(Oc4ccc(cn4)-c4ccn[nH]4)ccc3c2)CC1
Show InChI InChI=1S/C27H30N6O2/c1-27(2,3)26(34)33-12-10-32(11-13-33)18-19-14-20-4-6-22(15-24(20)28-16-19)35-25-7-5-21(17-29-25)23-8-9-30-31-23/h4-9,14-17H,10-13,18H2,1-3H3,(H,30,31)
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n/an/a 1.70n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The compounds of the invention are assessed for the ability to interact with human LTA4 hydrolase in an enzymatic assay that measures the ability of ...


US Patent US9303018 (2016)


BindingDB Entry DOI: 10.7270/Q2CR5S6Q
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (human))
BDBM217344
PNG
(US9303018, 17)
Show SMILES O[C@@H]1CCN(Cc2cnc3cc(Oc4ccc(cn4)-c4ccn[nH]4)ccc3c2)C1
Show InChI InChI=1S/C22H21N5O2/c28-18-6-8-27(14-18)13-15-9-16-1-3-19(10-21(16)23-11-15)29-22-4-2-17(12-24-22)20-5-7-25-26-20/h1-5,7,9-12,18,28H,6,8,13-14H2,(H,25,26)/t18-/m1/s1
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The compounds of the invention are assessed for the ability to interact with human LTA4 hydrolase in an enzymatic assay that measures the ability of ...


US Patent US9303018 (2016)


BindingDB Entry DOI: 10.7270/Q2CR5S6Q
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (Human))
BDBM50078119
PNG
(CHEMBL3417525)
Show SMILES CN(C)C(=O)Cn1cc(cn1)-c1nc(no1)[C@](C)(C1CC1)c1ccc(cc1)-c1cnc(N)nc1
Show InChI InChI=1S/C24H26N8O2/c1-24(19-8-9-19,18-6-4-15(5-7-18)16-10-26-23(25)27-11-16)22-29-21(34-30-22)17-12-28-32(13-17)14-20(33)31(2)3/h4-7,10-13,19H,8-9,14H2,1-3H3,(H2,25,26,27)/t24-/m0/s1
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125I]-L-691831 from human FLAP expressed in insect SF9 cell membranes after 2 hrs by Topcount analysis


J Med Chem 58: 1669-90 (2015)


Article DOI: 10.1021/jm501185j
BindingDB Entry DOI: 10.7270/Q2SB47GW
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (human))
BDBM217339
PNG
(US9303018, 12)
Show SMILES CN([C@@H]1CCN(Cc2cnc3cc(Oc4ccc(cn4)-c4ccn[nH]4)ccc3c2)C1)C(=O)CO
Show InChI InChI=1S/C25H26N6O3/c1-30(25(33)16-32)20-7-9-31(15-20)14-17-10-18-2-4-21(11-23(18)26-12-17)34-24-5-3-19(13-27-24)22-6-8-28-29-22/h2-6,8,10-13,20,32H,7,9,14-16H2,1H3,(H,28,29)/t20-/m1/s1
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n/an/a 1.80n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The compounds of the invention are assessed for the ability to interact with human LTA4 hydrolase in an enzymatic assay that measures the ability of ...


US Patent US9303018 (2016)


BindingDB Entry DOI: 10.7270/Q2CR5S6Q
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (human))
BDBM217333
PNG
(US9303018, 6)
Show SMILES O=C1OCCN1C1CCN(Cc2cnc3cc(Oc4ccc(cn4)-c4ccn[nH]4)ccc3c2)CC1
Show InChI InChI=1S/C26H26N6O3/c33-26-32(11-12-34-26)21-6-9-31(10-7-21)17-18-13-19-1-3-22(14-24(19)27-15-18)35-25-4-2-20(16-28-25)23-5-8-29-30-23/h1-5,8,13-16,21H,6-7,9-12,17H2,(H,29,30)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The compounds of the invention are assessed for the ability to interact with human LTA4 hydrolase in an enzymatic assay that measures the ability of ...


US Patent US9303018 (2016)


BindingDB Entry DOI: 10.7270/Q2CR5S6Q
More data for this
Ligand-Target Pair
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