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4 similar compounds to monomer 50112491

Compile data set for download or QSAR
Wt: 476.4
BDBM50112487
Wt: 459.5
BDBM50112495
Wt: 477.4
BDBM50112501
Wt: 448.4
BDBM50112505

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 12 hits for monomerid = 50112487,50112495,50112501,50112505   
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
Coagulation factor X


(Homo sapiens (Human))
BDBM50112505
PNG
(4-Hydroxy-3-{3-[4-(1-methyl-piperidin-4-yloxy)-3-t...)
Show SMILES CN1CCC(CC1)Oc1ccc(NC\C=C\c2cc(ccc2O)C(N)=N)cc1C(F)(F)F
Show InChI InChI=1S/C23H27F3N4O2/c1-30-11-8-18(9-12-30)32-21-7-5-17(14-19(21)23(24,25)26)29-10-2-3-15-13-16(22(27)28)4-6-20(15)31/h2-7,13-14,18,29,31H,8-12H2,1H3,(H3,27,28)/b3-2+
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0.580n/an/an/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Competitive inhibition of coagulation factor Xa


Bioorg Med Chem Lett 12: 1307-10 (2002)


Article DOI: 10.1016/s0960-894x(02)00142-7
BindingDB Entry DOI: 10.7270/Q21R6PV8
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50112495
PNG
(3-(3-{4-[1-(1-Imino-ethyl)-piperidin-4-yloxy]-3-tr...)
Show SMILES CC(=N)N1CCC(CC1)Oc1ccc(NC\C=C\c2cccc(c2)C(N)=N)cc1C(F)(F)F
Show InChI InChI=1S/C24H28F3N5O/c1-16(28)32-12-9-20(10-13-32)33-22-8-7-19(15-21(22)24(25,26)27)31-11-3-5-17-4-2-6-18(14-17)23(29)30/h2-8,14-15,20,28,31H,9-13H2,1H3,(H3,29,30)/b5-3+,28-16?
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0.880n/an/an/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Competitive inhibition of coagulation factor Xa


Bioorg Med Chem Lett 12: 1307-10 (2002)


Article DOI: 10.1016/s0960-894x(02)00142-7
BindingDB Entry DOI: 10.7270/Q21R6PV8
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50112501
PNG
(4-{4-[3-(5-Carbamimidoyl-2-hydroxy-phenyl)-allylam...)
Show SMILES NC(=N)c1ccc(O)c(C=CCNc2ccc(OC3CCN(CC3)C(N)=O)c(c2)C(F)(F)F)c1
Show InChI InChI=1S/C23H26F3N5O3/c24-23(25,26)18-13-16(4-6-20(18)34-17-7-10-31(11-8-17)22(29)33)30-9-1-2-14-12-15(21(27)28)3-5-19(14)32/h1-6,12-13,17,30,32H,7-11H2,(H3,27,28)(H2,29,33)
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7.30n/an/an/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Competitive inhibition of coagulation factor Xa


Bioorg Med Chem Lett 12: 1307-10 (2002)


Article DOI: 10.1016/s0960-894x(02)00142-7
BindingDB Entry DOI: 10.7270/Q21R6PV8
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50112487
PNG
(3-{3-[4-(1-Acetyl-piperidin-4-yloxy)-3-trifluorome...)
Show SMILES CC(=O)N1CCC(CC1)Oc1ccc(NC\C=C\c2cc(ccc2O)C(N)=N)cc1C(F)(F)F
Show InChI InChI=1S/C24H27F3N4O3/c1-15(32)31-11-8-19(9-12-31)34-22-7-5-18(14-20(22)24(25,26)27)30-10-2-3-16-13-17(23(28)29)4-6-21(16)33/h2-7,13-14,19,30,33H,8-12H2,1H3,(H3,28,29)/b3-2+
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19n/an/an/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Competitive inhibition of coagulation factor Xa


Bioorg Med Chem Lett 12: 1307-10 (2002)


Article DOI: 10.1016/s0960-894x(02)00142-7
BindingDB Entry DOI: 10.7270/Q21R6PV8
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50112495
PNG
(3-(3-{4-[1-(1-Imino-ethyl)-piperidin-4-yloxy]-3-tr...)
Show SMILES CC(=N)N1CCC(CC1)Oc1ccc(NC\C=C\c2cccc(c2)C(N)=N)cc1C(F)(F)F
Show InChI InChI=1S/C24H28F3N5O/c1-16(28)32-12-9-20(10-13-32)33-22-8-7-19(15-21(22)24(25,26)27)31-11-3-5-17-4-2-6-18(14-17)23(29)30/h2-8,14-15,20,28,31H,9-13H2,1H3,(H3,29,30)/b5-3+,28-16?
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50n/an/an/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Competitive inhibition of trypsin


Bioorg Med Chem Lett 12: 1307-10 (2002)


Article DOI: 10.1016/s0960-894x(02)00142-7
BindingDB Entry DOI: 10.7270/Q21R6PV8
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50112501
PNG
(4-{4-[3-(5-Carbamimidoyl-2-hydroxy-phenyl)-allylam...)
Show SMILES NC(=N)c1ccc(O)c(C=CCNc2ccc(OC3CCN(CC3)C(N)=O)c(c2)C(F)(F)F)c1
Show InChI InChI=1S/C23H26F3N5O3/c24-23(25,26)18-13-16(4-6-20(18)34-17-7-10-31(11-8-17)22(29)33)30-9-1-2-14-12-15(21(27)28)3-5-19(14)32/h1-6,12-13,17,30,32H,7-11H2,(H3,27,28)(H2,29,33)
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250n/an/an/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Competitive inhibition of coagulation factor IIa


