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Compile Data Set for Download or QSAR

Found 22 hits with Last Name = 'amparo' and Initial = 'ec'   
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
Prothrombin


(Homo sapiens (Human))
BDBM50451005
PNG
(CHEMBL290376 | DuP-714)
Show SMILES CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)B(O)O |r|
Show InChI InChI=1S/C21H33BN6O5/c1-14(29)26-16(13-15-7-3-2-4-8-15)20(31)28-12-6-9-17(28)19(30)27-18(22(32)33)10-5-11-25-21(23)24/h2-4,7-8,16-18,32-33H,5-6,9-13H2,1H3,(H,26,29)(H,27,30)(H4,23,24,25)/t16-,17+,18+/m1/s1
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0.0420n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of Coagulation factor II


Bioorg Med Chem Lett 9: 925-30 (1999)


BindingDB Entry DOI: 10.7270/Q2KS6QQ6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prothrombin


(Homo sapiens (Human))
BDBM50076548
PNG
(1-[2-(4-Benzyl-piperidin-1-yl)-2-oxo-ethyl]-3-(2-h...)
Show SMILES NC(=N)c1ccc2n(CC(=O)N3CCC(Cc4ccccc4)CC3)cc(CCO)c2c1
Show InChI InChI=1S/C25H30N4O2/c26-25(27)20-6-7-23-22(15-20)21(10-13-30)16-29(23)17-24(31)28-11-8-19(9-12-28)14-18-4-2-1-3-5-18/h1-7,15-16,19,30H,8-14,17H2,(H3,26,27)
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7n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of Coagulation factor II


Bioorg Med Chem Lett 9: 925-30 (1999)


BindingDB Entry DOI: 10.7270/Q2KS6QQ6
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50076545
PNG
(CHEMBL422722 | {1-[2-(4-Benzyl-piperidin-1-yl)-2-o...)
Show SMILES COC(=O)Cc1cn(CC(=O)N2CCC(Cc3ccccc3)CC2)c2ccc(cc12)C(N)=N
Show InChI InChI=1S/C26H30N4O3/c1-33-25(32)15-21-16-30(23-8-7-20(26(27)28)14-22(21)23)17-24(31)29-11-9-19(10-12-29)13-18-5-3-2-4-6-18/h2-8,14,16,19H,9-13,15,17H2,1H3,(H3,27,28)
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7.40n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of Coagulation factor II


Bioorg Med Chem Lett 9: 925-30 (1999)


BindingDB Entry DOI: 10.7270/Q2KS6QQ6
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))
BDBM50451005
PNG
(CHEMBL290376 | DuP-714)
Show SMILES CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)B(O)O |r|
Show InChI InChI=1S/C21H33BN6O5/c1-14(29)26-16(13-15-7-3-2-4-8-15)20(31)28-12-6-9-17(28)19(30)27-18(22(32)33)10-5-11-25-21(23)24/h2-4,7-8,16-18,32-33H,5-6,9-13H2,1H3,(H,26,29)(H,27,30)(H4,23,24,25)/t16-,17+,18+/m1/s1
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9n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against trypsin


Bioorg Med Chem Lett 9: 925-30 (1999)


BindingDB Entry DOI: 10.7270/Q2KS6QQ6
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50076540
PNG
(1-[2-(4-Benzyl-piperidin-1-yl)-2-oxo-ethyl]-1H-ind...)
Show SMILES NC(=N)c1ccc2n(CC(=O)N3CCC(Cc4ccccc4)CC3)ccc2c1
Show InChI InChI=1S/C23H26N4O/c24-23(25)20-6-7-21-19(15-20)10-13-27(21)16-22(28)26-11-8-18(9-12-26)14-17-4-2-1-3-5-17/h1-7,10,13,15,18H,8-9,11-12,14,16H2,(H3,24,25)
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18n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of Coagulation factor II


Bioorg Med Chem Lett 9: 925-30 (1999)


BindingDB Entry DOI: 10.7270/Q2KS6QQ6
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50076549
PNG
(CHEMBL366643 | {1-[2-(4-Benzyl-piperidin-1-yl)-2-o...)
Show SMILES NC(=N)c1ccc2n(CC(=O)N3CCC(Cc4ccccc4)CC3)cc(CC(O)=O)c2c1
Show InChI InChI=1S/C25H28N4O3/c26-25(27)19-6-7-22-21(13-19)20(14-24(31)32)15-29(22)16-23(30)28-10-8-18(9-11-28)12-17-4-2-1-3-5-17/h1-7,13,15,18H,8-12,14,16H2,(H3,26,27)(H,31,32)
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19n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of Coagulation factor II


