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BDBM14312 CHEMBL214368::CRA23::ethyl N-[(2S)-6-amino-1-(5-{[4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)phenyl]methyl}-1,2,4-oxadiazol-3-yl)-1-oxohexan-2-yl]carbamate

SMILES: CCOC(=O)N[C@@H](CCCCN)C(=O)c1noc(Cc2ccc(cc2)C(=O)NC2Cc3ccccc3C2)n1

InChI Key: InChIKey=PWHBUXLKTXHYAP-QWVACARCNA-N

Data: 6 KI

PDB links: 1 PDB ID matches this monomer. 1 PDB ID contains this monomer as substructures. 1 PDB ID contains inhibitors having a similarity of 90% to this monomer.

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 = 14312   
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
Tryptase beta-1/beta-2


(Homo sapiens)
BDBM14312
PNG
(CHEMBL214368 | CRA23 | ethyl N-[(2S)-6-amino-1-(5-...)
Show SMILES CCOC(=O)N[C@@H](CCCCN)C(=O)c1noc(Cc2ccc(cc2)C(=O)NC2Cc3ccccc3C2)n1 |r|
Show InChI InChI=1/C28H33N5O5/c1-2-37-28(36)31-23(9-5-6-14-29)25(34)26-32-24(38-33-26)15-18-10-12-19(13-11-18)27(35)30-22-16-20-7-3-4-8-21(20)17-22/h3-4,7-8,10-13,22-23H,2,5-6,9,14-17,29H2,1H3,(H,30,35)(H,31,36)/t23-/s2
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2.80n/an/an/an/an/an/an/an/a



Celera

Curated by ChEMBL


Assay Description
Inhibition of human beta tryptase


Bioorg Med Chem Lett 16: 4036-40 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tryptase


(Homo sapiens)
BDBM14312
PNG
(CHEMBL214368 | CRA23 | ethyl N-[(2S)-6-amino-1-(5-...)
Show SMILES CCOC(=O)N[C@@H](CCCCN)C(=O)c1noc(Cc2ccc(cc2)C(=O)NC2Cc3ccccc3C2)n1 |r|
Show InChI InChI=1/C28H33N5O5/c1-2-37-28(36)31-23(9-5-6-14-29)25(34)26-32-24(38-33-26)15-18-10-12-19(13-11-18)27(35)30-22-16-20-7-3-4-8-21(20)17-22/h3-4,7-8,10-13,22-23H,2,5-6,9,14-17,29H2,1H3,(H,30,35)(H,31,36)/t23-/s2
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3 -11.5n/an/an/an/an/a7.422



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


Biochemistry 45: 5964-73 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Trypsin


(Bos taurus (bovine))
BDBM14312
PNG
(CHEMBL214368 | CRA23 | ethyl N-[(2S)-6-amino-1-(5-...)
Show SMILES CCOC(=O)N[C@@H](CCCCN)C(=O)c1noc(Cc2ccc(cc2)C(=O)NC2Cc3ccccc3C2)n1 |r|
Show InChI InChI=1/C28H33N5O5/c1-2-37-28(36)31-23(9-5-6-14-29)25(34)26-32-24(38-33-26)15-18-10-12-19(13-11-18)27(35)30-22-16-20-7-3-4-8-21(20)17-22/h3-4,7-8,10-13,22-23H,2,5-6,9,14-17,29H2,1H3,(H,30,35)(H,31,36)/t23-/s2
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PubMed
170 -9.14n/an/an/an/an/a7.422



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


Biochemistry 45: 5964-73 (2006)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (human))
BDBM14312
PNG
(CHEMBL214368 | CRA23 | ethyl N-[(2S)-6-amino-1-(5-...)
Show SMILES CCOC(=O)N[C@@H](CCCCN)C(=O)c1noc(Cc2ccc(cc2)C(=O)NC2Cc3ccccc3C2)n1 |r|
Show InChI InChI=1/C28H33N5O5/c1-2-37-28(36)31-23(9-5-6-14-29)25(34)26-32-24(38-33-26)15-18-10-12-19(13-11-18)27(35)30-22-16-20-7-3-4-8-21(20)17-22/h3-4,7-8,10-13,22-23H,2,5-6,9,14-17,29H2,1H3,(H,30,35)(H,31,36)/t23-/s2
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6.00E+4n/an/an/an/an/an/an/an/a



Celera

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 16: 4036-40 (2006)

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


(Homo sapiens (human))
BDBM14312
PNG
(CHEMBL214368 | CRA23 | ethyl N-[(2S)-6-amino-1-(5-...)
Show SMILES CCOC(=O)N[C@@H](CCCCN)C(=O)c1noc(Cc2ccc(cc2)C(=O)NC2Cc3ccccc3C2)n1 |r|
Show InChI InChI=1/C28H33N5O5/c1-2-37-28(36)31-23(9-5-6-14-29)25(34)26-32-24(38-33-26)15-18-10-12-19(13-11-18)27(35)30-22-16-20-7-3-4-8-21(20)17-22/h3-4,7-8,10-13,22-23H,2,5-6,9,14-17,29H2,1H3,(H,30,35)(H,31,36)/t23-/s2
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1.40E+5n/an/an/an/an/an/an/an/a



Celera

Curated by ChEMBL


Assay Description
Inhibition of F10a


Bioorg Med Chem Lett 16: 4036-40 (2006)

More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (human))
BDBM14312
PNG
(CHEMBL214368 | CRA23 | ethyl N-[(2S)-6-amino-1-(5-...)
Show SMILES CCOC(=O)N[C@@H](CCCCN)C(=O)c1noc(Cc2ccc(cc2)C(=O)NC2Cc3ccccc3C2)n1 |r|
Show InChI InChI=1/C28H33N5O5/c1-2-37-28(36)31-23(9-5-6-14-29)25(34)26-32-24(38-33-26)15-18-10-12-19(13-11-18)27(35)30-22-16-20-7-3-4-8-21(20)17-22/h3-4,7-8,10-13,22-23H,2,5-6,9,14-17,29H2,1H3,(H,30,35)(H,31,36)/t23-/s2
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>1.50E+5n/an/an/an/an/an/an/an/a



Celera

Curated by ChEMBL


Assay Description
Inhibition of F7a


Bioorg Med Chem Lett 16: 4036-40 (2006)

More data for this
Ligand-Target Pair