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BDBM50193145 2-(1-chloro-4-hydroxyisoquinoline-3-carboxamido)acetic acid::CHEMBL426560::Isoquinoline 3::N-[(1-CHLORO-4-HYDROXYISOQUINOLIN-3-YL)CARBONYL]GLYCINE

SMILES: OC(=O)CNC(=O)c1nc(Cl)c2ccccc2c1O

InChI Key: InChIKey=OUQVKRKGTAUJQA-UHFFFAOYSA-N

Data: 18 IC50  3 Kd

PDB links: 17 PDB IDs match 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 21 hits for monomerid = 50193145   
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
Jumonji domain-containing protein 2A (JMJD2A)


(Homo sapiens)
BDBM50193145
PNG
(2-(1-chloro-4-hydroxyisoquinoline-3-carboxamido)ac...)
Show SMILES OC(=O)CNC(=O)c1nc(Cl)c2ccccc2c1O
Show InChI InChI=1S/C12H9ClN2O4/c13-11-7-4-2-1-3-6(7)10(18)9(15-11)12(19)14-5-8(16)17/h1-4,18H,5H2,(H,14,19)(H,16,17)
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PubMed
n/an/a>2.00E+4n/an/an/an/a7.5n/a



University of Oxford



Assay Description
Inhibition assays were carried out in 384-well white ProxiPlates(PerkinElmer) in 10 μL of reaction volume. Standard reaction mixturesconsisted o...


ACS Chem Biol 8: 1488-96 (2013)


Article DOI: 10.1021/cb400088q
BindingDB Entry DOI: 10.7270/Q29Z93HF
More data for this
Ligand-Target Pair
Egl nine homolog 1


(Homo sapiens (Human))
BDBM50193145
PNG
(2-(1-chloro-4-hydroxyisoquinoline-3-carboxamido)ac...)
Show SMILES OC(=O)CNC(=O)c1nc(Cl)c2ccccc2c1O
Show InChI InChI=1S/C12H9ClN2O4/c13-11-7-4-2-1-3-6(7)10(18)9(15-11)12(19)14-5-8(16)17/h1-4,18H,5H2,(H,14,19)(H,16,17)
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n/an/an/a 80n/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Binding affinity to human PHD2 catalytic domain (181 to 426) Mn2 expressed in Escherichia coli by NMR spectroscopic analysis


J Med Chem 56: 547-55 (2013)


Article DOI: 10.1021/jm301583m
BindingDB Entry DOI: 10.7270/Q26Q1ZJV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50193145
PNG
(2-(1-chloro-4-hydroxyisoquinoline-3-carboxamido)ac...)
Show SMILES OC(=O)CNC(=O)c1nc(Cl)c2ccccc2c1O
Show InChI InChI=1S/C12H9ClN2O4/c13-11-7-4-2-1-3-6(7)10(18)9(15-11)12(19)14-5-8(16)17/h1-4,18H,5H2,(H,14,19)(H,16,17)
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n/an/a>2.00E+4n/an/an/an/a7.5n/a



University of Oxford



Assay Description
Inhibition assays were carried out in 384-well white ProxiPlates(PerkinElmer) in 10 μL of reaction volume. Standard reaction mixturesconsisted o...


ACS Chem Biol 8: 1488-96 (2013)


Article DOI: 10.1021/cb400088q
BindingDB Entry DOI: 10.7270/Q29Z93HF
More data for this
Ligand-Target Pair
Lysine-specific demethylase 3A


(Homo sapiens)
BDBM50193145
PNG
(2-(1-chloro-4-hydroxyisoquinoline-3-carboxamido)ac...)
Show SMILES OC(=O)CNC(=O)c1nc(Cl)c2ccccc2c1O
Show InChI InChI=1S/C12H9ClN2O4/c13-11-7-4-2-1-3-6(7)10(18)9(15-11)12(19)14-5-8(16)17/h1-4,18H,5H2,(H,14,19)(H,16,17)
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n/an/a>2.00E+4n/an/an/an/a7.5n/a



University of Oxford



Assay Description
Inhibition assays were carried out in 384-well white ProxiPlates(PerkinElmer) in 10 μL of reaction volume. Standard reaction mixturesconsisted o...


ACS Chem Biol 8: 1488-96 (2013)


Article DOI: 10.1021/cb400088q
BindingDB Entry DOI: 10.7270/Q29Z93HF
More data for this
Ligand-Target Pair
Homo sapiens lysine demethylase 2A (KDM2A)


(Homo sapiens (human))
BDBM50193145
PNG
(2-(1-chloro-4-hydroxyisoquinoline-3-carboxamido)ac...)
Show SMILES OC(=O)CNC(=O)c1nc(Cl)c2ccccc2c1O
Show InChI InChI=1S/C12H9ClN2O4/c13-11-7-4-2-1-3-6(7)10(18)9(15-11)12(19)14-5-8(16)17/h1-4,18H,5H2,(H,14,19)(H,16,17)
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n/an/a>2.00E+4n/an/an/an/a7.5n/a



University of Oxford



Assay Description
Inhibition assays were carried out in 384-well white ProxiPlates(PerkinElmer) in 10 μL of reaction volume. Standard reaction mixturesconsisted o...


