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Compile Data Set for Download or QSAR

Found 381 hits with Last Name = 'hardy' and Initial = 'g'   
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
Leukocyte elastase


(Homo sapiens (Human))
BDBM50118030
PNG
(4-(5-Cyclopropylaminomethyl-pyrazine-2-carbonyl)-3...)
Show SMILES CC(C)[C@H]1[C@H]2[C@@H](CCN2C(=O)c2cnc(CNC3CC3)cn2)N(C1=O)S(C)(=O)=O
Show InChI InChI=1S/C19H27N5O4S/c1-11(2)16-17-15(24(19(16)26)29(3,27)28)6-7-23(17)18(25)14-10-21-13(9-22-14)8-20-12-4-5-12/h9-12,15-17,20H,4-8H2,1-3H3/t15-,16+,17-/m1/s1
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0.0140n/an/an/an/an/an/an/an/a



GSK

Curated by ChEMBL


Assay Description
The compound was evaluated for its binding affinity towards human neutrophil elastase (HNE)


J Med Chem 45: 3878-90 (2002)


BindingDB Entry DOI: 10.7270/Q2HM596S
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50118028
PNG
(3-Isopropyl-1-methanesulfonyl-4-(2-pyrrolidin-1-yl...)
Show SMILES CC(C)[C@H]1[C@H]2[C@@H](CCN2C(=O)c2coc(CN3CCCC3)n2)N(C1=O)S(C)(=O)=O
Show InChI InChI=1S/C19H28N4O5S/c1-12(2)16-17-14(23(19(16)25)29(3,26)27)6-9-22(17)18(24)13-11-28-15(20-13)10-21-7-4-5-8-21/h11-12,14,16-17H,4-10H2,1-3H3/t14-,16+,17-/m1/s1
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0.160n/an/an/an/an/an/an/an/a



GSK

Curated by ChEMBL


Assay Description
The compound was evaluated for its binding affinity towards human neutrophil elastase (HNE)


J Med Chem 45: 3878-90 (2002)


BindingDB Entry DOI: 10.7270/Q2HM596S
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50118028
PNG
(3-Isopropyl-1-methanesulfonyl-4-(2-pyrrolidin-1-yl...)
Show SMILES CC(C)[C@H]1[C@H]2[C@@H](CCN2C(=O)c2coc(CN3CCCC3)n2)N(C1=O)S(C)(=O)=O
Show InChI InChI=1S/C19H28N4O5S/c1-12(2)16-17-14(23(19(16)25)29(3,26)27)6-9-22(17)18(24)13-11-28-15(20-13)10-21-7-4-5-8-21/h11-12,14,16-17H,4-10H2,1-3H3/t14-,16+,17-/m1/s1
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0.160n/an/an/an/a 4.90 3.05E+4n/an/a



GSK

Curated by ChEMBL


Assay Description
The compound was evaluated for its inhibitory activity against human neutrophil elastase (HNE) using whole blood assay


J Med Chem 45: 3878-90 (2002)


BindingDB Entry DOI: 10.7270/Q2HM596S
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50118029
PNG
(3-Isopropyl-1-methanesulfonyl-4-(4-piperidin-1-yl-...)
Show SMILES Cl.[H][C@@]12CCN(C(=O)\C=C\CN3CCCCC3)[C@@]1([H])[C@H](C(C)C)C(=O)N2S(C)(=O)=O |r|
Show InChI InChI=1S/C19H31N3O4S/c1-14(2)17-18-15(22(19(17)24)27(3,25)26)9-13-21(18)16(23)8-7-12-20-10-5-4-6-11-20/h7-8,14-15,17-18H,4-6,9-13H2,1-3H3/b8-7+/t15-,17+,18-/m1/s1
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0.310n/an/an/an/an/an/an/an/a



GSK

Curated by ChEMBL


Assay Description
The compound was evaluated for its binding affinity towards human neutrophil elastase (HNE)


J Med Chem 45: 3878-90 (2002)


BindingDB Entry DOI: 10.7270/Q2HM596S
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50118029
PNG
(3-Isopropyl-1-methanesulfonyl-4-(4-piperidin-1-yl-...)
Show SMILES Cl.[H][C@@]12CCN(C(=O)\C=C\CN3CCCCC3)[C@@]1([H])[C@H](C(C)C)C(=O)N2S(C)(=O)=O |r|
Show InChI InChI=1S/C19H31N3O4S/c1-14(2)17-18-15(22(19(17)24)27(3,25)26)9-13-21(18)16(23)8-7-12-20-10-5-4-6-11-20/h7-8,14-15,17-18H,4-6,9-13H2,1-3H3/b8-7+/t15-,17+,18-/m1/s1
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0.310n/an/an/an/a 0.00000207 6.63E+3n/an/a



GSK

Curated by ChEMBL


Assay Description
The compound was evaluated for its inhibitory activity against human neutrophil elastase (HNE) using whole blood assay


J Med Chem 45: 3878-90 (2002)


