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BDBM50079250 3-(3-Carbamimidoyl-phenyl)-5-tetrazol-1-ylmethyl-4,5-dihydro-isoxazole-5-carboxylic acid (3-methyl-2'-sulfamoyl-biphenyl-4-yl)-amide; TFA::CHEMBL329460

SMILES: Cc1cc(ccc1NC(=O)C1(Cn2cnnn2)CC(=NO1)c1cccc(c1)C(N)=N)-c1ccccc1S(N)(=O)=O

InChI Key: InChIKey=PHHWZEWSGHCFRK-UHFFFAOYSA-N

Data: 3 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 3 hits for monomerid = 50079250   
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))
BDBM50079250
PNG
(3-(3-Carbamimidoyl-phenyl)-5-tetrazol-1-ylmethyl-4...)
Show SMILES Cc1cc(ccc1NC(=O)C1(Cn2cnnn2)CC(=NO1)c1cccc(c1)C(N)=N)-c1ccccc1S(N)(=O)=O |c:20|
Show InChI InChI=1S/C26H25N9O4S/c1-16-11-17(20-7-2-3-8-23(20)40(29,37)38)9-10-21(16)31-25(36)26(14-35-15-30-33-34-35)13-22(32-39-26)18-5-4-6-19(12-18)24(27)28/h2-12,15H,13-14H2,1H3,(H3,27,28)(H,31,36)(H2,29,37,38)
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1n/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))
BDBM50079250
PNG
(3-(3-Carbamimidoyl-phenyl)-5-tetrazol-1-ylmethyl-4...)
Show SMILES Cc1cc(ccc1NC(=O)C1(Cn2cnnn2)CC(=NO1)c1cccc(c1)C(N)=N)-c1ccccc1S(N)(=O)=O |c:20|
Show InChI InChI=1S/C26H25N9O4S/c1-16-11-17(20-7-2-3-8-23(20)40(29,37)38)9-10-21(16)31-25(36)26(14-35-15-30-33-34-35)13-22(32-39-26)18-5-4-6-19(12-18)24(27)28/h2-12,15H,13-14H2,1H3,(H3,27,28)(H,31,36)(H2,29,37,38)
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200n/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))
BDBM50079250
PNG
(3-(3-Carbamimidoyl-phenyl)-5-tetrazol-1-ylmethyl-4...)
Show SMILES Cc1cc(ccc1NC(=O)C1(Cn2cnnn2)CC(=NO1)c1cccc(c1)C(N)=N)-c1ccccc1S(N)(=O)=O |c:20|
Show InChI InChI=1S/C26H25N9O4S/c1-16-11-17(20-7-2-3-8-23(20)40(29,37)38)9-10-21(16)31-25(36)26(14-35-15-30-33-34-35)13-22(32-39-26)18-5-4-6-19(12-18)24(27)28/h2-12,15H,13-14H2,1H3,(H3,27,28)(H,31,36)(H2,29,37,38)
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antibodypedia
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300n/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