Bioorg Med Chem Lett 9: 925-30 (1999)


BindingDB Entry DOI: 10.7270/Q2KS6QQ6
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50076547
PNG
(1-{2-[4-(2-Fluoro-benzyl)-piperidin-1-yl]-2-oxo-et...)
Show SMILES NC(=N)c1ccc2n(CC(=O)N3CCC(Cc4ccccc4F)CC3)ccc2c1
Show InChI InChI=1S/C23H25FN4O/c24-20-4-2-1-3-17(20)13-16-7-10-27(11-8-16)22(29)15-28-12-9-18-14-19(23(25)26)5-6-21(18)28/h1-6,9,12,14,16H,7-8,10-11,13,15H2,(H3,25,26)
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24n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of Coagulation factor II


Bioorg Med Chem Lett 9: 925-30 (1999)


BindingDB Entry DOI: 10.7270/Q2KS6QQ6
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50076538
PNG
(1-{2-[4-(3-Fluoro-benzyl)-piperidin-1-yl]-2-oxo-et...)
Show SMILES NC(=N)c1ccc2n(CC(=O)N3CCC(Cc4cccc(F)c4)CC3)ccc2c1
Show InChI InChI=1S/C23H25FN4O/c24-20-3-1-2-17(13-20)12-16-6-9-27(10-7-16)22(29)15-28-11-8-18-14-19(23(25)26)4-5-21(18)28/h1-5,8,11,13-14,16H,6-7,9-10,12,15H2,(H3,25,26)
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24n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of Coagulation factor II


Bioorg Med Chem Lett 9: 925-30 (1999)


BindingDB Entry DOI: 10.7270/Q2KS6QQ6
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50076537
PNG
(3-{1-[2-(4-Benzyl-piperidin-1-yl)-2-oxo-ethyl]-5-c...)
Show SMILES COC(=O)\C=C\c1cn(CC(=O)N2CCC(Cc3ccccc3)CC2)c2ccc(cc12)C(N)=N
Show InChI InChI=1S/C27H30N4O3/c1-34-26(33)10-8-22-17-31(24-9-7-21(27(28)29)16-23(22)24)18-25(32)30-13-11-20(12-14-30)15-19-5-3-2-4-6-19/h2-10,16-17,20H,11-15,18H2,1H3,(H3,28,29)/b10-8+
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28n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of Coagulation factor II


Bioorg Med Chem Lett 9: 925-30 (1999)


BindingDB Entry DOI: 10.7270/Q2KS6QQ6
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))
BDBM50076545
PNG
(CHEMBL422722 | {1-[2-(4-Benzyl-piperidin-1-yl)-2-o...)
Show SMILES COC(=O)Cc1cn(CC(=O)N2CCC(Cc3ccccc3)CC2)c2ccc(cc12)C(N)=N
Show InChI InChI=1S/C26H30N4O3/c1-33-25(32)15-21-16-30(23-8-7-20(26(27)28)14-22(21)23)17-24(31)29-11-9-19(10-12-29)13-18-5-3-2-4-6-18/h2-8,14,16,19H,9-13,15,17H2,1H3,(H3,27,28)
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140n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against trypsin


Bioorg Med Chem Lett 9: 925-30 (1999)


BindingDB Entry DOI: 10.7270/Q2KS6QQ6
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50076546
PNG
(1-[2-(4-Benzyl-piperidin-1-yl)-2-oxo-ethyl]-1H-ind...)
Show SMILES NC(=N)c1ccc2n(CC(=O)N3CCC(Cc4ccccc4)CC3)ncc2c1
Show InChI InChI=1S/C22H25N5O/c23-22(24)18-6-7-20-19(13-18)14-25-27(20)15-21(28)26-10-8-17(9-11-26)12-16-4-2-1-3-5-16/h1-7,13-14,17H,8-12,15H2,(H3,23,24)
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140n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of Coagulation factor II


Bioorg Med Chem Lett 9: 925-30 (1999)