BindingDB Entry DOI: 10.7270/Q2HM596S
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50118027
PNG
(4-[1-(2,2-Dimethyl-propyl)-azetidine-3-carbonyl]-3...)
Show SMILES CC(C)[C@H]1[C@H]2[C@@H](CCN2C(=O)C2CN(CC(C)(C)C)C2)N(C1=O)S(C)(=O)=O
Show InChI InChI=1S/C19H33N3O4S/c1-12(2)15-16-14(22(18(15)24)27(6,25)26)7-8-21(16)17(23)13-9-20(10-13)11-19(3,4)5/h12-16H,7-11H2,1-6H3/t14-,15+,16-/m1/s1
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1.70n/an/an/an/an/an/an/an/a



GSK

Curated by ChEMBL


Assay Description
The compound was evaluated for its binding affinity towards human neutrophil elastase (HNE)


J Med Chem 45: 3878-90 (2002)


BindingDB Entry DOI: 10.7270/Q2HM596S
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50118027
PNG
(4-[1-(2,2-Dimethyl-propyl)-azetidine-3-carbonyl]-3...)
Show SMILES CC(C)[C@H]1[C@H]2[C@@H](CCN2C(=O)C2CN(CC(C)(C)C)C2)N(C1=O)S(C)(=O)=O
Show InChI InChI=1S/C19H33N3O4S/c1-12(2)15-16-14(22(18(15)24)27(6,25)26)7-8-21(16)17(23)13-9-20(10-13)11-19(3,4)5/h12-16H,7-11H2,1-6H3/t14-,15+,16-/m1/s1
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1.73n/an/an/an/a 0.0000109 6.31E+3n/an/a



GSK

Curated by ChEMBL


Assay Description
The compound was evaluated for its inhibitory activity against human neutrophil elastase (HNE) using whole blood assay


J Med Chem 45: 3878-90 (2002)


BindingDB Entry DOI: 10.7270/Q2HM596S
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50096484
PNG
((4S,6R)-6-Allyl-4-(naphthalene-2-sulfonyl)-5-oxo-h...)
Show SMILES [H][C@]12CCN(C(=O)OCc3ccccc3)[C@]1([H])[C@@H](CC=C)C(=O)N2S(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C27H26N2O5S/c1-2-8-23-25-24(15-16-28(25)27(31)34-18-19-9-4-3-5-10-19)29(26(23)30)35(32,33)22-14-13-20-11-6-7-12-21(20)17-22/h2-7,9-14,17,23-25H,1,8,15-16,18H2/t23-,24+,25-/m1/s1
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n/an/a 0.0360n/an/an/an/an/an/a



Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human neutrophil elastase (HNE)


Bioorg Med Chem Lett 11: 243-6 (2001)


BindingDB Entry DOI: 10.7270/Q2K074SH
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50354851
PNG
(FLUTICASONE FUROATE | Veramyst)
Show SMILES C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)SCF |r,c:12,t:8|
Show InChI InChI=1S/C27H29F3O6S/c1-14-9-16-17-11-19(29)18-10-15(31)6-7-24(18,2)26(17,30)21(32)12-25(16,3)27(14,23(34)37-13-28)36-22(33)20-5-4-8-35-20/h4-8,10,14,16-17,19,21,32H,9,11-13H2,1-3H3/t14-,16+,17+,19+,21+,24+,25+,26+,27+/m1/s1
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n/an/a 0.0398n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at GR in human A549 cells by NF-kappaB transrepression assay


Bioorg Med Chem Lett 19: 4846-50 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.020
BindingDB Entry DOI: 10.7270/Q2RR20HH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Leukocyte elastase


(Homo sapiens (Human))
BDBM50066997
PNG
((3aS,6R)-6-Allyl-4-methanesulfonyl-5-oxo-hexahydro...)
Show SMILES [H][C@]12CCN(C(=O)OCc3ccccc3)[C@]1([H])[C@@H](CC=C)C(=O)N2S(C)(=O)=O
Show InChI InChI=1S/C18H22N2O5S/c1-3-7-14-16-15(20(17(14)21)26(2,23)24)10-11-19(16)18(22)25-12-13-8-5-4-6-9-13/h3-6,8-9,14-16H,1,7,10-12H2,2H3/t14-,15+,16-/m1/s1
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n/an/a 0.0470n/an/an/an/an/an/a



Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human neutrophil elastase (HNE)


Bioorg Med Chem Lett 11: 243-6 (2001)


BindingDB Entry DOI: 10.7270/Q2K074SH
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50414604
PNG
(CHEMBL551816)
Show SMILES CCN(CC(O)(CNc1cccc2n(ncc12)-c1ccc(F)cc1)C(F)(F)F)C(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C26H22Cl2F4N4O2/c1-2-35(24(37)23-19(27)5-3-6-20(23)28)15-25(38,26(30,31)32)14-33-21-7-4-8-22-18(21)13-34-36(22)17-11-9-16(29)10-12-17/h3-13,33,38H,2,14-15H2,1H3
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n/an/a 0.0794n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at GR in human A549 cells by NF-kappaB transrepression assay


