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Compile Data Set for Download or QSAR

Found 42 hits with Last Name = 'hayasaki-kajiwara' and Initial = 'y'   
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
Cathepsin G


(Homo sapiens (Human))
BDBM50101132
PNG
(1,3-Dibenzyl-[1,3]diazetidine-2,4-dione | CHEMBL47...)
Show SMILES O=C1N(Cc2ccccc2)C(=O)N1Cc1ccccc1
Show InChI InChI=1S/C16H14N2O2/c19-15-17(11-13-7-3-1-4-8-13)16(20)18(15)12-14-9-5-2-6-10-14/h1-10H,11-12H2
PDB
MMDB

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n/an/a 0.390n/an/an/an/an/an/a



Shionogi & Co., Ltd.

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against human cathepsin G


Bioorg Med Chem Lett 11: 1691-4 (2001)


BindingDB Entry DOI: 10.7270/Q2V12421
More data for this
Ligand-Target Pair
Chymotrypsin-C


(Homo sapiens (Human))
BDBM50101132
PNG
(1,3-Dibenzyl-[1,3]diazetidine-2,4-dione | CHEMBL47...)
Show SMILES O=C1N(Cc2ccccc2)C(=O)N1Cc1ccccc1
Show InChI InChI=1S/C16H14N2O2/c19-15-17(11-13-7-3-1-4-8-13)16(20)18(15)12-14-9-5-2-6-10-14/h1-10H,11-12H2
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n/an/a 0.690n/an/an/an/an/an/a



Shionogi & Co., Ltd.

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against bovine pancreatic alpha-chymotrypsin


Bioorg Med Chem Lett 11: 1691-4 (2001)


BindingDB Entry DOI: 10.7270/Q2V12421
More data for this
Ligand-Target Pair
Chymase


(Homo sapiens (Human))
BDBM50101136
PNG
(1,3-Bis-benzo[1,3]dioxol-5-ylmethyl-[1,3]diazetidi...)
Show SMILES O=C1N(Cc2ccc3OCOc3c2)C(=O)N1Cc1ccc2OCOc2c1
Show InChI InChI=1S/C18H14N2O6/c21-17-19(7-11-1-3-13-15(5-11)25-9-23-13)18(22)20(17)8-12-2-4-14-16(6-12)26-10-24-14/h1-6H,7-10H2
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n/an/a 0.850n/an/an/an/an/an/a



Shionogi & Co., Ltd.

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against human Serine protease chymase


Bioorg Med Chem Lett 11: 1691-4 (2001)


BindingDB Entry DOI: 10.7270/Q2V12421
More data for this
Ligand-Target Pair
Chymase


(Homo sapiens (Human))
BDBM50101135
PNG
(1,3-Bis-(4-methoxy-benzyl)-[1,3]diazetidine-2,4-di...)
Show SMILES COc1ccc(CN2C(=O)N(Cc3ccc(OC)cc3)C2=O)cc1
Show InChI InChI=1S/C18H18N2O4/c1-23-15-7-3-13(4-8-15)11-19-17(21)20(18(19)22)12-14-5-9-16(24-2)10-6-14/h3-10H,11-12H2,1-2H3
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n/an/a 2n/an/an/an/an/an/a



Shionogi & Co., Ltd.

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against human Serine protease chymase


Bioorg Med Chem Lett 11: 1691-4 (2001)


BindingDB Entry DOI: 10.7270/Q2V12421
More data for this
Ligand-Target Pair
Chymase


(Homo sapiens (Human))
BDBM50101137
PNG
(1,3-Bis-(3-methoxy-benzyl)-[1,3]diazetidine-2,4-di...)
Show SMILES COc1cccc(CN2C(=O)N(Cc3cccc(OC)c3)C2=O)c1
Show InChI InChI=1S/C18H18N2O4/c1-23-15-7-3-5-13(9-15)11-19-17(21)20(18(19)22)12-14-6-4-8-16(10-14)24-2/h3-10H,11-12H2,1-2H3
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n/an/a 2.30n/an/an/an/an/an/a



Shionogi & Co., Ltd.

