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BDBM17284 2-{[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydro-1H-imidazol-2-yl)phenoxy]pyridin-4-yl](methyl)amino}acetic acid::CHEMBL73193::CI-1031::ZK-807834

SMILES: CN(CC(O)=O)c1c(F)c(Oc2cccc(c2)C2=NCCN2C)nc(Oc2cc(ccc2O)C(N)=N)c1F

InChI Key: InChIKey=NPNSVNGQJGRSNR-UHFFFAOYSA-N

Data: 9 KI

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 17284   
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
Trypsin


(Bos taurus (bovine))
BDBM17284
PNG
(2-{[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-diflu...)
Show SMILES CN(CC(O)=O)c1c(F)c(Oc2cccc(c2)C2=NCCN2C)nc(Oc2cc(ccc2O)C(N)=N)c1F
Show InChI InChI=1S/C25H24F2N6O5/c1-32-9-8-30-23(32)14-4-3-5-15(10-14)37-24-19(26)21(33(2)12-18(35)36)20(27)25(31-24)38-17-11-13(22(28)29)6-7-16(17)34/h3-7,10-11,34H,8-9,12H2,1-2H3,(H3,28,29)(H,35,36)
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280 -8.84n/an/an/an/an/a7.522



Berlex



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


Biochemistry 39: 12534-42 (2000)


Article DOI: 10.1021/bi001477q
BindingDB Entry DOI: 10.7270/Q2C827JM
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (human))
BDBM17284
PNG
(2-{[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-diflu...)
Show SMILES CN(CC(O)=O)c1c(F)c(Oc2cccc(c2)C2=NCCN2C)nc(Oc2cc(ccc2O)C(N)=N)c1F
Show InChI InChI=1S/C25H24F2N6O5/c1-32-9-8-30-23(32)14-4-3-5-15(10-14)37-24-19(26)21(33(2)12-18(35)36)20(27)25(31-24)38-17-11-13(22(28)29)6-7-16(17)34/h3-7,10-11,34H,8-9,12H2,1-2H3,(H3,28,29)(H,35,36)
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0.110 -13.4n/an/an/an/an/a7.522



Berlex



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


Biochemistry 39: 12534-42 (2000)


Article DOI: 10.1021/bi001477q
BindingDB Entry DOI: 10.7270/Q2C827JM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (human))
BDBM17284
PNG
(2-{[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-diflu...)
Show SMILES CN(CC(O)=O)c1c(F)c(Oc2cccc(c2)C2=NCCN2C)nc(Oc2cc(ccc2O)C(N)=N)c1F
Show InChI InChI=1S/C25H24F2N6O5/c1-32-9-8-30-23(32)14-4-3-5-15(10-14)37-24-19(26)21(33(2)12-18(35)36)20(27)25(31-24)38-17-11-13(22(28)29)6-7-16(17)34/h3-7,10-11,34H,8-9,12H2,1-2H3,(H3,28,29)(H,35,36)
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0.110n/an/an/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
In vitro inhibition of human coagulation factor Xa (Xa) in a purified enzyme system.


J Med Chem 42: 5415-25 (2000)


Article DOI: 10.1021/jm990456v
BindingDB Entry DOI: 10.7270/Q2TT4Q5S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prothrombin


(Homo sapiens (Human))
BDBM17284
PNG
(2-{[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-diflu...)
Show SMILES CN(CC(O)=O)c1c(F)c(Oc2cccc(c2)C2=NCCN2C)nc(Oc2cc(ccc2O)C(N)=N)c1F
Show InChI InChI=1S/C25H24F2N6O5/c1-32-9-8-30-23(32)14-4-3-5-15(10-14)37-24-19(26)21(33(2)12-18(35)36)20(27)25(31-24)38-17-11-13(22(28)29)6-7-16(17)34/h3-7,10-11,34H,8-9,12H2,1-2H3,(H3,28,29)(H,35,36)
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2.00E+3n/an/an/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against human thrombin


Bioorg Med Chem Lett 8: 2235-40 (1999)


