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BDBM50425656 CHEMBL2315246

SMILES: NC(=N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(NC(=O)CN4CCCN(CC4)CC(=O)Nc4ccc(C[C@@H](NS(=O)(=O)Cc5ccccc5)C(=O)N2)cc4)cc3)cc1

InChI Key: InChIKey=XLAHTLJMVQSDTK-PQQNNWGCSA-N

Data: 6 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 6 hits for monomerid = 50425656   
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
Plasminogen


(Homo sapiens (Human))
BDBM50425656
PNG
(CHEMBL2315246)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(NC(=O)CN4CCCN(CC4)CC(=O)Nc4ccc(C[C@@H](NS(=O)(=O)Cc5ccccc5)C(=O)N2)cc4)cc3)cc1 |r|
Show InChI InChI=1S/C42H49N9O6S/c43-40(44)33-13-7-31(8-14-33)25-45-41(54)36-23-29-9-15-34(16-10-29)46-38(52)26-50-19-4-20-51(22-21-50)27-39(53)47-35-17-11-30(12-18-35)24-37(42(55)48-36)49-58(56,57)28-32-5-2-1-3-6-32/h1-3,5-18,36-37,49H,4,19-28H2,(H3,43,44)(H,45,54)(H,46,52)(H,47,53)(H,48,55)/t36-,37+/m0/s1
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0.570n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Inhibition of human plasmin protease domain using Tos-Gly-Pro-Lys-pNA as substrate by micro plate reader analysis


J Med Chem 56: 820-31 (2013)


Article DOI: 10.1021/jm3012917
BindingDB Entry DOI: 10.7270/Q2RB75W8
More data for this
Ligand-Target Pair
Trypsin


(Sus scrofa)
BDBM50425656
PNG
(CHEMBL2315246)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(NC(=O)CN4CCCN(CC4)CC(=O)Nc4ccc(C[C@@H](NS(=O)(=O)Cc5ccccc5)C(=O)N2)cc4)cc3)cc1 |r|
Show InChI InChI=1S/C42H49N9O6S/c43-40(44)33-13-7-31(8-14-33)25-45-41(54)36-23-29-9-15-34(16-10-29)46-38(52)26-50-19-4-20-51(22-21-50)27-39(53)47-35-17-11-30(12-18-35)24-37(42(55)48-36)49-58(56,57)28-32-5-2-1-3-6-32/h1-3,5-18,36-37,49H,4,19-28H2,(H3,43,44)(H,45,54)(H,46,52)(H,47,53)(H,48,55)/t36-,37+/m0/s1
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3n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Inhibition of pig trypsin using CH3SO2-D-Cha-Gly-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis


J Med Chem 56: 820-31 (2013)


Article DOI: 10.1021/jm3012917
BindingDB Entry DOI: 10.7270/Q2RB75W8
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM50425656
PNG
(CHEMBL2315246)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(NC(=O)CN4CCCN(CC4)CC(=O)Nc4ccc(C[C@@H](NS(=O)(=O)Cc5ccccc5)C(=O)N2)cc4)cc3)cc1 |r|
Show InChI InChI=1S/C42H49N9O6S/c43-40(44)33-13-7-31(8-14-33)25-45-41(54)36-23-29-9-15-34(16-10-29)46-38(52)26-50-19-4-20-51(22-21-50)27-39(53)47-35-17-11-30(12-18-35)24-37(42(55)48-36)49-58(56,57)28-32-5-2-1-3-6-32/h1-3,5-18,36-37,49H,4,19-28H2,(H3,43,44)(H,45,54)(H,46,52)(H,47,53)(H,48,55)/t36-,37+/m0/s1
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392n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis


J Med Chem 56: 820-31 (2013)


Article DOI: 10.1021/jm3012917
BindingDB Entry DOI: 10.7270/Q2RB75W8
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50425656
PNG
(CHEMBL2315246)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(NC(=O)CN4CCCN(CC4)CC(=O)Nc4ccc(C[C@@H](NS(=O)(=O)Cc5ccccc5)C(=O)N2)cc4)cc3)cc1 |r|
Show InChI InChI=1S/C42H49N9O6S/c43-40(44)33-13-7-31(8-14-33)25-45-41(54)36-23-29-9-15-34(16-10-29)46-38(52)26-50-19-4-20-51(22-21-50)27-39(53)47-35-17-11-30(12-18-35)24-37(42(55)48-36)49-58(56,57)28-32-5-2-1-3-6-32/h1-3,5-18,36-37,49H,4,19-28H2,(H3,43,44)(H,45,54)(H,46,52)(H,47,53)(H,48,55)/t36-,37+/m0/s1
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7.36E+3n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Inhibition of human factor Xa using CH3OCO-D-Cha-Gly-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis


J Med Chem 56: 820-31 (2013)


Article DOI: 10.1021/jm3012917
BindingDB Entry DOI: 10.7270/Q2RB75W8
More data for this
Ligand-Target Pair
Vitamin K-dependent protein C


(Homo sapiens (Human))
BDBM50425656
PNG
(CHEMBL2315246)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(NC(=O)CN4CCCN(CC4)CC(=O)Nc4ccc(C[C@@H](NS(=O)(=O)Cc5ccccc5)C(=O)N2)cc4)cc3)cc1 |r|
Show InChI InChI=1S/C42H49N9O6S/c43-40(44)33-13-7-31(8-14-33)25-45-41(54)36-23-29-9-15-34(16-10-29)46-38(52)26-50-19-4-20-51(22-21-50)27-39(53)47-35-17-11-30(12-18-35)24-37(42(55)48-36)49-58(56,57)28-32-5-2-1-3-6-32/h1-3,5-18,36-37,49H,4,19-28H2,(H3,43,44)(H,45,54)(H,46,52)(H,47,53)(H,48,55)/t36-,37+/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Inhibition of human activated protein C using H-D-Lys(Cbz)-Pro-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis


J Med Chem 56: 820-31 (2013)


Article DOI: 10.1021/jm3012917
BindingDB Entry DOI: 10.7270/Q2RB75W8
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50425656
PNG
(CHEMBL2315246)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(NC(=O)CN4CCCN(CC4)CC(=O)Nc4ccc(C[C@@H](NS(=O)(=O)Cc5ccccc5)C(=O)N2)cc4)cc3)cc1 |r|
Show InChI InChI=1S/C42H49N9O6S/c43-40(44)33-13-7-31(8-14-33)25-45-41(54)36-23-29-9-15-34(16-10-29)46-38(52)26-50-19-4-20-51(22-21-50)27-39(53)47-35-17-11-30(12-18-35)24-37(42(55)48-36)49-58(56,57)28-32-5-2-1-3-6-32/h1-3,5-18,36-37,49H,4,19-28H2,(H3,43,44)(H,45,54)(H,46,52)(H,47,53)(H,48,55)/t36-,37+/m0/s1
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1.41E+4n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Inhibition of human thrombin using CH3SO2-D-Cha-Gly-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis


J Med Chem 56: 820-31 (2013)


Article DOI: 10.1021/jm3012917
BindingDB Entry DOI: 10.7270/Q2RB75W8
More data for this
Ligand-Target Pair