Bioorg Med Chem Lett 19: 4846-50 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.020
BindingDB Entry DOI: 10.7270/Q2RR20HH
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50414609
PNG
(CHEMBL550730)
Show SMILES CCN(CC(O)(CNc1cccc2n(ncc12)-c1ccc(F)cc1)C(F)(F)F)C(=O)c1ccccc1F
Show InChI InChI=1S/C26H23F5N4O2/c1-2-34(24(36)19-6-3-4-7-21(19)28)16-25(37,26(29,30)31)15-32-22-8-5-9-23-20(22)14-33-35(23)18-12-10-17(27)11-13-18/h3-14,32,37H,2,15-16H2,1H3
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n/an/a 0.126n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at GR in human A549 cells by NF-kappaB transrepression assay


Bioorg Med Chem Lett 19: 4846-50 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.020
BindingDB Entry DOI: 10.7270/Q2RR20HH
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50414604
PNG
(CHEMBL551816)
Show SMILES CCN(CC(O)(CNc1cccc2n(ncc12)-c1ccc(F)cc1)C(F)(F)F)C(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C26H22Cl2F4N4O2/c1-2-35(24(37)23-19(27)5-3-6-20(23)28)15-25(38,26(30,31)32)14-33-21-7-4-8-22-18(21)13-34-36(22)17-11-9-16(29)10-12-17/h3-13,33,38H,2,14-15H2,1H3
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n/an/a 0.126n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at GR in human A549 cells by NF-kappaB transrepression assay


Bioorg Med Chem Lett 19: 4846-50 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.020
BindingDB Entry DOI: 10.7270/Q2RR20HH
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50414609
PNG
(CHEMBL550730)
Show SMILES CCN(CC(O)(CNc1cccc2n(ncc12)-c1ccc(F)cc1)C(F)(F)F)C(=O)c1ccccc1F
Show InChI InChI=1S/C26H23F5N4O2/c1-2-34(24(36)19-6-3-4-7-21(19)28)16-25(37,26(29,30)31)15-32-22-8-5-9-23-20(22)14-33-35(23)18-12-10-17(27)11-13-18/h3-14,32,37H,2,15-16H2,1H3
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n/an/a 0.200n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at GR in human A549 cells by NF-kappaB transrepression assay


Bioorg Med Chem Lett 19: 4846-50 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.020
BindingDB Entry DOI: 10.7270/Q2RR20HH
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50414610
PNG
(CHEMBL564160)
Show SMILES CCN(CC(O)(CNc1cc(C)cc2n(ncc12)-c1ccc(F)cc1)C(F)(F)F)C(=O)c1ccccc1F
Show InChI InChI=1S/C27H25F5N4O2/c1-3-35(25(37)20-6-4-5-7-22(20)29)16-26(38,27(30,31)32)15-33-23-12-17(2)13-24-21(23)14-34-36(24)19-10-8-18(28)9-11-19/h4-14,33,38H,3,15-16H2,1-2H3
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n/an/a 0.200n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at GR in human A549 cells by NF-kappaB transrepression assay


Bioorg Med Chem Lett 19: 4846-50 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.020
BindingDB Entry DOI: 10.7270/Q2RR20HH
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50414611
PNG
(CHEMBL560797)
Show SMILES CCN(CC(O)(CNc1cc(C)cc2n(ncc12)-c1ccccc1)C(F)(F)F)C(=O)c1ccccc1F
Show InChI InChI=1S/C27H26F4N4O2/c1-3-34(25(36)20-11-7-8-12-22(20)28)17-26(37,27(29,30)31)16-32-23-13-18(2)14-24-21(23)15-33-35(24)19-9-5-4-6-10-19/h4-15,32,37H,3,16-17H2,1-2H3
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n/an/a 0.251n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at GR in human A549 cells by NF-kappaB transrepression assay


Bioorg Med Chem Lett 19: 4846-50 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.020
BindingDB Entry DOI: 10.7270/Q2RR20HH
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50414607
PNG
(CHEMBL563812)
Show SMILES CCN(CC(O)(CNc1cccc2n(ncc12)-c1ccc(F)cc1)C(F)(F)F)C(=O)c1ccccc1Cl
Show InChI InChI=1S/C26H23ClF4N4O2/c1-2-34(24(36)19-6-3-4-7-21(19)27)16-25(37,26(29,30)31)15-32-22-8-5-9-23-20(22)14-33-35(23)18-12-10-17(28)11-13-18/h3-14,32,37H,2,15-16H2,1H3
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n/an/a 0.251n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at GR in human A549 cells by NF-kappaB transrepression assay