BindingDB Entry DOI: 10.7270/Q2KS6QQ6
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50076542
PNG
(6-(4-Benzyl-piperidine-1-sulfonyl)-1H-indole-3-car...)
Show SMILES NC(=N)c1c[nH]c2cc(ccc12)S(=O)(=O)N1CCC(Cc2ccccc2)CC1
Show InChI InChI=1S/C21H24N4O2S/c22-21(23)19-14-24-20-13-17(6-7-18(19)20)28(26,27)25-10-8-16(9-11-25)12-15-4-2-1-3-5-15/h1-7,13-14,16,24H,8-12H2,(H3,22,23)
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210n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of Coagulation factor II


Bioorg Med Chem Lett 9: 925-30 (1999)


BindingDB Entry DOI: 10.7270/Q2KS6QQ6
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))
BDBM50076537
PNG
(3-{1-[2-(4-Benzyl-piperidin-1-yl)-2-oxo-ethyl]-5-c...)
Show SMILES COC(=O)\C=C\c1cn(CC(=O)N2CCC(Cc3ccccc3)CC2)c2ccc(cc12)C(N)=N
Show InChI InChI=1S/C27H30N4O3/c1-34-26(33)10-8-22-17-31(24-9-7-21(27(28)29)16-23(22)24)18-25(32)30-13-11-20(12-14-30)15-19-5-3-2-4-6-19/h2-10,16-17,20H,11-15,18H2,1H3,(H3,28,29)/b10-8+
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280n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against trypsin


Bioorg Med Chem Lett 9: 925-30 (1999)


BindingDB Entry DOI: 10.7270/Q2KS6QQ6
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50076539
PNG
(1-[2-(4-Benzyl-piperidin-1-yl)-2-oxo-ethyl]-1H-ben...)
Show SMILES NC(=N)c1ccc2n(CC(=O)N3CCC(Cc4ccccc4)CC3)cnc2c1
Show InChI InChI=1S/C22H25N5O/c23-22(24)18-6-7-20-19(13-18)25-15-27(20)14-21(28)26-10-8-17(9-11-26)12-16-4-2-1-3-5-16/h1-7,13,15,17H,8-12,14H2,(H3,23,24)
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300n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of Coagulation factor II


Bioorg Med Chem Lett 9: 925-30 (1999)


BindingDB Entry DOI: 10.7270/Q2KS6QQ6
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))
BDBM50076548
PNG
(1-[2-(4-Benzyl-piperidin-1-yl)-2-oxo-ethyl]-3-(2-h...)
Show SMILES NC(=N)c1ccc2n(CC(=O)N3CCC(Cc4ccccc4)CC3)cc(CCO)c2c1
Show InChI InChI=1S/C25H30N4O2/c26-25(27)20-6-7-23-22(15-20)21(10-13-30)16-29(23)17-24(31)28-11-8-19(9-12-28)14-18-4-2-1-3-5-18/h1-7,15-16,19,30H,8-14,17H2,(H3,26,27)
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310n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against trypsin


Bioorg Med Chem Lett 9: 925-30 (1999)


BindingDB Entry DOI: 10.7270/Q2KS6QQ6
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))
BDBM50076542
PNG
(6-(4-Benzyl-piperidine-1-sulfonyl)-1H-indole-3-car...)
Show SMILES NC(=N)c1c[nH]c2cc(ccc12)S(=O)(=O)N1CCC(Cc2ccccc2)CC1
Show InChI InChI=1S/C21H24N4O2S/c22-21(23)19-14-24-20-13-17(6-7-18(19)20)28(26,27)25-10-8-16(9-11-25)12-15-4-2-1-3-5-15/h1-7,13-14,16,24H,8-12H2,(H3,22,23)
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1.20E+3n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against trypsin


Bioorg Med Chem Lett 9: 925-30 (1999)


BindingDB Entry DOI: 10.7270/Q2KS6QQ6
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))
BDBM50076546
PNG
(1-[2-(4-Benzyl-piperidin-1-yl)-2-oxo-ethyl]-1H-ind...)
Show SMILES NC(=N)c1ccc2n(CC(=O)N3CCC(Cc4ccccc4)CC3)ncc2c1
Show InChI InChI=1S/C22H25N5O/c23-22(24)18-6-7-20-19(13-18)14-25-27(20)15-21(28)26-10-8-17(9-11-26)12-16-4-2-1-3-5-16/h1-7,13-14,17H,8-12,15H2,(H3,23,24)
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>6.00E+3n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against trypsin


