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BDBM50079211 CHEMBL327404::{3-(3-Carbamimidoyl-phenyl)-5-[5-(2-sulfamoyl-phenyl)-pyridin-2-ylcarbamoyl]-4,5-dihydro-isoxazol-5-yl}-acetic acid methyl ester; TFA

SMILES: COC(=O)CC1(CC(=NO1)c1cccc(c1)C(N)=N)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O

InChI Key: InChIKey=ZBAFGDZBJMAQPN-UHFFFAOYSA-N

Data: 15 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 15 hits for monomerid = 50079211   
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))
BDBM50079211
PNG
(CHEMBL327404 | {3-(3-Carbamimidoyl-phenyl)-5-[5-(2...)
Show SMILES COC(=O)CC1(CC(=NO1)c1cccc(c1)C(N)=N)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |c:7|
Show InChI InChI=1S/C25H24N6O6S/c1-36-22(32)13-25(12-19(31-37-25)15-5-4-6-16(11-15)23(26)27)24(33)30-21-10-9-17(14-29-21)18-7-2-3-8-20(18)38(28,34)35/h2-11,14H,12-13H2,1H3,(H3,26,27)(H2,28,34,35)(H,29,30,33)
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0.830n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity to purified human coagulation factor Xa (FXa)


J Med Chem 42: 2752-9 (1999)


Article DOI: 10.1021/jm980405i
BindingDB Entry DOI: 10.7270/Q28P616C
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50079211
PNG
(CHEMBL327404 | {3-(3-Carbamimidoyl-phenyl)-5-[5-(2...)
Show SMILES COC(=O)CC1(CC(=NO1)c1cccc(c1)C(N)=N)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |c:7|
Show InChI InChI=1S/C25H24N6O6S/c1-36-22(32)13-25(12-19(31-37-25)15-5-4-6-16(11-15)23(26)27)24(33)30-21-10-9-17(14-29-21)18-7-2-3-8-20(18)38(28,34)35/h2-11,14H,12-13H2,1H3,(H3,26,27)(H2,28,34,35)(H,29,30,33)
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0.960n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity to purified human coagulation factor Xa (FXa)


J Med Chem 42: 2752-9 (1999)


Article DOI: 10.1021/jm980405i
BindingDB Entry DOI: 10.7270/Q28P616C
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50079211
PNG
(CHEMBL327404 | {3-(3-Carbamimidoyl-phenyl)-5-[5-(2...)
Show SMILES COC(=O)CC1(CC(=NO1)c1cccc(c1)C(N)=N)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |c:7|
Show InChI InChI=1S/C25H24N6O6S/c1-36-22(32)13-25(12-19(31-37-25)15-5-4-6-16(11-15)23(26)27)24(33)30-21-10-9-17(14-29-21)18-7-2-3-8-20(18)38(28,34)35/h2-11,14H,12-13H2,1H3,(H3,26,27)(H2,28,34,35)(H,29,30,33)
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0.960n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity to purified human coagulation factor Xa (FXa)


J Med Chem 42: 2752-9 (1999)


Article DOI: 10.1021/jm980405i
BindingDB Entry DOI: 10.7270/Q28P616C
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50079211
PNG
(CHEMBL327404 | {3-(3-Carbamimidoyl-phenyl)-5-[5-(2...)
Show SMILES COC(=O)CC1(CC(=NO1)c1cccc(c1)C(N)=N)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |c:7|
Show InChI InChI=1S/C25H24N6O6S/c1-36-22(32)13-25(12-19(31-37-25)15-5-4-6-16(11-15)23(26)27)24(33)30-21-10-9-17(14-29-21)18-7-2-3-8-20(18)38(28,34)35/h2-11,14H,12-13H2,1H3,(H3,26,27)(H2,28,34,35)(H,29,30,33)
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2.30n/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))
BDBM50079211
PNG
(CHEMBL327404 | {3-(3-Carbamimidoyl-phenyl)-5-[5-(2...)
Show SMILES COC(=O)CC1(CC(=NO1)c1cccc(c1)C(N)=N)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |c:7|
Show InChI InChI=1S/C25H24N6O6S/c1-36-22(32)13-25(12-19(31-37-25)15-5-4-6-16(11-15)23(26)27)24(33)30-21-10-9-17(14-29-21)18-7-2-3-8-20(18)38(28,34)35/h2-11,14H,12-13H2,1H3,(H3,26,27)(H2,28,34,35)(H,29,30,33)
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7n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity to purified human coagulation factor Xa (FXa)


