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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)


Citation and Details
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


Citation and Details
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)


Citation and Details
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


Citation and Details
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/an/an/a



GSK

Curated by ChEMBL


Assay Description
Association rate constant at pH 7.4 against Elastase


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
More data for this
Ligand-Target Pair