ACS Chem Biol 8: 1488-96 (2013)


Article DOI: 10.1021/cb400088q
BindingDB Entry DOI: 10.7270/Q29Z93HF
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5C


(Homo sapiens)
BDBM50193145
PNG
(2-(1-chloro-4-hydroxyisoquinoline-3-carboxamido)ac...)
Show SMILES OC(=O)CNC(=O)c1nc(Cl)c2ccccc2c1O
Show InChI InChI=1S/C12H9ClN2O4/c13-11-7-4-2-1-3-6(7)10(18)9(15-11)12(19)14-5-8(16)17/h1-4,18H,5H2,(H,14,19)(H,16,17)
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n/an/a 5.50E+5n/an/an/an/a7.5n/a



University of Oxford



Assay Description
Inhibition assays were carried out in 384-well white ProxiPlates(PerkinElmer) in 10 μL of reaction volume. Standard reaction mixturesconsisted o...


ACS Chem Biol 8: 1488-96 (2013)


Article DOI: 10.1021/cb400088q
BindingDB Entry DOI: 10.7270/Q29Z93HF
More data for this
Ligand-Target Pair
Histone Lysine Demethylase


(Homo sapiens (human))
BDBM50193145
PNG
(2-(1-chloro-4-hydroxyisoquinoline-3-carboxamido)ac...)
Show SMILES OC(=O)CNC(=O)c1nc(Cl)c2ccccc2c1O
Show InChI InChI=1S/C12H9ClN2O4/c13-11-7-4-2-1-3-6(7)10(18)9(15-11)12(19)14-5-8(16)17/h1-4,18H,5H2,(H,14,19)(H,16,17)
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n/an/a>2.00E+4n/an/an/an/a7.5n/a



University of Oxford



Assay Description
Inhibition assays were carried out in 384-well white ProxiPlates(PerkinElmer) in 10 μL of reaction volume. Standard reaction mixturesconsisted o...


ACS Chem Biol 8: 1488-96 (2013)


Article DOI: 10.1021/cb400088q
BindingDB Entry DOI: 10.7270/Q29Z93HF
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens)
BDBM50193145
PNG
(2-(1-chloro-4-hydroxyisoquinoline-3-carboxamido)ac...)
Show SMILES OC(=O)CNC(=O)c1nc(Cl)c2ccccc2c1O
Show InChI InChI=1S/C12H9ClN2O4/c13-11-7-4-2-1-3-6(7)10(18)9(15-11)12(19)14-5-8(16)17/h1-4,18H,5H2,(H,14,19)(H,16,17)
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n/an/a 3.30E+4n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human BBOX pre-incubated for 10 mins using TBS-protected fluorescein probe and Fe (II) (Fe(NH4)2(SO4)2 salt by fluoride release assay


Bioorg Med Chem Lett 24: 4954-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.035
BindingDB Entry DOI: 10.7270/Q2D2207X
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens)
BDBM50193145
PNG
(2-(1-chloro-4-hydroxyisoquinoline-3-carboxamido)ac...)
Show SMILES OC(=O)CNC(=O)c1nc(Cl)c2ccccc2c1O
Show InChI InChI=1S/C12H9ClN2O4/c13-11-7-4-2-1-3-6(7)10(18)9(15-11)12(19)14-5-8(16)17/h1-4,18H,5H2,(H,14,19)(H,16,17)
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n/an/a 3.60E+4n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human BBOX pre-incubated for 1 min using TBS-protected fluorescein probe and Fe (II) (Fe(NH4)2(SO4)2 salt by fluoride release assay


Bioorg Med Chem Lett 24: 4954-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.035
BindingDB Entry DOI: 10.7270/Q2D2207X
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens)
BDBM50193145
PNG
(2-(1-chloro-4-hydroxyisoquinoline-3-carboxamido)ac...)
Show SMILES OC(=O)CNC(=O)c1nc(Cl)c2ccccc2c1O
Show InChI InChI=1S/C12H9ClN2O4/c13-11-7-4-2-1-3-6(7)10(18)9(15-11)12(19)14-5-8(16)17/h1-4,18H,5H2,(H,14,19)(H,16,17)
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n/an/an/a 1.22E+5n/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Binding affinity to human BBOX by tryptophan fluorescence quenching binding assay