Article DOI: 10.1016/s0960-894x(98)00386-2
BindingDB Entry DOI: 10.7270/Q2G44PGD
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM17284
PNG
(2-{[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-diflu...)
Show SMILES CN(CC(O)=O)c1c(F)c(Oc2cccc(c2)C2=NCCN2C)nc(Oc2cc(ccc2O)C(N)=N)c1F
Show InChI InChI=1S/C25H24F2N6O5/c1-32-9-8-30-23(32)14-4-3-5-15(10-14)37-24-19(26)21(33(2)12-18(35)36)20(27)25(31-24)38-17-11-13(22(28)29)6-7-16(17)34/h3-7,10-11,34H,8-9,12H2,1-2H3,(H3,28,29)(H,35,36)
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280n/an/an/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against bovine trypsin


Bioorg Med Chem Lett 8: 2235-40 (1999)


Article DOI: 10.1016/s0960-894x(98)00386-2
BindingDB Entry DOI: 10.7270/Q2G44PGD
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (human))
BDBM17284
PNG
(2-{[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-diflu...)
Show SMILES CN(CC(O)=O)c1c(F)c(Oc2cccc(c2)C2=NCCN2C)nc(Oc2cc(ccc2O)C(N)=N)c1F
Show InChI InChI=1S/C25H24F2N6O5/c1-32-9-8-30-23(32)14-4-3-5-15(10-14)37-24-19(26)21(33(2)12-18(35)36)20(27)25(31-24)38-17-11-13(22(28)29)6-7-16(17)34/h3-7,10-11,34H,8-9,12H2,1-2H3,(H3,28,29)(H,35,36)
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0.110n/an/an/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against human Coagulation factor X


Bioorg Med Chem Lett 8: 2235-40 (1999)


Article DOI: 10.1016/s0960-894x(98)00386-2
BindingDB Entry DOI: 10.7270/Q2G44PGD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prothrombin


(Homo sapiens (Human))
BDBM17284
PNG
(2-{[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-diflu...)
Show SMILES CN(CC(O)=O)c1c(F)c(Oc2cccc(c2)C2=NCCN2C)nc(Oc2cc(ccc2O)C(N)=N)c1F
Show InChI InChI=1S/C25H24F2N6O5/c1-32-9-8-30-23(32)14-4-3-5-15(10-14)37-24-19(26)21(33(2)12-18(35)36)20(27)25(31-24)38-17-11-13(22(28)29)6-7-16(17)34/h3-7,10-11,34H,8-9,12H2,1-2H3,(H3,28,29)(H,35,36)
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2.00E+3n/an/an/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Inhibitory potency was measured against human thrombin


J Med Chem 41: 3557-62 (1998)


Article DOI: 10.1021/jm980280h
BindingDB Entry DOI: 10.7270/Q2KS6QPR
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM17284
PNG
(2-{[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-diflu...)
Show SMILES CN(CC(O)=O)c1c(F)c(Oc2cccc(c2)C2=NCCN2C)nc(Oc2cc(ccc2O)C(N)=N)c1F
Show InChI InChI=1S/C25H24F2N6O5/c1-32-9-8-30-23(32)14-4-3-5-15(10-14)37-24-19(26)21(33(2)12-18(35)36)20(27)25(31-24)38-17-11-13(22(28)29)6-7-16(17)34/h3-7,10-11,34H,8-9,12H2,1-2H3,(H3,28,29)(H,35,36)
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280n/an/an/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Inhibitory potency was measured against bovine trypsin.


J Med Chem 41: 3557-62 (1998)


Article DOI: 10.1021/jm980280h
BindingDB Entry DOI: 10.7270/Q2KS6QPR
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (human))
BDBM17284
PNG
(2-{[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-diflu...)
Show SMILES CN(CC(O)=O)c1c(F)c(Oc2cccc(c2)C2=NCCN2C)nc(Oc2cc(ccc2O)C(N)=N)c1F
Show InChI InChI=1S/C25H24F2N6O5/c1-32-9-8-30-23(32)14-4-3-5-15(10-14)37-24-19(26)21(33(2)12-18(35)36)20(27)25(31-24)38-17-11-13(22(28)29)6-7-16(17)34/h3-7,10-11,34H,8-9,12H2,1-2H3,(H3,28,29)(H,35,36)
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Article
PubMed
0.110n/an/an/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Inhibitory potency was measured against human coagulation factor X


J Med Chem 41: 3557-62 (1998)


Article DOI: 10.1021/jm980280h
BindingDB Entry DOI: 10.7270/Q2KS6QPR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)