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against human Serine protease chymase


Bioorg Med Chem Lett 11: 1691-4 (2001)


BindingDB Entry DOI: 10.7270/Q2V12421
More data for this
Ligand-Target Pair
Cathepsin G


(Homo sapiens (Human))
BDBM50101131
PNG
(1,3-Di-p-tolyl-[1,3]diazetidine-2,4-dione | CHEMBL...)
Show SMILES Cc1ccc(cc1)N1C(=O)N(C1=O)c1ccc(C)cc1
Show InChI InChI=1S/C16H14N2O2/c1-11-3-7-13(8-4-11)17-15(19)18(16(17)20)14-9-5-12(2)6-10-14/h3-10H,1-2H3
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n/an/a 2.30n/an/an/an/an/an/a



Shionogi & Co., Ltd.

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against human cathepsin G


Bioorg Med Chem Lett 11: 1691-4 (2001)


BindingDB Entry DOI: 10.7270/Q2V12421
More data for this
Ligand-Target Pair
Chymotrypsin-C


(Homo sapiens (Human))
BDBM50101131
PNG
(1,3-Di-p-tolyl-[1,3]diazetidine-2,4-dione | CHEMBL...)
Show SMILES Cc1ccc(cc1)N1C(=O)N(C1=O)c1ccc(C)cc1
Show InChI InChI=1S/C16H14N2O2/c1-11-3-7-13(8-4-11)17-15(19)18(16(17)20)14-9-5-12(2)6-10-14/h3-10H,1-2H3
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n/an/a 2.40n/an/an/an/an/an/a



Shionogi & Co., Ltd.

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against bovine pancreatic alpha-chymotrypsin


Bioorg Med Chem Lett 11: 1691-4 (2001)


BindingDB Entry DOI: 10.7270/Q2V12421
More data for this
Ligand-Target Pair
Chymase


(Homo sapiens (Human))
BDBM50101132
PNG
(1,3-Dibenzyl-[1,3]diazetidine-2,4-dione | CHEMBL47...)
Show SMILES O=C1N(Cc2ccccc2)C(=O)N1Cc1ccccc1
Show InChI InChI=1S/C16H14N2O2/c19-15-17(11-13-7-3-1-4-8-13)16(20)18(15)12-14-9-5-2-6-10-14/h1-10H,11-12H2
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n/an/a 4n/an/an/an/an/an/a



Shionogi & Co., Ltd.

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against human Serine protease chymase


Bioorg Med Chem Lett 11: 1691-4 (2001)


BindingDB Entry DOI: 10.7270/Q2V12421
More data for this
Ligand-Target Pair
Serine protease 1


(Bos taurus (bovine))
BDBM50101132
PNG
(1,3-Dibenzyl-[1,3]diazetidine-2,4-dione | CHEMBL47...)
Show SMILES O=C1N(Cc2ccccc2)C(=O)N1Cc1ccccc1
Show InChI InChI=1S/C16H14N2O2/c19-15-17(11-13-7-3-1-4-8-13)16(20)18(15)12-14-9-5-2-6-10-14/h1-10H,11-12H2
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n/an/a 39n/an/an/an/an/an/a



Shionogi & Co., Ltd.

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against bovine pancreatic trypsin


Bioorg Med Chem Lett 11: 1691-4 (2001)


BindingDB Entry DOI: 10.7270/Q2V12421
More data for this
Ligand-Target Pair
Chymase


(Homo sapiens (Human))
BDBM50101134
PNG
(1,3-Bis-benzo[1,3]dioxol-5-yl-[1,3]diazetidine-2,4...)
Show SMILES O=C1N(C(=O)N1c1ccc2OCOc2c1)c1ccc2OCOc2c1
Show InChI InChI=1S/C16H10N2O6/c19-15-17(9-1-3-11-13(5-9)23-7-21-11)16(20)18(15)10-2-4-12-14(6-10)24-8-22-12/h1-6H,7-8H2
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n/an/a 48n/an/an/an/an/an/a



Shionogi & Co., Ltd.

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against human Serine protease chymase


Bioorg Med Chem Lett 11: 1691-4 (2001)


BindingDB Entry DOI: 10.7270/Q2V12421
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))
BDBM50101133
PNG
(1,3-Diethyl-[1,3]diazetidine-2,4-dione | CHEMBL298...)
Show SMILES CCN1C(=O)N(CC)C1=O
Show InChI InChI=1S/C6H10N2O2/c1-3-7-5(9)8(4-2)6(7)10/h3-4H2,1-2H3
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n/an/a 58n/an/an/an/an/an/a



Shionogi & Co., Ltd.