Bioorg Med Chem Lett 24: 4954-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.035
BindingDB Entry DOI: 10.7270/Q2D2207X
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens)
BDBM50193145
PNG
(2-(1-chloro-4-hydroxyisoquinoline-3-carboxamido)ac...)
Show SMILES OC(=O)CNC(=O)c1nc(Cl)c2ccccc2c1O
Show InChI InChI=1S/C12H9ClN2O4/c13-11-7-4-2-1-3-6(7)10(18)9(15-11)12(19)14-5-8(16)17/h1-4,18H,5H2,(H,14,19)(H,16,17)
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n/an/an/a 1.30E+4n/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Binding affinity to human BBOX in presence of Fe(II) by tryptophan fluorescence quenching binding assay


Bioorg Med Chem Lett 24: 4954-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.035
BindingDB Entry DOI: 10.7270/Q2D2207X
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens)
BDBM50193145
PNG
(2-(1-chloro-4-hydroxyisoquinoline-3-carboxamido)ac...)
Show SMILES OC(=O)CNC(=O)c1nc(Cl)c2ccccc2c1O
Show InChI InChI=1S/C12H9ClN2O4/c13-11-7-4-2-1-3-6(7)10(18)9(15-11)12(19)14-5-8(16)17/h1-4,18H,5H2,(H,14,19)(H,16,17)
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n/an/a 3.20E+4n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human BBOX pre-incubated for 20 mins using TBS-protected fluorescein probe and Fe (II) (Fe(NH4)2(SO4)2 salt by fluoride release assay


Bioorg Med Chem Lett 24: 4954-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.035
BindingDB Entry DOI: 10.7270/Q2D2207X
More data for this
Ligand-Target Pair
Egl nine homolog 1


(Homo sapiens (Human))
BDBM50193145
PNG
(2-(1-chloro-4-hydroxyisoquinoline-3-carboxamido)ac...)
Show SMILES OC(=O)CNC(=O)c1nc(Cl)c2ccccc2c1O
Show InChI InChI=1S/C12H9ClN2O4/c13-11-7-4-2-1-3-6(7)10(18)9(15-11)12(19)14-5-8(16)17/h1-4,18H,5H2,(H,14,19)(H,16,17)
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n/an/a 3.90E+3n/an/an/an/an/an/a



Sungkyunkwan University

Curated by ChEMBL


Assay Description
Inhibition of PHD2 in human Hep3B cells assessed as erythropoietin secretion by ELISA


Bioorg Med Chem Lett 24: 3142-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.003
BindingDB Entry DOI: 10.7270/Q2QN68F3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Egl nine homolog 1


(Homo sapiens (Human))
BDBM50193145
PNG
(2-(1-chloro-4-hydroxyisoquinoline-3-carboxamido)ac...)
Show SMILES OC(=O)CNC(=O)c1nc(Cl)c2ccccc2c1O
Show InChI InChI=1S/C12H9ClN2O4/c13-11-7-4-2-1-3-6(7)10(18)9(15-11)12(19)14-5-8(16)17/h1-4,18H,5H2,(H,14,19)(H,16,17)
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n/an/a 300n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant PHD2 (unknown origin) catalytic domain (181 to 426 residues) expressed in Escherichia coli BL21 (DE3) cells using boitinyla...


ACS Med Chem Lett 6: 1236-40 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00394
BindingDB Entry DOI: 10.7270/Q2RB76G9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Egl nine homolog 1


(Homo sapiens (Human))
BDBM50193145
PNG
(2-(1-chloro-4-hydroxyisoquinoline-3-carboxamido)ac...)
Show SMILES OC(=O)CNC(=O)c1nc(Cl)c2ccccc2c1O
Show InChI InChI=1S/C12H9ClN2O4/c13-11-7-4-2-1-3-6(7)10(18)9(15-11)12(19)14-5-8(16)17/h1-4,18H,5H2,(H,14,19)(H,16,17)
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n/an/a 424n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of FITC-HIF-1alpha (556 to 574 residues) from PHD2 (181 to 426 residues) (unknown origin) after 60 mins by fluorescence polarization ass...


