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PubMed code 12190311

Compile data set for download or QSAR
Found 37 hits of Enzyme Inhibition Constant Data   
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
Neutrophil 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
Neutrophil 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
Neutrophil 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
Neutrophil 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
Neutrophil 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
Neutrophil 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
Neutrophil 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
Neutrophil 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 10n/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
Neutrophil 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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n/an/a 11n/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
Chymotrypsinogen A


(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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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 Chymotrypsinogen using selectivity assay

J Med Chem 45: 3878-90 (2002)


BindingDB Entry DOI: 10.7270/Q2HM596S
More data for this
Ligand-Target Pair
Neutrophil 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 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
Neutrophil 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
Neutrophil 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)


BindingDB Entry DOI: 10.7270/Q2HM596S
More data for this
Ligand-Target Pair
Neutrophil 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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n/an/a 150n/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
Neutrophil 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 170n/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
Neutrophil 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 190n/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
Neutrophil 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 250n/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
Neutrophil 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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n/an/a 260n/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
Neutrophil 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 390n/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
Chymotrypsinogen A


(Bos taurus (bovine))		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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n/an/a 540n/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
Neutrophil 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 670n/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
Chymotrypsinogen A


(Bos taurus (bovine))		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 3.00E+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
Chymotrypsinogen A


(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)


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


(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 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
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<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)


BindingDB Entry DOI: 10.7270/Q2HM596S
More data for this
Ligand-Target Pair
Serine protease 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)


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


(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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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)


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


(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>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)


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


(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>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)


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


(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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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)


BindingDB Entry DOI: 10.7270/Q2HM596S
More data for this
Ligand-Target Pair
Serine protease 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<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)


BindingDB Entry DOI: 10.7270/Q2HM596S
More data for this
Ligand-Target Pair
Neutrophil 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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n/an/an/an/an/a 3.30E+6n/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
Neutrophil 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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n/an/an/an/an/an/a 2.52E+57.4n/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
Neutrophil 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/an/an/an/an/a 3.05E+47.4n/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
Neutrophil 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 1.09E+7n/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
Neutrophil 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 6.63E+37.4n/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
Neutrophil 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 2.06E+6n/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
* indicates data uncertainty>20%