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against human neutrophil elastase


Bioorg Med Chem Lett 11: 1691-4 (2001)


BindingDB Entry DOI: 10.7270/Q2V12421
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50101132
PNG
(1,3-Dibenzyl-[1,3]diazetidine-2,4-dione | CHEMBL47...)
Show SMILES O=C1N(Cc2ccccc2)C(=O)N1Cc1ccccc1
Show InChI InChI=1S/C16H14N2O2/c19-15-17(11-13-7-3-1-4-8-13)16(20)18(15)12-14-9-5-2-6-10-14/h1-10H,11-12H2
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n/an/a 72n/an/an/an/an/an/a



Shionogi & Co., Ltd.

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against human thrombin


Bioorg Med Chem Lett 11: 1691-4 (2001)


BindingDB Entry DOI: 10.7270/Q2V12421
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))
BDBM50101132
PNG
(1,3-Dibenzyl-[1,3]diazetidine-2,4-dione | CHEMBL47...)
Show SMILES O=C1N(Cc2ccccc2)C(=O)N1Cc1ccccc1
Show InChI InChI=1S/C16H14N2O2/c19-15-17(11-13-7-3-1-4-8-13)16(20)18(15)12-14-9-5-2-6-10-14/h1-10H,11-12H2
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n/an/a 100n/an/an/an/an/an/a



Shionogi & Co., Ltd.

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against human neutrophil elastase


Bioorg Med Chem Lett 11: 1691-4 (2001)


BindingDB Entry DOI: 10.7270/Q2V12421
More data for this
Ligand-Target Pair
Chymase


(Homo sapiens (Human))
BDBM50101131
PNG
(1,3-Di-p-tolyl-[1,3]diazetidine-2,4-dione | CHEMBL...)
Show SMILES Cc1ccc(cc1)N1C(=O)N(C1=O)c1ccc(C)cc1
Show InChI InChI=1S/C16H14N2O2/c1-11-3-7-13(8-4-11)17-15(19)18(16(17)20)14-9-5-12(2)6-10-14/h3-10H,1-2H3
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n/an/a 140n/an/an/an/an/an/a



Shionogi & Co., Ltd.

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against human Serine protease chymase


Bioorg Med Chem Lett 11: 1691-4 (2001)


BindingDB Entry DOI: 10.7270/Q2V12421
More data for this
Ligand-Target Pair
Serine protease 1


(Bos taurus (bovine))
BDBM50101131
PNG
(1,3-Di-p-tolyl-[1,3]diazetidine-2,4-dione | CHEMBL...)
Show SMILES Cc1ccc(cc1)N1C(=O)N(C1=O)c1ccc(C)cc1
Show InChI InChI=1S/C16H14N2O2/c1-11-3-7-13(8-4-11)17-15(19)18(16(17)20)14-9-5-12(2)6-10-14/h3-10H,1-2H3
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n/an/a 200n/an/an/an/an/an/a



Shionogi & Co., Ltd.

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against bovine pancreatic trypsin


Bioorg Med Chem Lett 11: 1691-4 (2001)


BindingDB Entry DOI: 10.7270/Q2V12421
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))
BDBM50101131
PNG
(1,3-Di-p-tolyl-[1,3]diazetidine-2,4-dione | CHEMBL...)
Show SMILES Cc1ccc(cc1)N1C(=O)N(C1=O)c1ccc(C)cc1
Show InChI InChI=1S/C16H14N2O2/c1-11-3-7-13(8-4-11)17-15(19)18(16(17)20)14-9-5-12(2)6-10-14/h3-10H,1-2H3
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n/an/a 230n/an/an/an/an/an/a



Shionogi & Co., Ltd.

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against human neutrophil elastase


Bioorg Med Chem Lett 11: 1691-4 (2001)


BindingDB Entry DOI: 10.7270/Q2V12421
More data for this
Ligand-Target Pair
Chymotrypsin-C


(Homo sapiens (Human))
BDBM50101133
PNG
(1,3-Diethyl-[1,3]diazetidine-2,4-dione | CHEMBL298...)
Show SMILES CCN1C(=O)N(CC)C1=O
Show InChI InChI=1S/C6H10N2O2/c1-3-7-5(9)8(4-2)6(7)10/h3-4H2,1-2H3
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n/an/a 740n/an/an/an/an/an/a



Shionogi & Co., Ltd.