J Med Chem 42: 2752-9 (1999)


Article DOI: 10.1021/jm980405i
BindingDB Entry DOI: 10.7270/Q28P616C
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50079211
PNG
(CHEMBL327404 | {3-(3-Carbamimidoyl-phenyl)-5-[5-(2...)
Show SMILES COC(=O)CC1(CC(=NO1)c1cccc(c1)C(N)=N)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |c:7|
Show InChI InChI=1S/C25H24N6O6S/c1-36-22(32)13-25(12-19(31-37-25)15-5-4-6-16(11-15)23(26)27)24(33)30-21-10-9-17(14-29-21)18-7-2-3-8-20(18)38(28,34)35/h2-11,14H,12-13H2,1H3,(H3,26,27)(H2,28,34,35)(H,29,30,33)
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17n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
The binding affinity was measured towards human purified trypsin


J Med Chem 42: 2752-9 (1999)


Article DOI: 10.1021/jm980405i
BindingDB Entry DOI: 10.7270/Q28P616C
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50079211
PNG
(CHEMBL327404 | {3-(3-Carbamimidoyl-phenyl)-5-[5-(2...)
Show SMILES COC(=O)CC1(CC(=NO1)c1cccc(c1)C(N)=N)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |c:7|
Show InChI InChI=1S/C25H24N6O6S/c1-36-22(32)13-25(12-19(31-37-25)15-5-4-6-16(11-15)23(26)27)24(33)30-21-10-9-17(14-29-21)18-7-2-3-8-20(18)38(28,34)35/h2-11,14H,12-13H2,1H3,(H3,26,27)(H2,28,34,35)(H,29,30,33)
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25n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
The binding affinity was measured towards human purified trypsin


J Med Chem 42: 2752-9 (1999)


Article DOI: 10.1021/jm980405i
BindingDB Entry DOI: 10.7270/Q28P616C
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50079211
PNG
(CHEMBL327404 | {3-(3-Carbamimidoyl-phenyl)-5-[5-(2...)
Show SMILES COC(=O)CC1(CC(=NO1)c1cccc(c1)C(N)=N)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |c:7|
Show InChI InChI=1S/C25H24N6O6S/c1-36-22(32)13-25(12-19(31-37-25)15-5-4-6-16(11-15)23(26)27)24(33)30-21-10-9-17(14-29-21)18-7-2-3-8-20(18)38(28,34)35/h2-11,14H,12-13H2,1H3,(H3,26,27)(H2,28,34,35)(H,29,30,33)
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25n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
The binding affinity was measured towards human purified trypsin


J Med Chem 42: 2752-9 (1999)


Article DOI: 10.1021/jm980405i
BindingDB Entry DOI: 10.7270/Q28P616C
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50079211
PNG
(CHEMBL327404 | {3-(3-Carbamimidoyl-phenyl)-5-[5-(2...)
Show SMILES COC(=O)CC1(CC(=NO1)c1cccc(c1)C(N)=N)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |c:7|
Show InChI InChI=1S/C25H24N6O6S/c1-36-22(32)13-25(12-19(31-37-25)15-5-4-6-16(11-15)23(26)27)24(33)30-21-10-9-17(14-29-21)18-7-2-3-8-20(18)38(28,34)35/h2-11,14H,12-13H2,1H3,(H3,26,27)(H2,28,34,35)(H,29,30,33)
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52n/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
Trypsin-1


(Homo sapiens (Human))
BDBM50079211
PNG
(CHEMBL327404 | {3-(3-Carbamimidoyl-phenyl)-5-[5-(2...)
Show SMILES COC(=O)CC1(CC(=NO1)c1cccc(c1)C(N)=N)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |c:7|
Show InChI InChI=1S/C25H24N6O6S/c1-36-22(32)13-25(12-19(31-37-25)15-5-4-6-16(11-15)23(26)27)24(33)30-21-10-9-17(14-29-21)18-7-2-3-8-20(18)38(28,34)35/h2-11,14H,12-13H2,1H3,(H3,26,27)(H2,28,34,35)(H,29,30,33)
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130n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
The binding affinity was measured towards human purified trypsin


J Med Chem 42: 2752-9 (1999)


