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BDBM50079230 3-(3-Carbamimidoyl-phenyl)-5-ethoxymethyl-4,5-dihydro-isoxazole-5-carboxylic acid [5-(2-sulfamoyl-phenyl)-pyridin-2-yl]-amide; TFA::CHEMBL1183796::CHEMBL318112

SMILES: CCOCC1(CC(=NO1)c1cccc(c1)C(N)=N)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O

InChI Key: InChIKey=MJYHESARPKNXPY-UHFFFAOYSA-N

Data: 4 KI

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 4 hits for monomerid = 50079230   
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))
BDBM50079230
PNG
(3-(3-Carbamimidoyl-phenyl)-5-ethoxymethyl-4,5-dihy...)
Show SMILES CCOCC1(CC(=NO1)c1cccc(c1)C(N)=N)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |c:6|
Show InChI InChI=1S/C25H26N6O5S/c1-2-35-15-25(13-20(31-36-25)16-6-5-7-17(12-16)23(26)27)24(32)30-22-11-10-18(14-29-22)19-8-3-4-9-21(19)37(28,33)34/h3-12,14H,2,13,15H2,1H3,(H3,26,27)(H2,28,33,34)(H,29,30,32)
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0.800n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity towards human purified Coagulation factor Xa (FXa)


J Med Chem 42: 2760-73 (1999)


Article DOI: 10.1021/jm980406a
BindingDB Entry DOI: 10.7270/Q28W3CHG
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50079230
PNG
(3-(3-Carbamimidoyl-phenyl)-5-ethoxymethyl-4,5-dihy...)
Show SMILES CCOCC1(CC(=NO1)c1cccc(c1)C(N)=N)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |c:6|
Show InChI InChI=1S/C25H26N6O5S/c1-2-35-15-25(13-20(31-36-25)16-6-5-7-17(12-16)23(26)27)24(32)30-22-11-10-18(14-29-22)19-8-3-4-9-21(19)37(28,33)34/h3-12,14H,2,13,15H2,1H3,(H3,26,27)(H2,28,33,34)(H,29,30,32)
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2.80n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity towards human purified Coagulation factor Xa (FXa)


J Med Chem 42: 2760-73 (1999)


Article DOI: 10.1021/jm980406a
BindingDB Entry DOI: 10.7270/Q28W3CHG
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50079230
PNG
(3-(3-Carbamimidoyl-phenyl)-5-ethoxymethyl-4,5-dihy...)
Show SMILES CCOCC1(CC(=NO1)c1cccc(c1)C(N)=N)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |c:6|
Show InChI InChI=1S/C25H26N6O5S/c1-2-35-15-25(13-20(31-36-25)16-6-5-7-17(12-16)23(26)27)24(32)30-22-11-10-18(14-29-22)19-8-3-4-9-21(19)37(28,33)34/h3-12,14H,2,13,15H2,1H3,(H3,26,27)(H2,28,33,34)(H,29,30,32)
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40n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity towards trypsin obtained from human purified enzymes


J Med Chem 42: 2760-73 (1999)


Article DOI: 10.1021/jm980406a
BindingDB Entry DOI: 10.7270/Q28W3CHG
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50079230
PNG
(3-(3-Carbamimidoyl-phenyl)-5-ethoxymethyl-4,5-dihy...)
Show SMILES CCOCC1(CC(=NO1)c1cccc(c1)C(N)=N)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |c:6|
Show InChI InChI=1S/C25H26N6O5S/c1-2-35-15-25(13-20(31-36-25)16-6-5-7-17(12-16)23(26)27)24(32)30-22-11-10-18(14-29-22)19-8-3-4-9-21(19)37(28,33)34/h3-12,14H,2,13,15H2,1H3,(H3,26,27)(H2,28,33,34)(H,29,30,32)
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8.40E+3n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin obtained from human purified enzymes


J Med Chem 42: 2760-73 (1999)


Article DOI: 10.1021/jm980406a
BindingDB Entry DOI: 10.7270/Q28W3CHG
More data for this
Ligand-Target Pair