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against bovine pancreatic alpha-chymotrypsin


Bioorg Med Chem Lett 11: 1691-4 (2001)


BindingDB Entry DOI: 10.7270/Q2V12421
More data for this
Ligand-Target Pair
Cathepsin G


(Homo sapiens (Human))
BDBM50101133
PNG
(1,3-Diethyl-[1,3]diazetidine-2,4-dione | CHEMBL298...)
Show SMILES CCN1C(=O)N(CC)C1=O
Show InChI InChI=1S/C6H10N2O2/c1-3-7-5(9)8(4-2)6(7)10/h3-4H2,1-2H3
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n/an/a 740n/an/an/an/an/an/a



Shionogi & Co., Ltd.

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against human cathepsin G


Bioorg Med Chem Lett 11: 1691-4 (2001)


BindingDB Entry DOI: 10.7270/Q2V12421
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50101131
PNG
(1,3-Di-p-tolyl-[1,3]diazetidine-2,4-dione | CHEMBL...)
Show SMILES Cc1ccc(cc1)N1C(=O)N(C1=O)c1ccc(C)cc1
Show InChI InChI=1S/C16H14N2O2/c1-11-3-7-13(8-4-11)17-15(19)18(16(17)20)14-9-5-12(2)6-10-14/h3-10H,1-2H3
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n/an/a 2.30E+3n/an/an/an/an/an/a



Shionogi & Co., Ltd.

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against human thrombin


Bioorg Med Chem Lett 11: 1691-4 (2001)


BindingDB Entry DOI: 10.7270/Q2V12421
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50101132
PNG
(1,3-Dibenzyl-[1,3]diazetidine-2,4-dione | CHEMBL47...)
Show SMILES O=C1N(Cc2ccccc2)C(=O)N1Cc1ccccc1
Show InChI InChI=1S/C16H14N2O2/c19-15-17(11-13-7-3-1-4-8-13)16(20)18(15)12-14-9-5-2-6-10-14/h1-10H,11-12H2
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n/an/a 2.90E+3n/an/an/an/an/an/a



Shionogi & Co., Ltd.

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against human plasmin


Bioorg Med Chem Lett 11: 1691-4 (2001)


BindingDB Entry DOI: 10.7270/Q2V12421
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50600525
PNG
(CHEMBL5204493)
Show SMILES [H][C@]12OC[C@@H](Oc3cc4nc(c(F)cc4[nH]3)-c3ccc(cc3)-c3ccc(cc3)N=S3(=O)CCCC3)[C@@]1([H])OC[C@H]2O |r|
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n/an/a 3.70E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128769
BindingDB Entry DOI: 10.7270/Q2DJ5KPR
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50101133
PNG
(1,3-Diethyl-[1,3]diazetidine-2,4-dione | CHEMBL298...)
Show SMILES CCN1C(=O)N(CC)C1=O
Show InChI InChI=1S/C6H10N2O2/c1-3-7-5(9)8(4-2)6(7)10/h3-4H2,1-2H3
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n/an/a 5.60E+3n/an/an/an/an/an/a



Shionogi & Co., Ltd.

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against human thrombin


Bioorg Med Chem Lett 11: 1691-4 (2001)


BindingDB Entry DOI: 10.7270/Q2V12421
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50600523
PNG
(CHEMBL5184386)
Show SMILES [H][C@]12OC[C@@H](Oc3cc4nc(c(F)cc4[nH]3)-c3ccc(cc3)-c3ccc(cc3)C(=O)N3CCCC3)[C@@]1([H])OC[C@H]2O |r|
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n/an/a 7.40E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128769
BindingDB Entry DOI: 10.7270/Q2DJ5KPR
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50600524
PNG
(CHEMBL5177715)
Show SMILES [H][C@]12OC[C@@H](Oc3cc4nc(c(F)cc4[nH]3)-c3ccc(cc3)-c3ccc(cc3)N=S(C)(C)=O)[C@@]1([H])OC[C@H]2O |r|
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n/an/a>1.00E+4n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128769
BindingDB Entry DOI: 10.7270/Q2DJ5KPR
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50101133
PNG
(1,3-Diethyl-[1,3]diazetidine-2,4-dione | CHEMBL298...)
Show SMILES CCN1C(=O)N(CC)C1=O
Show InChI InChI=1S/C6H10N2O2/c1-3-7-5(9)8(4-2)6(7)10/h3-4H2,1-2H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Shionogi & Co., Ltd.