Bioorg Med Chem Lett 19: 4846-50 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.020
BindingDB Entry DOI: 10.7270/Q2RR20HH
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50414612
PNG
(CHEMBL559115)
Show SMILES CCN(CC(O)(CNc1cccc2n(ncc12)-c1ccccc1)C(F)(F)F)C(=O)c1ccccc1F
Show InChI InChI=1S/C26H24F4N4O2/c1-2-33(24(35)19-11-6-7-12-21(19)27)17-25(36,26(28,29)30)16-31-22-13-8-14-23-20(22)15-32-34(23)18-9-4-3-5-10-18/h3-15,31,36H,2,16-17H2,1H3
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n/an/a 0.316n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at GR in human A549 cells by NF-kappaB transrepression assay


Bioorg Med Chem Lett 19: 4846-50 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.020
BindingDB Entry DOI: 10.7270/Q2RR20HH
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50414608
PNG
(CHEMBL550933)
Show SMILES CCN(CC(O)(CNc1cccc2n(ncc12)-c1ccc(F)cc1)C(F)(F)F)C(=O)c1ccccc1C
Show InChI InChI=1S/C27H26F4N4O2/c1-3-34(25(36)21-8-5-4-7-18(21)2)17-26(37,27(29,30)31)16-32-23-9-6-10-24-22(23)15-33-35(24)20-13-11-19(28)12-14-20/h4-15,32,37H,3,16-17H2,1-2H3
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n/an/a 0.316n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at GR in human A549 cells by NF-kappaB transrepression assay


Bioorg Med Chem Lett 19: 4846-50 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.020
BindingDB Entry DOI: 10.7270/Q2RR20HH
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50414605
PNG
(CHEMBL556231)
Show SMILES CCN(CC(O)(CNc1cccc2n(ncc12)-c1ccc(F)cc1)C(F)(F)F)C(=O)c1c(F)cccc1F
Show InChI InChI=1S/C26H22F6N4O2/c1-2-35(24(37)23-19(28)5-3-6-20(23)29)15-25(38,26(30,31)32)14-33-21-7-4-8-22-18(21)13-34-36(22)17-11-9-16(27)10-12-17/h3-13,33,38H,2,14-15H2,1H3
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n/an/a 0.316n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at GR in human A549 cells by NF-kappaB transrepression assay


Bioorg Med Chem Lett 19: 4846-50 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.020
BindingDB Entry DOI: 10.7270/Q2RR20HH
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50414613
PNG
(CHEMBL561475)
Show SMILES CCN(CC(O)(CNc1cc(C)cc2n(ncc12)-c1ccc(F)cc1)C(F)(F)F)C(=O)c1ccccc1
Show InChI InChI=1S/C27H26F4N4O2/c1-3-34(25(36)19-7-5-4-6-8-19)17-26(37,27(29,30)31)16-32-23-13-18(2)14-24-22(23)15-33-35(24)21-11-9-20(28)10-12-21/h4-15,32,37H,3,16-17H2,1-2H3
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n/an/a 0.398n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at GR in human A549 cells by NF-kappaB transrepression assay


Bioorg Med Chem Lett 19: 4846-50 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.020
BindingDB Entry DOI: 10.7270/Q2RR20HH
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50414615
PNG
(CHEMBL559942)
Show SMILES CCN(CC(O)(CNc1cc(C)cc2n(ncc12)-c1ccccc1)C(F)(F)F)C(=O)c1ccccc1
Show InChI InChI=1S/C27H27F3N4O2/c1-3-33(25(35)20-10-6-4-7-11-20)18-26(36,27(28,29)30)17-31-23-14-19(2)15-24-22(23)16-32-34(24)21-12-8-5-9-13-21/h4-16,31,36H,3,17-18H2,1-2H3
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n/an/a 0.398n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at GR in human A549 cells by NF-kappaB transrepression assay


Bioorg Med Chem Lett 19: 4846-50 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.020
BindingDB Entry DOI: 10.7270/Q2RR20HH
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50066999
PNG
((S)-3,3-Diethyl-2-[4-(4-methyl-piperazine-1-carbon...)
Show SMILES CCC[C@@H](NC(=O)N1[C@@H](Oc2ccc(cc2)C(=O)N2CCN(C)CC2)C(CC)(CC)C1=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C31H40N4O6/c1-5-8-24(22-11-14-25-26(19-22)40-20-39-25)32-30(38)35-28(37)31(6-2,7-3)29(35)41-23-12-9-21(10-13-23)27(36)34-17-15-33(4)16-18-34/h9-14,19,24,29H,5-8,15-18,20H2,1-4H3,(H,32,38)/t24-,29+/m1/s1
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n/an/a 0.450n/an/an/an/an/an/a



Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
In vitro inhibitory activity in human whole blood (HWB) elastase at a concentration of 10


Bioorg Med Chem Lett 11: 243-6 (2001)


