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Compile Data Set for Download or QSAR

Found 6 hits with Last Name = 'hayes' and Initial = 'ke'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50505175
PNG
(CHEMBL4303182)
Show SMILES OC(=O)c1cc(ccc1Cl)N1N=C(\C(=C\c2ccc(o2)-c2ccccc2)C1=O)C(F)(F)F |c:12|
Show InChI InChI=1S/C22H12ClF3N2O4/c23-17-8-6-13(10-15(17)21(30)31)28-20(29)16(19(27-28)22(24,25)26)11-14-7-9-18(32-14)12-4-2-1-3-5-12/h1-11H,(H,30,31)/b16-11-
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n/an/a 4.16E+3n/an/an/an/an/an/a



West Virginia University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human LSD1 using ARTK(diMethyl)QTARKSTGGKAPRKQLAPRKQLA as substrate measured after 30 mins by ADHP/horseradish peroxidase c...


Bioorg Med Chem 27: 1479-1488 (2019)


Article DOI: 10.1016/j.bmc.2019.02.016
BindingDB Entry DOI: 10.7270/Q2571G9S
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50505175
PNG
(CHEMBL4303182)
Show SMILES OC(=O)c1cc(ccc1Cl)N1N=C(\C(=C\c2ccc(o2)-c2ccccc2)C1=O)C(F)(F)F |c:12|
Show InChI InChI=1S/C22H12ClF3N2O4/c23-17-8-6-13(10-15(17)21(30)31)28-20(29)16(19(27-28)22(24,25)26)11-14-7-9-18(32-14)12-4-2-1-3-5-12/h1-11H,(H,30,31)/b16-11-
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n/an/a 7.91E+3n/an/an/an/an/an/a



West Virginia University

Curated by ChEMBL


Assay Description
Inhibition of MAOA (unknown origin) using kynuramine as substrate


Bioorg Med Chem 27: 1479-1488 (2019)


Article DOI: 10.1016/j.bmc.2019.02.016
BindingDB Entry DOI: 10.7270/Q2571G9S
More data for this
Ligand-Target Pair
ERO1-like protein alpha


(Homo sapiens (Human))
BDBM50505176
PNG
(CHEMBL4589116)
Show SMILES OC(=O)c1cc(ccc1Cl)N1N=C(\C(=C/c2ccc(o2)-c2cccc(c2)N=[N+]=[N-])C1=O)C(F)(F)F |c:12|
Show InChI InChI=1S/C22H11ClF3N5O4/c23-17-6-4-13(9-15(17)21(33)34)31-20(32)16(19(29-31)22(24,25)26)10-14-5-7-18(35-14)11-2-1-3-12(8-11)28-30-27/h1-10H,(H,33,34)/b16-10+
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n/an/a 1.22E+4n/an/an/an/an/an/a



West Virginia University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Ero1Lalpha C104A/C131A/C166A triple mutant (22 to 468 residues) expressed in Escherichia coli BL21(DE3)-RIL measured ...


Bioorg Med Chem 27: 1479-1488 (2019)


Article DOI: 10.1016/j.bmc.2019.02.016
BindingDB Entry DOI: 10.7270/Q2571G9S
More data for this
Ligand-Target Pair
ERO1-like protein alpha


(Homo sapiens (Human))
BDBM50505175
PNG
(CHEMBL4303182)
Show SMILES OC(=O)c1cc(ccc1Cl)N1N=C(\C(=C\c2ccc(o2)-c2ccccc2)C1=O)C(F)(F)F |c:12|
Show InChI InChI=1S/C22H12ClF3N2O4/c23-17-8-6-13(10-15(17)21(30)31)28-20(29)16(19(27-28)22(24,25)26)11-14-7-9-18(32-14)12-4-2-1-3-5-12/h1-11H,(H,30,31)/b16-11-
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n/an/a 1.27E+4n/an/an/an/an/an/a



West Virginia University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Ero1Lalpha C104A/C131A/C166A triple mutant (22 to 468 residues) expressed in Escherichia coli BL21(DE3)-RIL measured ...


Bioorg Med Chem 27: 1479-1488 (2019)


Article DOI: 10.1016/j.bmc.2019.02.016
BindingDB Entry DOI: 10.7270/Q2571G9S
More data for this
Ligand-Target Pair
ERO1-like protein alpha


(Homo sapiens (Human))
BDBM50505175
PNG
(CHEMBL4303182)
Show SMILES OC(=O)c1cc(ccc1Cl)N1N=C(\C(=C\c2ccc(o2)-c2ccccc2)C1=O)C(F)(F)F |c:12|
Show InChI InChI=1S/C22H12ClF3N2O4/c23-17-8-6-13(10-15(17)21(30)31)28-20(29)16(19(27-28)22(24,25)26)11-14-7-9-18(32-14)12-4-2-1-3-5-12/h1-11H,(H,30,31)/b16-11-
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n/an/a 2.21E+4n/an/an/an/an/an/a



West Virginia University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Ero1Lalpha C104A/C131A/C166A triple mutant (22 to 468 residues) expressed in Escherichia coli BL21(DE3)-RIL using hum...


Bioorg Med Chem 27: 1479-1488 (2019)


Article DOI: 10.1016/j.bmc.2019.02.016
BindingDB Entry DOI: 10.7270/Q2571G9S
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50505175
PNG
(CHEMBL4303182)
Show SMILES OC(=O)c1cc(ccc1Cl)N1N=C(\C(=C\c2ccc(o2)-c2ccccc2)C1=O)C(F)(F)F |c:12|
Show InChI InChI=1S/C22H12ClF3N2O4/c23-17-8-6-13(10-15(17)21(30)31)28-20(29)16(19(27-28)22(24,25)26)11-14-7-9-18(32-14)12-4-2-1-3-5-12/h1-11H,(H,30,31)/b16-11-
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PC cid
PC sid
UniChem
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n/an/a 3.06E+4n/an/an/an/an/an/a



West Virginia University

Curated by ChEMBL


Assay Description
Inhibition of MAOB (unknown origin) using kynuramine as substrate


Bioorg Med Chem 27: 1479-1488 (2019)


Article DOI: 10.1016/j.bmc.2019.02.016
BindingDB Entry DOI: 10.7270/Q2571G9S
More data for this
Ligand-Target Pair