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BDBM50118029 3-Isopropyl-1-methanesulfonyl-4-(4-piperidin-1-yl-but-2-enoyl)-hexahydro-pyrrolo[3,2-b]pyrrol-2-one; hydrochloride::CHEMBL2368616

SMILES: Cl.[H][C@@]12CCN(C(=O)\C=C\CN3CCCCC3)[C@@]1([H])[C@H](C(C)C)C(=O)N2S(C)(=O)=O

InChI Key: InChIKey=NDNKNUMSTIMSHQ-URZKGLGPSA-N

Data: 2 KI  7 IC50  2 Koff  2 Kon

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 11 hits for monomerid = 50118029   
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))
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))
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 67n/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)


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))
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 350n/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)


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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n/an/an/an/an/an/a 6637.4n/a



GSK

Curated by ChEMBL


Assay Description
Dissociation rate constant at pH 7.4 against Elastase


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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n/an/a 22n/an/an/an/an/an/a



Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of neutrophil elastase in human whole blood using MeO-Succ-Ala-Ala-Pro-Val-pNA as substrate after 30 mins by colorimetric analysis


Bioorg Med Chem Lett 25: 4370-81 (2015)


BindingDB Entry DOI: 10.7270/Q29Z96PX
More data for this
Ligand-Target Pair
Alpha-chymotrypsin


(Bos taurus (bovine))
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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PC sid
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n/an/a 4.20E+3n/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)


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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n/an/a 22n/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
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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n/an/an/an/an/a 2.10n/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)


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