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BDBM50034577 CHEMBL291026::Peptide boronate

SMILES: CCCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1

InChI Key: InChIKey=MUPHEXMZSXMJJT-DTNILZMJSA-N

Data: 11 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 11 hits for monomerid = 50034577   
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
Prothrombin


(Homo sapiens (Human))
BDBM50034577
PNG
(CHEMBL291026 | Peptide boronate)
Show SMILES CCCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
Show InChI InChI=1S/C38H52BN3O6/c1-5-6-9-20-33(39-47-32-24-28-23-31(37(28,2)3)38(32,4)48-39)41-34(43)30-19-14-21-42(30)35(44)29(22-26-15-10-7-11-16-26)40-36(45)46-25-27-17-12-8-13-18-27/h7-8,10-13,15-18,28-33H,5-6,9,14,19-25H2,1-4H3,(H,40,45)(H,41,43)/t28?,29-,30-,31?,32+,33?,38-/m0/s1
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0.0190n/an/an/an/an/an/an/an/a



Thrombosis Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against gamma thrombin


Citation and Details
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50034577
PNG
(CHEMBL291026 | Peptide boronate)
Show SMILES CCCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
Show InChI InChI=1S/C38H52BN3O6/c1-5-6-9-20-33(39-47-32-24-28-23-31(37(28,2)3)38(32,4)48-39)41-34(43)30-19-14-21-42(30)35(44)29(22-26-15-10-7-11-16-26)40-36(45)46-25-27-17-12-8-13-18-27/h7-8,10-13,15-18,28-33H,5-6,9,14,19-25H2,1-4H3,(H,40,45)(H,41,43)/t28?,29-,30-,31?,32+,33?,38-/m0/s1
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0.0190n/an/an/an/an/an/an/an/a



Thrombosis Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against alpha thrombin


Citation and Details
More data for this
Ligand-Target Pair
Alpha-chymotrypsin


(Bos taurus (bovine))
BDBM50034577
PNG
(CHEMBL291026 | Peptide boronate)
Show SMILES CCCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
Show InChI InChI=1S/C38H52BN3O6/c1-5-6-9-20-33(39-47-32-24-28-23-31(37(28,2)3)38(32,4)48-39)41-34(43)30-19-14-21-42(30)35(44)29(22-26-15-10-7-11-16-26)40-36(45)46-25-27-17-12-8-13-18-27/h7-8,10-13,15-18,28-33H,5-6,9,14,19-25H2,1-4H3,(H,40,45)(H,41,43)/t28?,29-,30-,31?,32+,33?,38-/m0/s1
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0.115n/an/an/an/an/an/an/an/a



Thrombosis Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against Chymotrypsin


Citation and Details
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50034577
PNG
(CHEMBL291026 | Peptide boronate)
Show SMILES CCCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
Show InChI InChI=1S/C38H52BN3O6/c1-5-6-9-20-33(39-47-32-24-28-23-31(37(28,2)3)38(32,4)48-39)41-34(43)30-19-14-21-42(30)35(44)29(22-26-15-10-7-11-16-26)40-36(45)46-25-27-17-12-8-13-18-27/h7-8,10-13,15-18,28-33H,5-6,9,14,19-25H2,1-4H3,(H,40,45)(H,41,43)/t28?,29-,30-,31?,32+,33?,38-/m0/s1
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0.320n/an/an/an/an/an/an/an/a



Thrombosis Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against Trypsin


Citation and Details
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50034577
PNG
(CHEMBL291026 | Peptide boronate)
Show SMILES CCCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
Show InChI InChI=1S/C38H52BN3O6/c1-5-6-9-20-33(39-47-32-24-28-23-31(37(28,2)3)38(32,4)48-39)41-34(43)30-19-14-21-42(30)35(44)29(22-26-15-10-7-11-16-26)40-36(45)46-25-27-17-12-8-13-18-27/h7-8,10-13,15-18,28-33H,5-6,9,14,19-25H2,1-4H3,(H,40,45)(H,41,43)/t28?,29-,30-,31?,32+,33?,38-/m0/s1
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0.580n/an/an/an/an/an/an/an/a



Thrombosis Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against Coagulation factor X