Bioorg Med Chem Lett 12: 1307-10 (2002)


Article DOI: 10.1016/s0960-894x(02)00142-7
BindingDB Entry DOI: 10.7270/Q21R6PV8
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50112487
PNG
(3-{3-[4-(1-Acetyl-piperidin-4-yloxy)-3-trifluorome...)
Show SMILES CC(=O)N1CCC(CC1)Oc1ccc(NC\C=C\c2cc(ccc2O)C(N)=N)cc1C(F)(F)F
Show InChI InChI=1S/C24H27F3N4O3/c1-15(32)31-11-8-19(9-12-31)34-22-7-5-18(14-20(22)24(25,26)27)30-10-2-3-16-13-17(23(28)29)4-6-21(16)33/h2-7,13-14,19,30,33H,8-12H2,1H3,(H3,28,29)/b3-2+
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480n/an/an/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Competitive inhibition of coagulation factor IIa


Bioorg Med Chem Lett 12: 1307-10 (2002)


Article DOI: 10.1016/s0960-894x(02)00142-7
BindingDB Entry DOI: 10.7270/Q21R6PV8
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50112501
PNG
(4-{4-[3-(5-Carbamimidoyl-2-hydroxy-phenyl)-allylam...)
Show SMILES NC(=N)c1ccc(O)c(C=CCNc2ccc(OC3CCN(CC3)C(N)=O)c(c2)C(F)(F)F)c1
Show InChI InChI=1S/C23H26F3N5O3/c24-23(25,26)18-13-16(4-6-20(18)34-17-7-10-31(11-8-17)22(29)33)30-9-1-2-14-12-15(21(27)28)3-5-19(14)32/h1-6,12-13,17,30,32H,7-11H2,(H3,27,28)(H2,29,33)
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520n/an/an/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Competitive inhibition of trypsin


Bioorg Med Chem Lett 12: 1307-10 (2002)


Article DOI: 10.1016/s0960-894x(02)00142-7
BindingDB Entry DOI: 10.7270/Q21R6PV8
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50112505
PNG
(4-Hydroxy-3-{3-[4-(1-methyl-piperidin-4-yloxy)-3-t...)
Show SMILES CN1CCC(CC1)Oc1ccc(NC\C=C\c2cc(ccc2O)C(N)=N)cc1C(F)(F)F
Show InChI InChI=1S/C23H27F3N4O2/c1-30-11-8-18(9-12-30)32-21-7-5-17(14-19(21)23(24,25)26)29-10-2-3-15-13-16(22(27)28)4-6-20(15)31/h2-7,13-14,18,29,31H,8-12H2,1H3,(H3,27,28)/b3-2+
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630n/an/an/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Competitive inhibition of trypsin


Bioorg Med Chem Lett 12: 1307-10 (2002)


Article DOI: 10.1016/s0960-894x(02)00142-7
BindingDB Entry DOI: 10.7270/Q21R6PV8
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50112487
PNG
(3-{3-[4-(1-Acetyl-piperidin-4-yloxy)-3-trifluorome...)
Show SMILES CC(=O)N1CCC(CC1)Oc1ccc(NC\C=C\c2cc(ccc2O)C(N)=N)cc1C(F)(F)F
Show InChI InChI=1S/C24H27F3N4O3/c1-15(32)31-11-8-19(9-12-31)34-22-7-5-18(14-20(22)24(25,26)27)30-10-2-3-16-13-17(23(28)29)4-6-21(16)33/h2-7,13-14,19,30,33H,8-12H2,1H3,(H3,28,29)/b3-2+
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830n/an/an/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Competitive inhibition of trypsin


Bioorg Med Chem Lett 12: 1307-10 (2002)


Article DOI: 10.1016/s0960-894x(02)00142-7
BindingDB Entry DOI: 10.7270/Q21R6PV8
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50112505
PNG
(4-Hydroxy-3-{3-[4-(1-methyl-piperidin-4-yloxy)-3-t...)
Show SMILES CN1CCC(CC1)Oc1ccc(NC\C=C\c2cc(ccc2O)C(N)=N)cc1C(F)(F)F
Show InChI InChI=1S/C23H27F3N4O2/c1-30-11-8-18(9-12-30)32-21-7-5-17(14-19(21)23(24,25)26)29-10-2-3-15-13-16(22(27)28)4-6-20(15)31/h2-7,13-14,18,29,31H,8-12H2,1H3,(H3,27,28)/b3-2+
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1.82E+3n/an/an/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Competitive inhibition of coagulation factor IIa


Bioorg Med Chem Lett 12: 1307-10 (2002)


Article DOI: 10.1016/s0960-894x(02)00142-7
BindingDB Entry DOI: 10.7270/Q21R6PV8
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50112495
PNG
(3-(3-{4-[1-(1-Imino-ethyl)-piperidin-4-yloxy]-3-tr...)
Show SMILES CC(=N)N1CCC(CC1)Oc1ccc(NC\C=C\c2cccc(c2)C(N)=N)cc1C(F)(F)F
Show InChI InChI=1S/C24H28F3N5O/c1-16(28)32-12-9-20(10-13-32)33-22-8-7-19(15-21(22)24(25,26)27)31-11-3-5-17-4-2-6-18(14-17)23(29)30/h2-8,14-15,20,28,31H,9-13H2,1H3,(H3,29,30)/b5-3+,28-16?
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2.14E+3n/an/an/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Competitive inhibition of coagulation factor IIa


Bioorg Med Chem Lett 12: 1307-10 (2002)


Article DOI: 10.1016/s0960-894x(02)00142-7
BindingDB Entry DOI: 10.7270/Q21R6PV8
More data for this
Ligand-Target Pair