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BDBM50046367 CHEMBL321322::[2-[2-(1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-1-(4-hydroxy-phenyl)-2-oxo-ethyl]-carbamic acid tert-butyl ester

InChI string: InChI=1S/C24H36N6O6/c1-24(2,3)36-23(35)29-19(15-8-10-17(32)11-9-15)21(34)30-13-5-7-18(30)20(33)28-16(14-31)6-4-12-27-22(25)26/h8-11,14,16,18-19,32H,4-7,12-13H2,1-3H3,(H,28,33)(H,29,35)(H4,25,26,27)/t16-,18-,19+/m0/s1

SMILES: [#6]C([#6])([#6])[#8]-[#6](=O)-[#7]-[#6@@H](-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6]=O)-c1ccc(-[#8])cc1

InChI Key: InChIKey=QVDOSWZUBZJJCH-YTQUADARSA-N

Data: 5 IC50

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 5 hits for monomerid = 50046367   
Target
(Institution)
LigandTarget
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))
BDBM50046367
PNG
(CHEMBL321322 | [2-[2-(1-Formyl-4-guanidino-butylca...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C=O)c1ccc(O)cc1
Show InChI InChI=1S/C24H36N6O6/c1-24(2,3)36-23(35)29-19(15-8-10-17(32)11-9-15)21(34)30-13-5-7-18(30)20(33)28-16(14-31)6-4-12-27-22(25)26/h8-11,14,16,18-19,32H,4-7,12-13H2,1-3H3,(H,28,33)(H,29,35)(H4,25,26,27)/t16-,18-,19+/m0/s1
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n/an/a 89n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


J Med Chem 36: 314-9 (1993)

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


(Homo sapiens (human))
BDBM50046367
PNG
(CHEMBL321322 | [2-[2-(1-Formyl-4-guanidino-butylca...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C=O)c1ccc(O)cc1
Show InChI InChI=1S/C24H36N6O6/c1-24(2,3)36-23(35)29-19(15-8-10-17(32)11-9-15)21(34)30-13-5-7-18(30)20(33)28-16(14-31)6-4-12-27-22(25)26/h8-11,14,16,18-19,32H,4-7,12-13H2,1-3H3,(H,28,33)(H,29,35)(H4,25,26,27)/t16-,18-,19+/m0/s1
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n/an/a 200n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against factor Xa


J Med Chem 36: 314-9 (1993)

More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (human))
BDBM50046367
PNG
(CHEMBL321322 | [2-[2-(1-Formyl-4-guanidino-butylca...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C=O)c1ccc(O)cc1
Show InChI InChI=1S/C24H36N6O6/c1-24(2,3)36-23(35)29-19(15-8-10-17(32)11-9-15)21(34)30-13-5-7-18(30)20(33)28-16(14-31)6-4-12-27-22(25)26/h8-11,14,16,18-19,32H,4-7,12-13H2,1-3H3,(H,28,33)(H,29,35)(H4,25,26,27)/t16-,18-,19+/m0/s1
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n/an/a 1.60E+4n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested in vitro for inhibitory activity against t-PA (tissue plasminogen activator)


J Med Chem 36: 314-9 (1993)

More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM50046367
PNG
(CHEMBL321322 | [2-[2-(1-Formyl-4-guanidino-butylca...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C=O)c1ccc(O)cc1
Show InChI InChI=1S/C24H36N6O6/c1-24(2,3)36-23(35)29-19(15-8-10-17(32)11-9-15)21(34)30-13-5-7-18(30)20(33)28-16(14-31)6-4-12-27-22(25)26/h8-11,14,16,18-19,32H,4-7,12-13H2,1-3H3,(H,28,33)(H,29,35)(H4,25,26,27)/t16-,18-,19+/m0/s1
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n/an/a 17n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against trypsin


J Med Chem 36: 314-9 (1993)

More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (human))
BDBM50046367
PNG
(CHEMBL321322 | [2-[2-(1-Formyl-4-guanidino-butylca...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C=O)c1ccc(O)cc1
Show InChI InChI=1S/C24H36N6O6/c1-24(2,3)36-23(35)29-19(15-8-10-17(32)11-9-15)21(34)30-13-5-7-18(30)20(33)28-16(14-31)6-4-12-27-22(25)26/h8-11,14,16,18-19,32H,4-7,12-13H2,1-3H3,(H,28,33)(H,29,35)(H4,25,26,27)/t16-,18-,19+/m0/s1
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n/an/a 94n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against plasmin


J Med Chem 36: 314-9 (1993)

More data for this
Ligand-Target Pair