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BDBM50288405 CHEMBL95940::N-[(1-Dihydroxyboranyl-4-guanidino-butylcarbamoyl)-methyl]-N-methyl-3-phenyl-propionamide

SMILES: CN(CC(=O)N[C@@H](CCCNC(N)=N)B(O)O)C(=O)CCc1ccccc1

InChI Key: InChIKey=KZVJNASRNCDNTJ-AWEZNQCLSA-N

Data: 5 KI

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50288405   
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))
BDBM50288405
PNG
(CHEMBL95940 | N-[(1-Dihydroxyboranyl-4-guanidino-b...)
Show SMILES CN(CC(=O)N[C@@H](CCCNC(N)=N)B(O)O)C(=O)CCc1ccccc1
Show InChI InChI=1S/C17H28BN5O4/c1-23(16(25)10-9-13-6-3-2-4-7-13)12-15(24)22-14(18(26)27)8-5-11-21-17(19)20/h2-4,6-7,14,26-27H,5,8-12H2,1H3,(H,22,24)(H4,19,20,21)/t14-/m0/s1
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antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
Article
0.160n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro for inhibition of thrombin.


Bioorg Med Chem Lett 6: 2913-2918 (1996)


Article DOI: 10.1016/S0960-894X(96)00525-2
BindingDB Entry DOI: 10.7270/Q2V40V6S
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50288405
PNG
(CHEMBL95940 | N-[(1-Dihydroxyboranyl-4-guanidino-b...)
Show SMILES CN(CC(=O)N[C@@H](CCCNC(N)=N)B(O)O)C(=O)CCc1ccccc1
Show InChI InChI=1S/C17H28BN5O4/c1-23(16(25)10-9-13-6-3-2-4-7-13)12-15(24)22-14(18(26)27)8-5-11-21-17(19)20/h2-4,6-7,14,26-27H,5,8-12H2,1H3,(H,22,24)(H4,19,20,21)/t14-/m0/s1
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0.610n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested in vitro for inhibition of trypsin


Bioorg Med Chem Lett 6: 2913-2918 (1996)


Article DOI: 10.1016/S0960-894X(96)00525-2
BindingDB Entry DOI: 10.7270/Q2V40V6S
More data for this
Ligand-Target Pair
Tissue-type plasminogen activator


(Homo sapiens (Human))
BDBM50288405
PNG
(CHEMBL95940 | N-[(1-Dihydroxyboranyl-4-guanidino-b...)
Show SMILES CN(CC(=O)N[C@@H](CCCNC(N)=N)B(O)O)C(=O)CCc1ccccc1
Show InChI InChI=1S/C17H28BN5O4/c1-23(16(25)10-9-13-6-3-2-4-7-13)12-15(24)22-14(18(26)27)8-5-11-21-17(19)20/h2-4,6-7,14,26-27H,5,8-12H2,1H3,(H,22,24)(H4,19,20,21)/t14-/m0/s1
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51n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested in vitro for inhibition of tissue plasminogen activator


Bioorg Med Chem Lett 6: 2913-2918 (1996)


Article DOI: 10.1016/S0960-894X(96)00525-2
BindingDB Entry DOI: 10.7270/Q2V40V6S
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM50288405
PNG
(CHEMBL95940 | N-[(1-Dihydroxyboranyl-4-guanidino-b...)
Show SMILES CN(CC(=O)N[C@@H](CCCNC(N)=N)B(O)O)C(=O)CCc1ccccc1
Show InChI InChI=1S/C17H28BN5O4/c1-23(16(25)10-9-13-6-3-2-4-7-13)12-15(24)22-14(18(26)27)8-5-11-21-17(19)20/h2-4,6-7,14,26-27H,5,8-12H2,1H3,(H,22,24)(H4,19,20,21)/t14-/m0/s1
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100n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration necessary to double time for clot formation induced by bovine thrombin


Bioorg Med Chem Lett 6: 2913-2918 (1996)


Article DOI: 10.1016/S0960-894X(96)00525-2
BindingDB Entry DOI: 10.7270/Q2V40V6S
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50288405
PNG
(CHEMBL95940 | N-[(1-Dihydroxyboranyl-4-guanidino-b...)
Show SMILES CN(CC(=O)N[C@@H](CCCNC(N)=N)B(O)O)C(=O)CCc1ccccc1
Show InChI InChI=1S/C17H28BN5O4/c1-23(16(25)10-9-13-6-3-2-4-7-13)12-15(24)22-14(18(26)27)8-5-11-21-17(19)20/h2-4,6-7,14,26-27H,5,8-12H2,1H3,(H,22,24)(H4,19,20,21)/t14-/m0/s1
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Article
460n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro for inhibition of plasmin


Bioorg Med Chem Lett 6: 2913-2918 (1996)


Article DOI: 10.1016/S0960-894X(96)00525-2
BindingDB Entry DOI: 10.7270/Q2V40V6S
More data for this
Ligand-Target Pair