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BDBM50098118 (2S,4R)-4-Mercapto-2-(2,4,5-trifluoro-benzyloxymethyl)-pyrrolidine-1-carboxylic acid 2-methoxycarbonyl-phenyl ester::2-Morpholin-4-yl-chromen-4-one::2-morpholino-4H-chromen-4-one::CHEMBL367315::LY-292223

SMILES: O=c1cc(oc2ccccc12)N1CCOCC1

InChI Key: InChIKey=QNFWERYZJLBANZ-UHFFFAOYSA-N

Data: 8 IC50  1 EC50

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 9 hits for monomerid = 50098118   
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
DNA-dependent protein kinase


(Homo sapiens (Human))
BDBM50098118
PNG
((2S,4R)-4-Mercapto-2-(2,4,5-trifluoro-benzyloxymet...)
Show SMILES O=c1cc(oc2ccccc12)N1CCOCC1
Show InChI InChI=1S/C13H13NO3/c15-11-9-13(14-5-7-16-8-6-14)17-12-4-2-1-3-10(11)12/h1-4,9H,5-8H2
PDB

KEGG

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CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 4.30E+3n/an/an/an/an/an/a



Department of Molecular Oncogenesis

Curated by ChEMBL


Assay Description
Inhibition of DNA dependent protein kinase activity without hsp90 alpha protein


Bioorg Med Chem Lett 11: 909-13 (2001)


BindingDB Entry DOI: 10.7270/Q2NV9HJX
More data for this
Ligand-Target Pair
DNA-dependent protein kinase


(Homo sapiens (Human))
BDBM50098118
PNG
((2S,4R)-4-Mercapto-2-(2,4,5-trifluoro-benzyloxymet...)
Show SMILES O=c1cc(oc2ccccc12)N1CCOCC1
Show InChI InChI=1S/C13H13NO3/c15-11-9-13(14-5-7-16-8-6-14)17-12-4-2-1-3-10(11)12/h1-4,9H,5-8H2
PDB

KEGG

DrugBank
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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 1.26E+3n/an/an/an/an/an/a



The University

Curated by ChEMBL


Assay Description
Inhibition of DNA dependent protein kinase isolated from HeLa cells


J Med Chem 48: 569-85 (2005)


Article DOI: 10.1021/jm049526a
BindingDB Entry DOI: 10.7270/Q2BK1BV9
More data for this
Ligand-Target Pair
DNA-dependent protein kinase


(Homo sapiens (Human))
BDBM50098118
PNG
((2S,4R)-4-Mercapto-2-(2,4,5-trifluoro-benzyloxymet...)
Show SMILES O=c1cc(oc2ccccc12)N1CCOCC1
Show InChI InChI=1S/C13H13NO3/c15-11-9-13(14-5-7-16-8-6-14)17-12-4-2-1-3-10(11)12/h1-4,9H,5-8H2
PDB

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PubMed
n/an/a 1.30E+3n/an/an/an/an/an/a



University of Newcastle

Curated by ChEMBL


Assay Description
Inhibitory activity against DNA-dependent protein kinase (DNA-PK) at 0.5 uM


Bioorg Med Chem Lett 14: 6083-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.060
BindingDB Entry DOI: 10.7270/Q22J6BBN
More data for this
Ligand-Target Pair
DNA-dependent protein kinase


(Homo sapiens (Human))
BDBM50098118
PNG
((2S,4R)-4-Mercapto-2-(2,4,5-trifluoro-benzyloxymet...)
Show SMILES O=c1cc(oc2ccccc12)N1CCOCC1
Show InChI InChI=1S/C13H13NO3/c15-11-9-13(14-5-7-16-8-6-14)17-12-4-2-1-3-10(11)12/h1-4,9H,5-8H2
PDB

KEGG

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PC sid
UniChem

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Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Newcastle University

Curated by ChEMBL


Assay Description
Inhibition of DNA-dependent protein kinase


Bioorg Med Chem Lett 20: 3649-53 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.102
BindingDB Entry DOI: 10.7270/Q2R49QX1
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1 (ECE1)