Article DOI: 10.1021/jm980405i
BindingDB Entry DOI: 10.7270/Q28P616C
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50079211
PNG
(CHEMBL327404 | {3-(3-Carbamimidoyl-phenyl)-5-[5-(2...)
Show SMILES COC(=O)CC1(CC(=NO1)c1cccc(c1)C(N)=N)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |c:7|
Show InChI InChI=1S/C25H24N6O6S/c1-36-22(32)13-25(12-19(31-37-25)15-5-4-6-16(11-15)23(26)27)24(33)30-21-10-9-17(14-29-21)18-7-2-3-8-20(18)38(28,34)35/h2-11,14H,12-13H2,1H3,(H3,26,27)(H2,28,34,35)(H,29,30,33)
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2.90E+3n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
The binding affinity towards thrombin obtained from human purified enzymes.


J Med Chem 42: 2752-9 (1999)


Article DOI: 10.1021/jm980405i
BindingDB Entry DOI: 10.7270/Q28P616C
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50079211
PNG
(CHEMBL327404 | {3-(3-Carbamimidoyl-phenyl)-5-[5-(2...)
Show SMILES COC(=O)CC1(CC(=NO1)c1cccc(c1)C(N)=N)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |c:7|
Show InChI InChI=1S/C25H24N6O6S/c1-36-22(32)13-25(12-19(31-37-25)15-5-4-6-16(11-15)23(26)27)24(33)30-21-10-9-17(14-29-21)18-7-2-3-8-20(18)38(28,34)35/h2-11,14H,12-13H2,1H3,(H3,26,27)(H2,28,34,35)(H,29,30,33)
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3.90E+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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50079211
PNG
(CHEMBL327404 | {3-(3-Carbamimidoyl-phenyl)-5-[5-(2...)
Show SMILES COC(=O)CC1(CC(=NO1)c1cccc(c1)C(N)=N)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |c:7|
Show InChI InChI=1S/C25H24N6O6S/c1-36-22(32)13-25(12-19(31-37-25)15-5-4-6-16(11-15)23(26)27)24(33)30-21-10-9-17(14-29-21)18-7-2-3-8-20(18)38(28,34)35/h2-11,14H,12-13H2,1H3,(H3,26,27)(H2,28,34,35)(H,29,30,33)
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3.90E+3n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
The binding affinity towards thrombin obtained from human purified enzymes.


J Med Chem 42: 2752-9 (1999)


Article DOI: 10.1021/jm980405i
BindingDB Entry DOI: 10.7270/Q28P616C
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50079211
PNG
(CHEMBL327404 | {3-(3-Carbamimidoyl-phenyl)-5-[5-(2...)
Show SMILES COC(=O)CC1(CC(=NO1)c1cccc(c1)C(N)=N)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |c:7|
Show InChI InChI=1S/C25H24N6O6S/c1-36-22(32)13-25(12-19(31-37-25)15-5-4-6-16(11-15)23(26)27)24(33)30-21-10-9-17(14-29-21)18-7-2-3-8-20(18)38(28,34)35/h2-11,14H,12-13H2,1H3,(H3,26,27)(H2,28,34,35)(H,29,30,33)
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3.90E+3n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
The binding affinity towards thrombin obtained from human purified enzymes.


J Med Chem 42: 2752-9 (1999)


Article DOI: 10.1021/jm980405i
BindingDB Entry DOI: 10.7270/Q28P616C
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50079211
PNG
(CHEMBL327404 | {3-(3-Carbamimidoyl-phenyl)-5-[5-(2...)
Show SMILES COC(=O)CC1(CC(=NO1)c1cccc(c1)C(N)=N)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |c:7|
Show InChI InChI=1S/C25H24N6O6S/c1-36-22(32)13-25(12-19(31-37-25)15-5-4-6-16(11-15)23(26)27)24(33)30-21-10-9-17(14-29-21)18-7-2-3-8-20(18)38(28,34)35/h2-11,14H,12-13H2,1H3,(H3,26,27)(H2,28,34,35)(H,29,30,33)
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1.80E+4n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
The binding affinity towards thrombin obtained from human purified enzymes.


J Med Chem 42: 2752-9 (1999)


Article DOI: 10.1021/jm980405i
BindingDB Entry DOI: 10.7270/Q28P616C
More data for this
Ligand-Target Pair