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2 similar compounds to monomer 50112494

Compile data set for download or QSAR
Wt: 527.6
BDBM50112516
Wt: 513.5
BDBM50112524

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50112516,50112524   
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))
BDBM50112524
PNG
(7-{2-Ethyl-5-[1-(1-imino-ethyl)-piperidin-4-yloxy]...)
Show SMILES CCc1nc2c(c(OC3CCN(CC3)C(C)=N)ccc2n1Cc1ccc2ccc(cc2c1)C(N)=N)[N+]([O-])=O
Show InChI InChI=1S/C28H31N7O3/c1-3-25-32-26-23(34(25)16-18-4-5-19-6-7-20(28(30)31)15-21(19)14-18)8-9-24(27(26)35(36)37)38-22-10-12-33(13-11-22)17(2)29/h4-9,14-15,22,29H,3,10-13,16H2,1-2H3,(H3,30,31)
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0.100n/an/an/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Tested in vitro for the inhibitory potency against Coagulation factor Xa


Bioorg Med Chem Lett 12: 1311-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00145-2
BindingDB Entry DOI: 10.7270/Q2X066CP
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50112516
PNG
(7-{5-[1-(1-Imino-ethyl)-piperidin-4-yloxy]-2-isopr...)
Show SMILES CC(C)c1nc2c(c(OC3CCN(CC3)C(C)=N)ccc2n1Cc1ccc2ccc(cc2c1)C(N)=N)[N+]([O-])=O
Show InChI InChI=1S/C29H33N7O3/c1-17(2)29-33-26-24(35(29)16-19-4-5-20-6-7-21(28(31)32)15-22(20)14-19)8-9-25(27(26)36(37)38)39-23-10-12-34(13-11-23)18(3)30/h4-9,14-15,17,23,30H,10-13,16H2,1-3H3,(H3,31,32)
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0.200n/an/an/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Tested in vitro for the inhibitory potency against Coagulation factor Xa


Bioorg Med Chem Lett 12: 1311-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00145-2
BindingDB Entry DOI: 10.7270/Q2X066CP
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50112516
PNG
(7-{5-[1-(1-Imino-ethyl)-piperidin-4-yloxy]-2-isopr...)
Show SMILES CC(C)c1nc2c(c(OC3CCN(CC3)C(C)=N)ccc2n1Cc1ccc2ccc(cc2c1)C(N)=N)[N+]([O-])=O
Show InChI InChI=1S/C29H33N7O3/c1-17(2)29-33-26-24(35(29)16-19-4-5-20-6-7-21(28(31)32)15-22(20)14-19)8-9-25(27(26)36(37)38)39-23-10-12-34(13-11-23)18(3)30/h4-9,14-15,17,23,30H,10-13,16H2,1-3H3,(H3,31,32)
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3n/an/an/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Tested in vitro for the selectivity against trypsin (Trp)


Bioorg Med Chem Lett 12: 1311-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00145-2
BindingDB Entry DOI: 10.7270/Q2X066CP
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50112524
PNG
(7-{2-Ethyl-5-[1-(1-imino-ethyl)-piperidin-4-yloxy]...)
Show SMILES CCc1nc2c(c(OC3CCN(CC3)C(C)=N)ccc2n1Cc1ccc2ccc(cc2c1)C(N)=N)[N+]([O-])=O
Show InChI InChI=1S/C28H31N7O3/c1-3-25-32-26-23(34(25)16-18-4-5-19-6-7-20(28(30)31)15-21(19)14-18)8-9-24(27(26)35(36)37)38-22-10-12-33(13-11-22)17(2)29/h4-9,14-15,22,29H,3,10-13,16H2,1-2H3,(H3,30,31)
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5n/an/an/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Tested in vitro for the selectivity against trypsin (Trp)


Bioorg Med Chem Lett 12: 1311-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00145-2
BindingDB Entry DOI: 10.7270/Q2X066CP
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50112524
PNG
(7-{2-Ethyl-5-[1-(1-imino-ethyl)-piperidin-4-yloxy]...)
Show SMILES CCc1nc2c(c(OC3CCN(CC3)C(C)=N)ccc2n1Cc1ccc2ccc(cc2c1)C(N)=N)[N+]([O-])=O
Show InChI InChI=1S/C28H31N7O3/c1-3-25-32-26-23(34(25)16-18-4-5-19-6-7-20(28(30)31)15-21(19)14-18)8-9-24(27(26)35(36)37)38-22-10-12-33(13-11-22)17(2)29/h4-9,14-15,22,29H,3,10-13,16H2,1-2H3,(H3,30,31)
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3.00E+3n/an/an/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Tested in vitro for the selectivity against thrombin (IIa)


Bioorg Med Chem Lett 12: 1311-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00145-2
BindingDB Entry DOI: 10.7270/Q2X066CP
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50112516
PNG
(7-{5-[1-(1-Imino-ethyl)-piperidin-4-yloxy]-2-isopr...)
Show SMILES CC(C)c1nc2c(c(OC3CCN(CC3)C(C)=N)ccc2n1Cc1ccc2ccc(cc2c1)C(N)=N)[N+]([O-])=O
Show InChI InChI=1S/C29H33N7O3/c1-17(2)29-33-26-24(35(29)16-19-4-5-20-6-7-21(28(31)32)15-22(20)14-19)8-9-25(27(26)36(37)38)39-23-10-12-34(13-11-23)18(3)30/h4-9,14-15,17,23,30H,10-13,16H2,1-3H3,(H3,31,32)
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>5.00E+3n/an/an/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Tested in vitro for the selectivity against thrombin (IIa)


Bioorg Med Chem Lett 12: 1311-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00145-2
BindingDB Entry DOI: 10.7270/Q2X066CP
More data for this
Ligand-Target Pair