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BDBM50111728 4-Fluoro-2-({1-[((R)-1-formyl-4-guanidino-butylcarbamoyl)-methyl]-6-methyl-2-oxo-1,2-dihydro-pyridin-3-ylsulfamoyl}-methyl)-benzoic acid methyl ester::CHEMBL19831

SMILES: COC(=O)c1ccc(F)cc1CS(=O)(=O)Nc1ccc(C)n(CC(=O)N[C@H](CCCNC(N)=N)C(O)=O)c1=O

InChI Key: InChIKey=OECPVFSZEWVKDZ-GOSISDBHSA-N

Data: 3 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50111728   
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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50111728
PNG
(4-Fluoro-2-({1-[((R)-1-formyl-4-guanidino-butylcar...)
Show SMILES COC(=O)c1ccc(F)cc1CS(=O)(=O)Nc1ccc(C)n(CC(=O)N[C@H](CCCNC(N)=N)C(O)=O)c1=O
Show InChI InChI=1S/C23H29FN6O8S/c1-13-5-8-17(29-39(36,37)12-14-10-15(24)6-7-16(14)22(35)38-2)20(32)30(13)11-19(31)28-18(21(33)34)4-3-9-27-23(25)26/h5-8,10,18,29H,3-4,9,11-12H2,1-2H3,(H,28,31)(H,33,34)(H4,25,26,27)/t18-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
PubMed
0.100n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory constant against human thrombin (FIIa).


Bioorg Med Chem Lett 12: 1203-8 (2002)


BindingDB Entry DOI: 10.7270/Q2PK0FGB
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50111728
PNG
(4-Fluoro-2-({1-[((R)-1-formyl-4-guanidino-butylcar...)
Show SMILES COC(=O)c1ccc(F)cc1CS(=O)(=O)Nc1ccc(C)n(CC(=O)N[C@H](CCCNC(N)=N)C(O)=O)c1=O
Show InChI InChI=1S/C23H29FN6O8S/c1-13-5-8-17(29-39(36,37)12-14-10-15(24)6-7-16(14)22(35)38-2)20(32)30(13)11-19(31)28-18(21(33)34)4-3-9-27-23(25)26/h5-8,10,18,29H,3-4,9,11-12H2,1-2H3,(H,28,31)(H,33,34)(H4,25,26,27)/t18-/m1/s1
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MMDB

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UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem
PubMed
17n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory constant against trypsin


Bioorg Med Chem Lett 12: 1203-8 (2002)


BindingDB Entry DOI: 10.7270/Q2PK0FGB
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50111728
PNG
(4-Fluoro-2-({1-[((R)-1-formyl-4-guanidino-butylcar...)
Show SMILES COC(=O)c1ccc(F)cc1CS(=O)(=O)Nc1ccc(C)n(CC(=O)N[C@H](CCCNC(N)=N)C(O)=O)c1=O
Show InChI InChI=1S/C23H29FN6O8S/c1-13-5-8-17(29-39(36,37)12-14-10-15(24)6-7-16(14)22(35)38-2)20(32)30(13)11-19(31)28-18(21(33)34)4-3-9-27-23(25)26/h5-8,10,18,29H,3-4,9,11-12H2,1-2H3,(H,28,31)(H,33,34)(H4,25,26,27)/t18-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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DrugBank
antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
PubMed
1.81E+3n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory constant against factor Xa (FXa) was tested


Bioorg Med Chem Lett 12: 1203-8 (2002)


BindingDB Entry DOI: 10.7270/Q2PK0FGB
More data for this
Ligand-Target Pair