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7 similar compounds to monomer 50118029

Wt: 421.9
BDBM50096483
Wt: 397.5
BDBM50098094
Wt: 397.5
BDBM50098095
Wt: 385.5
BDBM50098096
Wt: 385.5
BDBM50098097
Wt: 397.5
BDBM50098098
Wt: 399.5
BDBM50118027

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 16 hits for monomerid = 50096483,50098094,50098095,50098096,50098097,50098098,50118027   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
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)


Article DOI: 10.1021/jm020881f
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)


Article DOI: 10.1021/jm020881f
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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n/an/a 37n/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)


Article DOI: 10.1021/jm020881f
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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n/an/a 19n/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) using whole blood assay


J Med Chem 45: 3878-90 (2002)


Article DOI: 10.1021/jm020881f
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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n/an/an/an/an/a 11n/a7.4n/a



GSK

Curated by ChEMBL


Assay Description
Association rate constant at pH 7.4 against Elastase


J Med Chem 45: 3878-90 (2002)


Article DOI: 10.1021/jm020881f
BindingDB Entry DOI: 10.7270/Q2HM596S
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50098094
PNG
((3R,6aR)-3-Isopropyl-1-methanesulfonyl-5-((E)-4-pi...)
Show SMILES CC(C)[C@@H]1C2CN(C[C@@H]2N(C1=O)S(C)(=O)=O)C(=O)\C=C\CN1CCCCC1
Show InChI InChI=1S/C19H31N3O4S/c1-14(2)18-15-12-21(13-16(15)22(19(18)24)27(3,25)26)17(23)8-7-11-20-9-5-4-6-10-20/h7-8,14-16,18H,4-6,9-13H2,1-3H3/b8-7+/t15?,16-,18+/m0/s1
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n/an/a 26n/an/an/an/an/an/a



GlaxoWellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibitory concentration against Elastase


Bioorg Med Chem Lett 11: 895-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00078-6
BindingDB Entry DOI: 10.7270/Q29C6XZ6
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50096483
PNG
((3R,6aS)-1-Methanesulfonyl-4-(3-piperidin-1-yl-pro...)
Show SMILES Cl.CCC[C@@H]1[C@@H]2[C@H](CCN2C(=O)CCN2CCCCC2)N(C1=O)S(C)(=O)=O
Show InChI InChI=1S/C18H31N3O4S.ClH/c1-3-7-14-17-15(21(18(14)23)26(2,24)25)8-13-20(17)16(22)9-12-19-10-5-4-6-11-19;/h14-15,17H,3-13H2,1-2H3;1H/t14-,15+,17-;/m1./s1
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n/an/a 140n/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 uM


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


Article DOI: 10.1016/s0960-894x(00)00632-6
BindingDB Entry DOI: 10.7270/Q2K074SH
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50098097
PNG
((3R,3aS,6aR)-1-Methanesulfonyl-5-(3-piperidin-1-yl...)
Show SMILES CCC[C@@H]1[C@H]2CN(C[C@@H]2N(C1=O)S(C)(=O)=O)C(=O)CCN1CCCCC1
Show InChI InChI=1S/C18H31N3O4S/c1-3-7-14-15-12-20(13-16(15)21(18(14)23)26(2,24)25)17(22)8-11-19-9-5-4-6-10-19/h14-16H,3-13H2,1-2H3/t14-,15-,16+/m1/s1
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n/an/a 120n/an/an/an/an/an/a



GlaxoWellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibitory concentration against Elastase


Bioorg Med Chem Lett 11: 895-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00078-6
BindingDB Entry DOI: 10.7270/Q29C6XZ6
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50098095
PNG
((3S,3aR,6aS)-3-Isopropyl-1-methanesulfonyl-5-((E)-...)
Show SMILES CC(C)[C@H]1[C@@H]2CN(C[C@H]2N(C1=O)S(C)(=O)=O)C(=O)\C=C\CN1CCCCC1
Show InChI InChI=1S/C19H31N3O4S/c1-14(2)18-15-12-21(13-16(15)22(19(18)24)27(3,25)26)17(23)8-7-11-20-9-5-4-6-10-20/h7-8,14-16,18H,4-6,9-13H2,1-3H3/b8-7+/t15-,16-,18+/m1/s1
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n/an/a 22n/an/an/an/an/an/a



GlaxoWellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibitory concentration against Elastase


Bioorg Med Chem Lett 11: 895-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00078-6
BindingDB Entry DOI: 10.7270/Q29C6XZ6
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50098098
PNG
((3R,3aS,6aR)-3-Isopropyl-1-methanesulfonyl-5-((E)-...)
Show SMILES CC(C)[C@@H]1[C@H]2CN(C[C@@H]2N(C1=O)S(C)(=O)=O)C(=O)\C=C\CN1CCCCC1
Show InChI InChI=1S/C19H31N3O4S/c1-14(2)18-15-12-21(13-16(15)22(19(18)24)27(3,25)26)17(23)8-7-11-20-9-5-4-6-10-20/h7-8,14-16,18H,4-6,9-13H2,1-3H3/b8-7+/t15-,16-,18+/m0/s1
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n/an/a 274n/an/an/an/an/an/a



GlaxoWellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibitory concentration against Elastase


Bioorg Med Chem Lett 11: 895-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00078-6
BindingDB Entry DOI: 10.7270/Q29C6XZ6
More data for this
Ligand-Target Pair
Cathepsin G


(Homo sapiens)
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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n/an/a>1.00E+5n/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)


Article DOI: 10.1021/jm020881f
BindingDB Entry DOI: 10.7270/Q2HM596S
More data for this
Ligand-Target Pair
Alpha-chymotrypsin


(Bos taurus (bovine))
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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n/an/a 3.10E+4n/an/an/an/an/an/a



GSK

Curated by ChEMBL


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


J Med Chem 45: 3878-90 (2002)


Article DOI: 10.1021/jm020881f
BindingDB Entry DOI: 10.7270/Q2HM596S
More data for this
Ligand-Target Pair
Trypsin-1


(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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n/an/a>1.00E+5n/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)


Article DOI: 10.1021/jm020881f
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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n/an/a 17n/an/an/an/an/an/a



GSK

Curated by ChEMBL


Assay Description
The compound was evaluated for its inhibitory activity against dog neutrophil elastase using whole blood assay


J Med Chem 45: 3878-90 (2002)


Article DOI: 10.1021/jm020881f
BindingDB Entry DOI: 10.7270/Q2HM596S
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50096483
PNG
((3R,6aS)-1-Methanesulfonyl-4-(3-piperidin-1-yl-pro...)
Show SMILES Cl.CCC[C@@H]1[C@@H]2[C@H](CCN2C(=O)CCN2CCCCC2)N(C1=O)S(C)(=O)=O
Show InChI InChI=1S/C18H31N3O4S.ClH/c1-3-7-14-17-15(21(18(14)23)26(2,24)25)8-13-20(17)16(22)9-12-19-10-5-4-6-11-19;/h14-15,17H,3-13H2,1-2H3;1H/t14-,15+,17-;/m1./s1
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n/an/a 3n/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 uM


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


Article DOI: 10.1016/s0960-894x(00)00632-6
BindingDB Entry DOI: 10.7270/Q2K074SH
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50098096
PNG
((3R,3aS,6aR)-3-Isopropyl-1-methanesulfonyl-5-(3-pi...)
Show SMILES CC(C)[C@@H]1[C@H]2CN(C[C@@H]2N(C1=O)S(C)(=O)=O)C(=O)CCN1CCCCC1
Show InChI InChI=1S/C18H31N3O4S/c1-13(2)17-14-11-20(12-15(14)21(18(17)23)26(3,24)25)16(22)7-10-19-8-5-4-6-9-19/h13-15,17H,4-12H2,1-3H3/t14-,15-,17+/m0/s1
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n/an/a 242n/an/an/an/an/an/a



GlaxoWellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibitory concentration against Elastase


Bioorg Med Chem Lett 11: 895-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00078-6
BindingDB Entry DOI: 10.7270/Q29C6XZ6
More data for this
Ligand-Target Pair