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against human plasmin


Bioorg Med Chem Lett 11: 1691-4 (2001)


BindingDB Entry DOI: 10.7270/Q2V12421
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50600526
PNG
(CHEMBL5188431)
Show SMILES [H][C@]12OC[C@@H](Oc3cc4nc(c(F)cc4[nH]3)-c3ccc(cc3)-c3ccc(cn3)N=S(C)(C)=O)[C@@]1([H])OC[C@H]2O |r|
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TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128769
BindingDB Entry DOI: 10.7270/Q2DJ5KPR
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50600526
PNG
(CHEMBL5188431)
Show SMILES [H][C@]12OC[C@@H](Oc3cc4nc(c(F)cc4[nH]3)-c3ccc(cc3)-c3ccc(cn3)N=S(C)(C)=O)[C@@]1([H])OC[C@H]2O |r|
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TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128769
BindingDB Entry DOI: 10.7270/Q2DJ5KPR
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50600524
PNG
(CHEMBL5177715)
Show SMILES [H][C@]12OC[C@@H](Oc3cc4nc(c(F)cc4[nH]3)-c3ccc(cc3)-c3ccc(cc3)N=S(C)(C)=O)[C@@]1([H])OC[C@H]2O |r|
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TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128769
BindingDB Entry DOI: 10.7270/Q2DJ5KPR
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50600526
PNG
(CHEMBL5188431)
Show SMILES [H][C@]12OC[C@@H](Oc3cc4nc(c(F)cc4[nH]3)-c3ccc(cc3)-c3ccc(cn3)N=S(C)(C)=O)[C@@]1([H])OC[C@H]2O |r|
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TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128769
BindingDB Entry DOI: 10.7270/Q2DJ5KPR
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50600524
PNG
(CHEMBL5177715)
Show SMILES [H][C@]12OC[C@@H](Oc3cc4nc(c(F)cc4[nH]3)-c3ccc(cc3)-c3ccc(cc3)N=S(C)(C)=O)[C@@]1([H])OC[C@H]2O |r|
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n/an/a>1.00E+4n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128769
BindingDB Entry DOI: 10.7270/Q2DJ5KPR
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50600526
PNG
(CHEMBL5188431)
Show SMILES [H][C@]12OC[C@@H](Oc3cc4nc(c(F)cc4[nH]3)-c3ccc(cc3)-c3ccc(cn3)N=S(C)(C)=O)[C@@]1([H])OC[C@H]2O |r|
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TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128769
BindingDB Entry DOI: 10.7270/Q2DJ5KPR
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50600524
PNG
(CHEMBL5177715)
Show SMILES [H][C@]12OC[C@@H](Oc3cc4nc(c(F)cc4[nH]3)-c3ccc(cc3)-c3ccc(cc3)N=S(C)(C)=O)[C@@]1([H])OC[C@H]2O |r|
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TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128769
BindingDB Entry DOI: 10.7270/Q2DJ5KPR
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50600526
PNG
(CHEMBL5188431)
Show SMILES [H][C@]12OC[C@@H](Oc3cc4nc(c(F)cc4[nH]3)-c3ccc(cc3)-c3ccc(cn3)N=S(C)(C)=O)[C@@]1([H])OC[C@H]2O |r|
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TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128769
BindingDB Entry DOI: 10.7270/Q2DJ5KPR
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50600524
PNG
(CHEMBL5177715)
Show SMILES [H][C@]12OC[C@@H](Oc3cc4nc(c(F)cc4[nH]3)-c3ccc(cc3)-c3ccc(cc3)N=S(C)(C)=O)[C@@]1([H])OC[C@H]2O |r|
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TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128769
BindingDB Entry DOI: 10.7270/Q2DJ5KPR
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50405588
PNG
(CHEMBL5288610)
Show SMILES NCCCC[C@H](OP(O)(=O)CCc1ccccc1)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C19H29N2O6P/c20-12-5-4-10-17(18(22)21-13-6-9-16(21)19(23)24)27-28(25,26)14-11-15-7-2-1-3-8-15/h1-3,7-8,16-17H,4-6,9-14,20H2,(H,23,24)(H,25,26)/t16-,17-/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a