Citation and Details
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (human))
BDBM50034577
PNG
(CHEMBL291026 | Peptide boronate)
Show SMILES CCCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
Show InChI InChI=1S/C38H52BN3O6/c1-5-6-9-20-33(39-47-32-24-28-23-31(37(28,2)3)38(32,4)48-39)41-34(43)30-19-14-21-42(30)35(44)29(22-26-15-10-7-11-16-26)40-36(45)46-25-27-17-12-8-13-18-27/h7-8,10-13,15-18,28-33H,5-6,9,14,19-25H2,1-4H3,(H,40,45)(H,41,43)/t28?,29-,30-,31?,32+,33?,38-/m0/s1
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2.90n/an/an/an/an/an/an/an/a



Thrombosis Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against plasmin


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin G


(Homo sapiens)
BDBM50034577
PNG
(CHEMBL291026 | Peptide boronate)
Show SMILES CCCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
Show InChI InChI=1S/C38H52BN3O6/c1-5-6-9-20-33(39-47-32-24-28-23-31(37(28,2)3)38(32,4)48-39)41-34(43)30-19-14-21-42(30)35(44)29(22-26-15-10-7-11-16-26)40-36(45)46-25-27-17-12-8-13-18-27/h7-8,10-13,15-18,28-33H,5-6,9,14,19-25H2,1-4H3,(H,40,45)(H,41,43)/t28?,29-,30-,31?,32+,33?,38-/m0/s1
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3.74n/an/an/an/an/an/an/an/a



Thrombosis Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against cathepsin G


Citation and Details
More data for this
Ligand-Target Pair
Pancreatic elastase


(Sus scrofa)
BDBM50034577
PNG
(CHEMBL291026 | Peptide boronate)
Show SMILES CCCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
Show InChI InChI=1S/C38H52BN3O6/c1-5-6-9-20-33(39-47-32-24-28-23-31(37(28,2)3)38(32,4)48-39)41-34(43)30-19-14-21-42(30)35(44)29(22-26-15-10-7-11-16-26)40-36(45)46-25-27-17-12-8-13-18-27/h7-8,10-13,15-18,28-33H,5-6,9,14,19-25H2,1-4H3,(H,40,45)(H,41,43)/t28?,29-,30-,31?,32+,33?,38-/m0/s1
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4.56n/an/an/an/an/an/an/an/a



Thrombosis Research Institute

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards porcine pancreatic elastase


Citation and Details
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM50034577
PNG
(CHEMBL291026 | Peptide boronate)
Show SMILES CCCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
Show InChI InChI=1S/C38H52BN3O6/c1-5-6-9-20-33(39-47-32-24-28-23-31(37(28,2)3)38(32,4)48-39)41-34(43)30-19-14-21-42(30)35(44)29(22-26-15-10-7-11-16-26)40-36(45)46-25-27-17-12-8-13-18-27/h7-8,10-13,15-18,28-33H,5-6,9,14,19-25H2,1-4H3,(H,40,45)(H,41,43)/t28?,29-,30-,31?,32+,33?,38-/m0/s1
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23n/an/an/an/an/an/an/an/a



Thrombosis Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against Urokinase plasminogen activator


Citation and Details
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50034577
PNG
(CHEMBL291026 | Peptide boronate)
Show SMILES CCCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
Show InChI InChI=1S/C38H52BN3O6/c1-5-6-9-20-33(39-47-32-24-28-23-31(37(28,2)3)38(32,4)48-39)41-34(43)30-19-14-21-42(30)35(44)29(22-26-15-10-7-11-16-26)40-36(45)46-25-27-17-12-8-13-18-27/h7-8,10-13,15-18,28-33H,5-6,9,14,19-25H2,1-4H3,(H,40,45)(H,41,43)/t28?,29-,30-,31?,32+,33?,38-/m0/s1
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26n/an/an/an/an/an/an/an/a



Thrombosis Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against thrombin


Citation and Details
More data for this
Ligand-Target Pair
Kallikrein-1 (KLK1)


(Homo sapiens (Human))
BDBM50034577
PNG
(CHEMBL291026 | Peptide boronate)
Show SMILES CCCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
Show InChI InChI=1S/C38H52BN3O6/c1-5-6-9-20-33(39-47-32-24-28-23-31(37(28,2)3)38(32,4)48-39)41-34(43)30-19-14-21-42(30)35(44)29(22-26-15-10-7-11-16-26)40-36(45)46-25-27-17-12-8-13-18-27/h7-8,10-13,15-18,28-33H,5-6,9,14,19-25H2,1-4H3,(H,40,45)(H,41,43)/t28?,29-,30-,31?,32+,33?,38-/m0/s1
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120n/an/an/an/an/an/an/an/a



Thrombosis Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against kallikrein


Citation and Details
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Ligand-Target Pair