Bioorg Med Chem Lett 9: 925-30 (1999)


BindingDB Entry DOI: 10.7270/Q2KS6QQ6
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))
BDBM50076543
PNG
(1-[2-(4-Benzoyl-piperidin-1-yl)-2-oxo-ethyl]-1H-in...)
Show SMILES NC(=N)c1ccc2n(CC(=O)N3CCC(CC3)C(=O)c3ccccc3)ccc2c1
Show InChI InChI=1S/C23H24N4O2/c24-23(25)19-6-7-20-18(14-19)10-13-27(20)15-21(28)26-11-8-17(9-12-26)22(29)16-4-2-1-3-5-16/h1-7,10,13-14,17H,8-9,11-12,15H2,(H3,24,25)
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>1.50E+4n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against trypsin


Bioorg Med Chem Lett 9: 925-30 (1999)


BindingDB Entry DOI: 10.7270/Q2KS6QQ6
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))
BDBM50076540
PNG
(1-[2-(4-Benzyl-piperidin-1-yl)-2-oxo-ethyl]-1H-ind...)
Show SMILES NC(=N)c1ccc2n(CC(=O)N3CCC(Cc4ccccc4)CC3)ccc2c1
Show InChI InChI=1S/C23H26N4O/c24-23(25)20-6-7-21-19(15-20)10-13-27(21)16-22(28)26-11-8-18(9-12-26)14-17-4-2-1-3-5-17/h1-7,10,13,15,18H,8-9,11-12,14,16H2,(H3,24,25)
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>1.50E+4n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against trypsin


Bioorg Med Chem Lett 9: 925-30 (1999)


BindingDB Entry DOI: 10.7270/Q2KS6QQ6
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))
BDBM50076541
PNG
(1-{2-[4-(Hydroxy-phenyl-methyl)-piperidin-1-yl]-2-...)
Show SMILES NC(=N)c1ccc2n(CC(=O)N3CCC(CC3)C(O)c3ccccc3)ccc2c1
Show InChI InChI=1S/C23H26N4O2/c24-23(25)19-6-7-20-18(14-19)10-13-27(20)15-21(28)26-11-8-17(9-12-26)22(29)16-4-2-1-3-5-16/h1-7,10,13-14,17,22,29H,8-9,11-12,15H2,(H3,24,25)
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>1.50E+4n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against trypsin


Bioorg Med Chem Lett 9: 925-30 (1999)


BindingDB Entry DOI: 10.7270/Q2KS6QQ6
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50076541
PNG
(1-{2-[4-(Hydroxy-phenyl-methyl)-piperidin-1-yl]-2-...)
Show SMILES NC(=N)c1ccc2n(CC(=O)N3CCC(CC3)C(O)c3ccccc3)ccc2c1
Show InChI InChI=1S/C23H26N4O2/c24-23(25)19-6-7-20-18(14-19)10-13-27(20)15-21(28)26-11-8-17(9-12-26)22(29)16-4-2-1-3-5-16/h1-7,10,13-14,17,22,29H,8-9,11-12,15H2,(H3,24,25)
PDB

UniProtKB/SwissProt

antibodypedia
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PC sid
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PubMed
>2.10E+4n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of Coagulation factor II


Bioorg Med Chem Lett 9: 925-30 (1999)


BindingDB Entry DOI: 10.7270/Q2KS6QQ6
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50076543
PNG
(1-[2-(4-Benzoyl-piperidin-1-yl)-2-oxo-ethyl]-1H-in...)
Show SMILES NC(=N)c1ccc2n(CC(=O)N3CCC(CC3)C(=O)c3ccccc3)ccc2c1
Show InChI InChI=1S/C23H24N4O2/c24-23(25)19-6-7-20-18(14-19)10-13-27(20)15-21(28)26-11-8-17(9-12-26)22(29)16-4-2-1-3-5-16/h1-7,10,13-14,17H,8-9,11-12,15H2,(H3,24,25)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

PubMed
>2.10E+4n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of Coagulation factor II


Bioorg Med Chem Lett 9: 925-30 (1999)


BindingDB Entry DOI: 10.7270/Q2KS6QQ6
More data for this
Ligand-Target Pair