(Homo sapiens (Human))
BDBM50098118
PNG
((2S,4R)-4-Mercapto-2-(2,4,5-trifluoro-benzyloxymet...)
Show SMILES O=c1cc(oc2ccccc12)N1CCOCC1
Show InChI InChI=1S/C13H13NO3/c15-11-9-13(14-5-7-16-8-6-14)17-12-4-2-1-3-10(11)12/h1-4,9H,5-8H2
PDB

UniProtKB/SwissProt

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PC sid
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n/an/a 12n/an/an/an/an/an/a



University Institute of Pathology

Curated by ChEMBL


Assay Description
Inhibitory concentration against human ECE-1 by RIA


J Med Chem 48: 483-98 (2005)


Article DOI: 10.1021/jm040857x
BindingDB Entry DOI: 10.7270/Q2VM4D1H
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50098118
PNG
((2S,4R)-4-Mercapto-2-(2,4,5-trifluoro-benzyloxymet...)
Show SMILES O=c1cc(oc2ccccc12)N1CCOCC1
Show InChI InChI=1S/C13H13NO3/c15-11-9-13(14-5-7-16-8-6-14)17-12-4-2-1-3-10(11)12/h1-4,9H,5-8H2
PDB
MMDB

Reactome pathway
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PubMed
n/an/a 1.34E+4n/an/an/an/an/an/a



University Institute of Pathology

Curated by ChEMBL


Assay Description
Inhibitory concentration against human angiotensin I converting enzyme


J Med Chem 48: 483-98 (2005)


Article DOI: 10.1021/jm040857x
BindingDB Entry DOI: 10.7270/Q2VM4D1H
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM50098118
PNG
((2S,4R)-4-Mercapto-2-(2,4,5-trifluoro-benzyloxymet...)
Show SMILES O=c1cc(oc2ccccc12)N1CCOCC1
Show InChI InChI=1S/C13H13NO3/c15-11-9-13(14-5-7-16-8-6-14)17-12-4-2-1-3-10(11)12/h1-4,9H,5-8H2
PDB

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PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



University Institute of Pathology

Curated by ChEMBL


Assay Description
Inhibitory concentration against Neprilysin


J Med Chem 48: 483-98 (2005)


Article DOI: 10.1021/jm040857x
BindingDB Entry DOI: 10.7270/Q2VM4D1H
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1 (ECE1)


(Homo sapiens (Human))
BDBM50098118
PNG
((2S,4R)-4-Mercapto-2-(2,4,5-trifluoro-benzyloxymet...)
Show SMILES O=c1cc(oc2ccccc12)N1CCOCC1
Show InChI InChI=1S/C13H13NO3/c15-11-9-13(14-5-7-16-8-6-14)17-12-4-2-1-3-10(11)12/h1-4,9H,5-8H2
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 67n/an/an/an/an/an/a



University Institute of Pathology

Curated by ChEMBL


Assay Description
Inhibitory concentration against human ECE-1 expressed in MDCK cells


J Med Chem 48: 483-98 (2005)


Article DOI: 10.1021/jm040857x
BindingDB Entry DOI: 10.7270/Q2VM4D1H
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50098118
PNG
((2S,4R)-4-Mercapto-2-(2,4,5-trifluoro-benzyloxymet...)
Show SMILES O=c1cc(oc2ccccc12)N1CCOCC1
Show InChI InChI=1S/C13H13NO3/c15-11-9-13(14-5-7-16-8-6-14)17-12-4-2-1-3-10(11)12/h1-4,9H,5-8H2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

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PC sid
UniChem

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PubMed
n/an/an/an/a>5.00E+4n/an/an/an/a



Department of Molecular Oncogenesis

Curated by ChEMBL


Assay Description
Competitive binding towards Heat shock protein HSP 90-alpha


Bioorg Med Chem Lett 11: 909-13 (2001)


BindingDB Entry DOI: 10.7270/Q2NV9HJX
More data for this
Ligand-Target Pair