BindingDB Entry DOI: 10.7270/Q2K074SH
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50423193
PNG
(CHEMBL235208)
Show SMILES COc1ccc(F)cc1C(C)(C)CC(O)(CNC(=O)c1cnn(c1N)-c1ccc(F)cc1)C(F)(F)F
Show InChI InChI=1S/C24H25F5N4O3/c1-22(2,18-10-15(26)6-9-19(18)36-3)12-23(35,24(27,28)29)13-31-21(34)17-11-32-33(20(17)30)16-7-4-14(25)5-8-16/h4-11,35H,12-13,30H2,1-3H3,(H,31,34)
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n/an/a 0.460n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay


Bioorg Med Chem Lett 17: 4737-45 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.066
BindingDB Entry DOI: 10.7270/Q2KD206G
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50423193
PNG
(CHEMBL235208)
Show SMILES COc1ccc(F)cc1C(C)(C)CC(O)(CNC(=O)c1cnn(c1N)-c1ccc(F)cc1)C(F)(F)F
Show InChI InChI=1S/C24H25F5N4O3/c1-22(2,18-10-15(26)6-9-19(18)36-3)12-23(35,24(27,28)29)13-31-21(34)17-11-32-33(20(17)30)16-7-4-14(25)5-8-16/h4-11,35H,12-13,30H2,1-3H3,(H,31,34)
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n/an/a 0.460n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay


Bioorg Med Chem Lett 17: 4737-45 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.066
BindingDB Entry DOI: 10.7270/Q2KD206G
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50411479
PNG
(CHEMBL238360)
Show SMILES Cc1ccc2c(NCC(O)(CC3(C)CCCc4ccccc34)C(F)(F)F)cccc2n1
Show InChI InChI=1S/C25H27F3N2O/c1-17-12-13-19-21(10-5-11-22(19)30-17)29-16-24(31,25(26,27)28)15-23(2)14-6-8-18-7-3-4-9-20(18)23/h3-5,7,9-13,29,31H,6,8,14-16H2,1-2H3
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n/an/a 0.501n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay


J Med Chem 50: 6519-34 (2007)


Article DOI: 10.1021/jm070778w
BindingDB Entry DOI: 10.7270/Q21R6RRR
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50414606
PNG
(CHEMBL550258)
Show SMILES CCN(CC(O)(CNc1cccc2n(ncc12)-c1ccc(F)cc1)C(F)(F)F)C(=O)c1c(C)cccc1C
Show InChI InChI=1S/C28H28F4N4O2/c1-4-35(26(37)25-18(2)7-5-8-19(25)3)17-27(38,28(30,31)32)16-33-23-9-6-10-24-22(23)15-34-36(24)21-13-11-20(29)12-14-21/h5-15,33,38H,4,16-17H2,1-3H3
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n/an/a 0.501n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at GR in human A549 cells by NF-kappaB transrepression assay


Bioorg Med Chem Lett 19: 4846-50 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.020
BindingDB Entry DOI: 10.7270/Q2RR20HH
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50096486
PNG
(CHEMBL2367646 | benzyl (3aS,6aR)-4-acetyl-6-allyl-...)
Show SMILES [H][C@]12CCN(C(=O)OCc3ccccc3)[C@]1([H])[C@@H](CC=C)C(=O)N2C(C)=O
Show InChI InChI=1S/C19H22N2O4/c1-3-7-15-17-16(21(13(2)22)18(15)23)10-11-20(17)19(24)25-12-14-8-5-4-6-9-14/h3-6,8-9,15-17H,1,7,10-12H2,2H3/t15-,16+,17-/m1/s1
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n/an/a 0.690n/an/an/an/an/an/a



Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human neutrophil elastase (HNE)


Bioorg Med Chem Lett 11: 243-6 (2001)


BindingDB Entry DOI: 10.7270/Q2K074SH
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50414618
PNG
(CHEMBL563595)
Show SMILES CCN(CC(O)(CNc1cccc2n(ncc12)-c1ccccc1)C(F)(F)F)C(=O)c1ccccc1
Show InChI InChI=1S/C26H25F3N4O2/c1-2-32(24(34)19-10-5-3-6-11-19)18-25(35,26(27,28)29)17-30-22-14-9-15-23-21(22)16-31-33(23)20-12-7-4-8-13-20/h3-16,30,35H,2,17-18H2,1H3
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n/an/a 0.794n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at GR in human A549 cells by NF-kappaB transrepression assay


Bioorg Med Chem Lett 19: 4846-50 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.020
BindingDB Entry DOI: 10.7270/Q2RR20HH
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50414614
PNG
(CHEMBL561276)
Show SMILES CCN(CC(O)(CNc1cccc2n(ncc12)-c1ccc(F)cc1)C(F)(F)F)C(=O)c1ccccc1
Show InChI InChI=1S/C26H24F4N4O2/c1-2-33(24(35)18-7-4-3-5-8-18)17-25(36,26(28,29)30)16-31-22-9-6-10-23-21(22)15-32-34(23)20-13-11-19(27)12-14-20/h3-15,31,36H,2,16-17H2,1H3
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n/an/a 0.794n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at GR in human A549 cells by NF-kappaB transrepression assay