ACS Med Chem Lett 6: 1236-40 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00394
BindingDB Entry DOI: 10.7270/Q2RB76G9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Egl nine homolog 1


(Homo sapiens (Human))
BDBM50193145
PNG
(2-(1-chloro-4-hydroxyisoquinoline-3-carboxamido)ac...)
Show SMILES OC(=O)CNC(=O)c1nc(Cl)c2ccccc2c1O
Show InChI InChI=1S/C12H9ClN2O4/c13-11-7-4-2-1-3-6(7)10(18)9(15-11)12(19)14-5-8(16)17/h1-4,18H,5H2,(H,14,19)(H,16,17)
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n/an/a 73n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human PHD2 at 293K temperature by solvent relaxation technique


J Med Chem 53: 867-75 (2010)


Article DOI: 10.1021/jm901537q
BindingDB Entry DOI: 10.7270/Q2JD4WWN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Egl nine homolog 1


(Homo sapiens (Human))
BDBM50193145
PNG
(2-(1-chloro-4-hydroxyisoquinoline-3-carboxamido)ac...)
Show SMILES OC(=O)CNC(=O)c1nc(Cl)c2ccccc2c1O
Show InChI InChI=1S/C12H9ClN2O4/c13-11-7-4-2-1-3-6(7)10(18)9(15-11)12(19)14-5-8(16)17/h1-4,18H,5H2,(H,14,19)(H,16,17)
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n/an/a 1.40E+3n/an/an/an/an/an/a



Procter and Gamble Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of human EGLN1


Bioorg Med Chem Lett 16: 5687-90 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.017
BindingDB Entry DOI: 10.7270/Q25Q4WXS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Egl nine homolog 1


(Homo sapiens (Human))
BDBM50193145
PNG
(2-(1-chloro-4-hydroxyisoquinoline-3-carboxamido)ac...)
Show SMILES OC(=O)CNC(=O)c1nc(Cl)c2ccccc2c1O
Show InChI InChI=1S/C12H9ClN2O4/c13-11-7-4-2-1-3-6(7)10(18)9(15-11)12(19)14-5-8(16)17/h1-4,18H,5H2,(H,14,19)(H,16,17)
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n/an/a 3.90E+3n/an/an/an/an/an/a



Sungkyunkwan University

Curated by ChEMBL


Assay Description
Inhibition of PHD2 (unknown origin) after 30 mins by fluorescence polarization assay


Bioorg Med Chem Lett 23: 5953-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.067
BindingDB Entry DOI: 10.7270/Q2XK8H1J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Alpha-ketoglutarate-dependent dioxygenase FTO


(Homo sapiens)
BDBM50193145
PNG
(2-(1-chloro-4-hydroxyisoquinoline-3-carboxamido)ac...)
Show SMILES OC(=O)CNC(=O)c1nc(Cl)c2ccccc2c1O
Show InChI InChI=1S/C12H9ClN2O4/c13-11-7-4-2-1-3-6(7)10(18)9(15-11)12(19)14-5-8(16)17/h1-4,18H,5H2,(H,14,19)(H,16,17)
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Article
PubMed
n/an/a 2.80E+3n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human hexahistidine-tagged full-length FTO expressed in Escherichia coli BL21 (DE3) using 3-methylthymidine as substrate assessed as in...


J Med Chem 56: 3680-8 (2013)


Article DOI: 10.1021/jm400193d
BindingDB Entry DOI: 10.7270/Q21V5GBQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Egl nine homolog 1


(Homo sapiens (Human))
BDBM50193145
PNG
(2-(1-chloro-4-hydroxyisoquinoline-3-carboxamido)ac...)
Show SMILES OC(=O)CNC(=O)c1nc(Cl)c2ccccc2c1O
Show InChI InChI=1S/C12H9ClN2O4/c13-11-7-4-2-1-3-6(7)10(18)9(15-11)12(19)14-5-8(16)17/h1-4,18H,5H2,(H,14,19)(H,16,17)
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UniChem

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Article
PubMed
n/an/a 70n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human PHD2 catalytic domain (181 to 426) Mn2 expressed in Escherichia coli by NMR spectroscopic analysis


J Med Chem 56: 547-55 (2013)


Article DOI: 10.1021/jm301583m
BindingDB Entry DOI: 10.7270/Q26Q1ZJV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Jumonji domain-containing protein 2C (JMJD2C)


(Homo sapiens)
BDBM50193145
PNG
(2-(1-chloro-4-hydroxyisoquinoline-3-carboxamido)ac...)
Show SMILES OC(=O)CNC(=O)c1nc(Cl)c2ccccc2c1O
Show InChI InChI=1S/C12H9ClN2O4/c13-11-7-4-2-1-3-6(7)10(18)9(15-11)12(19)14-5-8(16)17/h1-4,18H,5H2,(H,14,19)(H,16,17)
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Article
PubMed
n/an/a>2.00E+4n/an/an/an/a7.5n/a



University of Oxford



Assay Description
Inhibition assays were carried out in 384-well white ProxiPlates(PerkinElmer) in 10 μL of reaction volume. Standard reaction mixturesconsisted o...


ACS Chem Biol 8: 1488-96 (2013)


Article DOI: 10.1021/cb400088q
BindingDB Entry DOI: 10.7270/Q29Z93HF
More data for this
Ligand-Target Pair