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2 similar compounds to monomer 50112488

Compile data set for download or QSAR
Wt: 460.5
BDBM50112503
Wt: 450.5
BDBM50112506

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50112503,50112506   
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))
BDBM50112506
PNG
(3-(3-{4-[1-(1-Imino-ethyl)-piperidin-4-yloxy]-3-ni...)
Show SMILES C\C(CNc1ccc(OC2CC[N+](CC2)=C(C)[NH-])c(c1)[N+]([O-])=O)=C/c1cccc(c1)C(N)=N
Show InChI InChI=1S/C24H30N6O3/c1-16(12-18-4-3-5-19(13-18)24(26)27)15-28-20-6-7-23(22(14-20)30(31)32)33-21-8-10-29(11-9-21)17(2)25/h3-7,12-14,21,25,28H,8-11,15H2,1-2H3,(H3,26,27)/b16-12+
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0.0700n/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))
BDBM50112503
PNG
(7-({4-[1-(1-Imino-ethyl)-piperidin-4-yloxy]-3-nitr...)
Show SMILES CC([NH-])=[N+]1CCC(CC1)Oc1ccc(NCc2ccc3ccc(cc3c2)C(N)=N)cc1[N+]([O-])=O
Show InChI InChI=1S/C25H28N6O3/c1-16(26)30-10-8-22(9-11-30)34-24-7-6-21(14-23(24)31(32)33)29-15-17-2-3-18-4-5-19(25(27)28)13-20(18)12-17/h2-7,12-14,22,26,29H,8-11,15H2,1H3,(H3,27,28)
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0.0800n/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))
BDBM50112506
PNG
(3-(3-{4-[1-(1-Imino-ethyl)-piperidin-4-yloxy]-3-ni...)
Show SMILES C\C(CNc1ccc(OC2CC[N+](CC2)=C(C)[NH-])c(c1)[N+]([O-])=O)=C/c1cccc(c1)C(N)=N
Show InChI InChI=1S/C24H30N6O3/c1-16(12-18-4-3-5-19(13-18)24(26)27)15-28-20-6-7-23(22(14-20)30(31)32)33-21-8-10-29(11-9-21)17(2)25/h3-7,12-14,21,25,28H,8-11,15H2,1-2H3,(H3,26,27)/b16-12+
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5n/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))
BDBM50112503
PNG
(7-({4-[1-(1-Imino-ethyl)-piperidin-4-yloxy]-3-nitr...)
Show SMILES CC([NH-])=[N+]1CCC(CC1)Oc1ccc(NCc2ccc3ccc(cc3c2)C(N)=N)cc1[N+]([O-])=O
Show InChI InChI=1S/C25H28N6O3/c1-16(26)30-10-8-22(9-11-30)34-24-7-6-21(14-23(24)31(32)33)29-15-17-2-3-18-4-5-19(25(27)28)13-20(18)12-17/h2-7,12-14,22,26,29H,8-11,15H2,1H3,(H3,27,28)
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7n/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))
BDBM50112506
PNG
(3-(3-{4-[1-(1-Imino-ethyl)-piperidin-4-yloxy]-3-ni...)
Show SMILES C\C(CNc1ccc(OC2CC[N+](CC2)=C(C)[NH-])c(c1)[N+]([O-])=O)=C/c1cccc(c1)C(N)=N
Show InChI InChI=1S/C24H30N6O3/c1-16(12-18-4-3-5-19(13-18)24(26)27)15-28-20-6-7-23(22(14-20)30(31)32)33-21-8-10-29(11-9-21)17(2)25/h3-7,12-14,21,25,28H,8-11,15H2,1-2H3,(H3,26,27)/b16-12+
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PubMed
1.55E+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))
BDBM50112503
PNG
(7-({4-[1-(1-Imino-ethyl)-piperidin-4-yloxy]-3-nitr...)
Show SMILES CC([NH-])=[N+]1CCC(CC1)Oc1ccc(NCc2ccc3ccc(cc3c2)C(N)=N)cc1[N+]([O-])=O
Show InChI InChI=1S/C25H28N6O3/c1-16(26)30-10-8-22(9-11-30)34-24-7-6-21(14-23(24)31(32)33)29-15-17-2-3-18-4-5-19(25(27)28)13-20(18)12-17/h2-7,12-14,22,26,29H,8-11,15H2,1H3,(H3,27,28)
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.96E+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