Bioorg Med Chem Lett 19: 4846-50 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.020
BindingDB Entry DOI: 10.7270/Q2RR20HH
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50118028
PNG
(3-Isopropyl-1-methanesulfonyl-4-(2-pyrrolidin-1-yl...)
Show SMILES CC(C)[C@H]1[C@H]2[C@@H](CCN2C(=O)c2coc(CN3CCCC3)n2)N(C1=O)S(C)(=O)=O
Show InChI InChI=1S/C19H28N4O5S/c1-12(2)16-17-14(23(19(16)25)29(3,26)27)6-9-22(17)18(24)13-11-28-15(20-13)10-21-7-4-5-8-21/h11-12,14,16-17H,4-10H2,1-3H3/t14-,16+,17-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



GSK

Curated by ChEMBL


Assay Description
The compound was evaluated for its inhibitory activity against human neutrophil elastase (HNE)


J Med Chem 45: 3878-90 (2002)


BindingDB Entry DOI: 10.7270/Q2HM596S
More data for this
Ligand-Target Pair
Cathepsin G


(Homo sapiens (Human))
BDBM50118029
PNG
(3-Isopropyl-1-methanesulfonyl-4-(4-piperidin-1-yl-...)
Show SMILES Cl.[H][C@@]12CCN(C(=O)\C=C\CN3CCCCC3)[C@@]1([H])[C@H](C(C)C)C(=O)N2S(C)(=O)=O |r|
Show InChI InChI=1S/C19H31N3O4S/c1-14(2)17-18-15(22(19(17)24)27(3,25)26)9-13-21(18)16(23)8-7-12-20-10-5-4-6-11-20/h7-8,14-15,17-18H,4-6,9-13H2,1-3H3/b8-7+/t15-,17+,18-/m1/s1
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n/an/a<1n/an/an/an/an/an/a



GSK

Curated by ChEMBL


Assay Description
The compound was evaluated for its inhibitory activity against cathepsin G using selectivity assay


J Med Chem 45: 3878-90 (2002)


BindingDB Entry DOI: 10.7270/Q2HM596S
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50118029
PNG
(3-Isopropyl-1-methanesulfonyl-4-(4-piperidin-1-yl-...)
Show SMILES Cl.[H][C@@]12CCN(C(=O)\C=C\CN3CCCCC3)[C@@]1([H])[C@H](C(C)C)C(=O)N2S(C)(=O)=O |r|
Show InChI InChI=1S/C19H31N3O4S/c1-14(2)17-18-15(22(19(17)24)27(3,25)26)9-13-21(18)16(23)8-7-12-20-10-5-4-6-11-20/h7-8,14-15,17-18H,4-6,9-13H2,1-3H3/b8-7+/t15-,17+,18-/m1/s1
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n/an/a<1n/an/an/an/an/an/a



GSK

Curated by ChEMBL


Assay Description
The compound was evaluated for its inhibitory activity against trypsin using selectivity assay


J Med Chem 45: 3878-90 (2002)


BindingDB Entry DOI: 10.7270/Q2HM596S
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50096488
PNG
((1S,3R)-1-(Naphthalene-2-sulfonyl)-4-(3-piperidin-...)
Show SMILES Cl.[H][C@]12CCN(C(=O)CCN3CCCCC3)[C@]1([H])[C@@H](CCC)C(=O)N2S(=O)(=O)c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C27H35N3O4S.ClH/c1-2-8-23-26-24(13-18-29(26)25(31)14-17-28-15-6-3-7-16-28)30(27(23)32)35(33,34)22-12-11-20-9-4-5-10-21(20)19-22;/h4-5,9-12,19,23-24,26H,2-3,6-8,13-18H2,1H3;1H/t23-,24+,26-;/m1./s1
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Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Binding affinity for dopamine D4-like receptor labelled with [3H]YM-09151-2 in retina


Bioorg Med Chem Lett 11: 243-6 (2001)


BindingDB Entry DOI: 10.7270/Q2K074SH
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50156158
PNG
(CHEMBL3781244)
Show SMILES CN(C)CC(=O)Nc1cc(COc2ccc(NC(=O)Nc3cc(nn3-c3ccc(C)cc3)C(C)(C)C)c3ccccc23)ccn1
Show InChI InChI=1S/C35H39N7O3/c1-23-11-13-25(14-12-23)42-32(20-30(40-42)35(2,3)4)39-34(44)37-28-15-16-29(27-10-8-7-9-26(27)28)45-22-24-17-18-36-31(19-24)38-33(43)21-41(5)6/h7-20H,21-22H2,1-6H3,(H,36,38,43)(H2,37,39,44)
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Sygnature Discovery Limited

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38 alpha assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addi...