TBA

Assay Description
In vitro inhibitory activity against beta-2 adrenergic receptor was measured by the inhibition of isoproterenol-induced relaxation of PGF2-alpha cont...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50405588
PNG
(CHEMBL5288610)
Show SMILES NCCCC[C@H](OP(O)(=O)CCc1ccccc1)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C19H29N2O6P/c20-12-5-4-10-17(18(22)21-13-6-9-16(21)19(23)24)27-28(25,26)14-11-15-7-2-1-3-8-15/h1-3,7-8,16-17H,4-6,9-14,20H2,(H,23,24)(H,25,26)/t16-,17-/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a


TBA

Assay Description
In vitro inhibitory activity against beta-2 adrenergic receptor was measured by the inhibition of isoproterenol-induced relaxation of PGF2-alpha cont...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50405588
PNG
(CHEMBL5288610)
Show SMILES NCCCC[C@H](OP(O)(=O)CCc1ccccc1)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C19H29N2O6P/c20-12-5-4-10-17(18(22)21-13-6-9-16(21)19(23)24)27-28(25,26)14-11-15-7-2-1-3-8-15/h1-3,7-8,16-17H,4-6,9-14,20H2,(H,23,24)(H,25,26)/t16-,17-/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a


TBA

Assay Description
In vitro inhibitory activity against beta-2 adrenergic receptor was measured by the inhibition of isoproterenol-induced relaxation of PGF2-alpha cont...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50405588
PNG
(CHEMBL5288610)
Show SMILES NCCCC[C@H](OP(O)(=O)CCc1ccccc1)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C19H29N2O6P/c20-12-5-4-10-17(18(22)21-13-6-9-16(21)19(23)24)27-28(25,26)14-11-15-7-2-1-3-8-15/h1-3,7-8,16-17H,4-6,9-14,20H2,(H,23,24)(H,25,26)/t16-,17-/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a


TBA

Assay Description
In vitro inhibitory activity against beta-2 adrenergic receptor was measured by the inhibition of isoproterenol-induced relaxation of PGF2-alpha cont...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50405588
PNG
(CHEMBL5288610)
Show SMILES NCCCC[C@H](OP(O)(=O)CCc1ccccc1)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C19H29N2O6P/c20-12-5-4-10-17(18(22)21-13-6-9-16(21)19(23)24)27-28(25,26)14-11-15-7-2-1-3-8-15/h1-3,7-8,16-17H,4-6,9-14,20H2,(H,23,24)(H,25,26)/t16-,17-/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a


TBA

Assay Description
In vitro inhibitory activity against beta-2 adrenergic receptor was measured by the inhibition of isoproterenol-induced relaxation of PGF2-alpha cont...


Citation and Details
More data for this
Ligand-Target Pair
Serine protease 1


(Bos taurus (bovine))
BDBM50101133
PNG
(1,3-Diethyl-[1,3]diazetidine-2,4-dione | CHEMBL298...)
Show SMILES CCN1C(=O)N(CC)C1=O
Show InChI InChI=1S/C6H10N2O2/c1-3-7-5(9)8(4-2)6(7)10/h3-4H2,1-2H3
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n/an/a 3.90E+4n/an/an/an/an/an/a



Shionogi & Co., Ltd.

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against bovine pancreatic trypsin


Bioorg Med Chem Lett 11: 1691-4 (2001)


BindingDB Entry DOI: 10.7270/Q2V12421
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase subunit beta-2


(Homo sapiens (Human))
BDBM50600528
PNG
(CHEMBL5191686)
Show SMILES OC1=C(C(=O)NC2SC(Cl)=C(C12)c1ccc2CCCCc2c1O)c1ccccc1 |c:9,t:1|
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n/an/an/an/a 1.30E+3n/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128769
BindingDB Entry DOI: 10.7270/Q2DJ5KPR
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase subunit beta-1


(Rattus norvegicus)
BDBM50600527
PNG
(CHEMBL5201587)
Show SMILES OC1=C(C#N)C(=O)NC2SC=C(C12)c1ccc(cc1)-c1ccccc1O |c:1,10|
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TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128769
BindingDB Entry DOI: 10.7270/Q2DJ5KPR
More data for this
Ligand-Target Pair