J Med Chem 59: 1727-46 (2016)


BindingDB Entry DOI: 10.7270/Q2319XRB
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM18207
PNG
((1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dih...)
Show SMILES [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C |c:28,t:24|
Show InChI InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay


Bioorg Med Chem Lett 17: 4737-45 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.066
BindingDB Entry DOI: 10.7270/Q2KD206G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM18207
PNG
((1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dih...)
Show SMILES [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C |c:28,t:24|
Show InChI InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at GR in human A549 cells by NF-kappaB transrepression assay


Bioorg Med Chem Lett 19: 4846-50 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.020
BindingDB Entry DOI: 10.7270/Q2RR20HH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50411481
PNG
(CHEMBL393349)
Show SMILES CC1(CC(O)(CNc2cccc3cnccc23)C(F)(F)F)CCCc2ccccc12
Show InChI InChI=1S/C24H25F3N2O/c1-22(12-5-8-17-6-2-3-9-20(17)22)15-23(30,24(25,26)27)16-29-21-10-4-7-18-14-28-13-11-19(18)21/h2-4,6-7,9-11,13-14,29-30H,5,8,12,15-16H2,1H3
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n/an/a 1.17n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay


J Med Chem 50: 6519-34 (2007)


Article DOI: 10.1021/jm070778w
BindingDB Entry DOI: 10.7270/Q21R6RRR
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM18207
PNG
((1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dih...)
Show SMILES [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C |c:28,t:24|
Show InChI InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
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n/an/a 1.17n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay


J Med Chem 50: 6519-34 (2007)


Article DOI: 10.1021/jm070778w
BindingDB Entry DOI: 10.7270/Q21R6RRR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50411047
PNG
(CHEMBL211441)
Show SMILES CCC(CC)C1(CC(O)(C(=O)Nc2ccc3c(c2)c(C)noc3=O)C(F)(F)F)CCCc2ccccc12
Show InChI InChI=1S/C28H31F3N2O4/c1-4-19(5-2)26(14-8-10-18-9-6-7-11-23(18)26)16-27(36,28(29,30)31)25(35)32-20-12-13-21-22(15-20)17(3)33-37-24(21)34/h6-7,9,11-13,15,19,36H,4-5,8,10,14,16H2,1-3H3,(H,32,35)
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n/an/a 1.20n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay


J Med Chem 50: 6519-34 (2007)


Article DOI: 10.1021/jm070778w
BindingDB Entry DOI: 10.7270/Q21R6RRR
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50411487
PNG
(CHEMBL236229)
Show SMILES CCC1(CC(O)(CNc2cccc3cnccc23)C(F)(F)F)CCCc2ccccc12
Show InChI InChI=1S/C25H27F3N2O/c1-2-23(13-6-9-18-7-3-4-10-21(18)23)16-24(31,25(26,27)28)17-30-22-11-5-8-19-15-29-14-12-20(19)22/h3-5,7-8,10-12,14-15,30-31H,2,6,9,13,16-17H2,1H3
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n/an/a 1.26n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay


J Med Chem 50: 6519-34 (2007)


Article DOI: 10.1021/jm070778w
BindingDB Entry DOI: 10.7270/Q21R6RRR
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50414623
PNG
(CHEMBL394168)
Show SMILES CCC1(CC(O)(CNC(=O)c2cnn(c2N)-c2ccccc2)C(F)(F)F)CCCc2ccccc12
Show InChI InChI=1S/C26H29F3N4O2/c1-2-24(14-8-10-18-9-6-7-13-21(18)24)16-25(35,26(27,28)29)17-31-23(34)20-15-32-33(22(20)30)19-11-4-3-5-12-19/h3-7,9,11-13,15,35H,2,8,10,14,16-17,30H2,1H3,(H,31,34)
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n/an/a 1.58n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at GR in human A549 cells by NF-kappaB transrepression assay


Bioorg Med Chem Lett 19: 4846-50 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.020
BindingDB Entry DOI: 10.7270/Q2RR20HH
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50411480
PNG
(CHEMBL398572)
Show SMILES CCC1(CC(O)(Cc2ccnc3ccccc23)C(F)(F)F)CCCc2ccccc12
Show InChI InChI=1S/C25H26F3NO/c1-2-23(14-7-9-18-8-3-5-11-21(18)23)17-24(30,25(26,27)28)16-19-13-15-29-22-12-6-4-10-20(19)22/h3-6,8,10-13,15,30H,2,7,9,14,16-17H2,1H3
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n/an/a 1.58n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay


J Med Chem 50: 6519-34 (2007)


Article DOI: 10.1021/jm070778w
BindingDB Entry DOI: 10.7270/Q21R6RRR
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50414623
PNG
(CHEMBL394168)
Show SMILES CCC1(CC(O)(CNC(=O)c2cnn(c2N)-c2ccccc2)C(F)(F)F)CCCc2ccccc12
Show InChI InChI=1S/C26H29F3N4O2/c1-2-24(14-8-10-18-9-6-7-13-21(18)24)16-25(35,26(27,28)29)17-31-23(34)20-15-32-33(22(20)30)19-11-4-3-5-12-19/h3-7,9,11-13,15,35H,2,8,10,14,16-17,30H2,1H3,(H,31,34)
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n/an/a 1.70n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay


Bioorg Med Chem Lett 17: 4737-45 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.066
BindingDB Entry DOI: 10.7270/Q2KD206G
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50411489
PNG
(CHEMBL238147)
Show SMILES CCC1(CC(O)(CNc2cccc3nc(C)ccc23)C(F)(F)F)CCCc2ccccc12
Show InChI InChI=1S/C26H29F3N2O/c1-3-24(15-7-9-19-8-4-5-10-21(19)24)16-25(32,26(27,28)29)17-30-22-11-6-12-23-20(22)14-13-18(2)31-23/h4-6,8,10-14,30,32H,3,7,9,15-17H2,1-2H3
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n/an/a 1.95n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay


J Med Chem 50: 6519-34 (2007)


Article DOI: 10.1021/jm070778w
BindingDB Entry DOI: 10.7270/Q21R6RRR
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50156160
PNG
(CHEMBL3780667)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(OCc2ccnc(NC(=O)CN3CCOCC3)c2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C37H41N7O4/c1-25-9-11-27(12-10-25)44-34(22-32(42-44)37(2,3)4)41-36(46)39-30-13-14-31(29-8-6-5-7-28(29)30)48-24-26-15-16-38-33(21-26)40-35(45)23-43-17-19-47-20-18-43/h5-16,21-22H,17-20,23-24H2,1-4H3,(H,38,40,45)(H2,39,41,46)
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n/an/a 2n/an/an/an/an/an/a



Sygnature Discovery Limited

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38 alpha assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addi...


J Med Chem 59: 1727-46 (2016)


BindingDB Entry DOI: 10.7270/Q2319XRB
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50156162
PNG
(CHEMBL3781245)
Show SMILES CSCC(=O)Nc1cc(COc2ccc(NC(=O)Nc3cc(nn3-c3ccc(C)cc3)C(C)(C)C)c3ccccc23)ccn1
Show InChI InChI=1S/C34H36N6O3S/c1-22-10-12-24(13-11-22)40-31(19-29(39-40)34(2,3)4)38-33(42)36-27-14-15-28(26-9-7-6-8-25(26)27)43-20-23-16-17-35-30(18-23)37-32(41)21-44-5/h6-19H,20-21H2,1-5H3,(H,35,37,41)(H2,36,38,42)
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Sygnature Discovery Limited

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38 alpha assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addi...


J Med Chem 59: 1727-46 (2016)


BindingDB Entry DOI: 10.7270/Q2319XRB
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50096487
PNG
((3R,6aS)-3-Allyl-2-oxo-hexahydro-pyrrolo[3,2-b]pyr...)
Show SMILES [H][C@]12CCN(C(=O)OCc3ccccc3)[C@]1([H])[C@@H](CC=C)C(=O)N2C(=O)OCC
Show InChI InChI=1S/C20H24N2O5/c1-3-8-15-17-16(22(18(15)23)20(25)26-4-2)11-12-21(17)19(24)27-13-14-9-6-5-7-10-14/h3,5-7,9-10,15-17H,1,4,8,11-13H2,2H3/t15-,16+,17-/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Glaxo Wellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human neutrophil elastase (HNE)


Bioorg Med Chem Lett 11: 243-6 (2001)


BindingDB Entry DOI: 10.7270/Q2K074SH
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM206344
PNG
(US9260410, 2)
Show SMILES CC(=O)Nc1cc(COc2ccc(NC(=O)Nc3cc(nn3-c3ccc(C)cc3)C(C)(C)C)c3ccccc23)ccn1
Show InChI InChI=1S/C33H34N6O3/c1-21-10-12-24(13-11-21)39-31(19-29(38-39)33(3,4)5)37-32(41)36-27-14-15-28(26-9-7-6-8-25(26)27)42-20-23-16-17-34-30(18-23)35-22(2)40/h6-19H,20H2,1-5H3,(H,34,35,40)(H2,36,37,41)
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Sygnature Discovery Limited

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38 alpha assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addi...


J Med Chem 59: 1727-46 (2016)


BindingDB Entry DOI: 10.7270/Q2319XRB
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50411024
PNG
(CHEMBL208996)
Show SMILES Cc1noc(=O)c2ccc(NC(=O)[C@](O)(C[C@]3(CCCc4ccccc34)C3CCCC3)C(F)(F)F)cc12
Show InChI InChI=1S/C28H29F3N2O4/c1-17-22-15-20(12-13-21(22)24(34)37-33-17)32-25(35)27(36,28(29,30)31)16-26(19-9-3-4-10-19)14-6-8-18-7-2-5-11-23(18)26/h2,5,7,11-13,15,19,36H,3-4,6,8-10,14,16H2,1H3,(H,32,35)/t26-,27-/m1/s1
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n/an/a 2.04n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay


J Med Chem 50: 6519-34 (2007)


Article DOI: 10.1021/jm070778w
BindingDB Entry DOI: 10.7270/Q21R6RRR
More data for this
Ligand-Target Pair
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