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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Lysine-specific demethylase 5A' and Ligand = 'BDBM50468052'   
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 demethylase 5A


(Homo sapiens (Human))
BDBM50468052
PNG
(CHEMBL4283844)
Show SMILES OC(=O)CCNc1cc(nc(n1)-c1ccccn1)N1CCCN(CC1)C(=O)C=C
Show InChI InChI=1S/C20H24N6O3/c1-2-18(27)26-11-5-10-25(12-13-26)17-14-16(22-9-7-19(28)29)23-20(24-17)15-6-3-4-8-21-15/h2-4,6,8,14H,1,5,7,9-13H2,(H,28,29)(H,22,23,24)
PDB
MMDB

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PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 7.10E+4n/an/an/an/an/an/a



The University of Texas M.D. Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of KDM5A ARID/PhD1 domain deletion mutant (1 to 739 residues) (unknown origin) using H3 ( 1 to 24 residues) K4me3 as substrate preincubate...


J Med Chem 61: 10588-10601 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01219
BindingDB Entry DOI: 10.7270/Q2R49TGF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Lysine-specific demethylase 5A


(Homo sapiens (Human))
BDBM50468052
PNG
(CHEMBL4283844)
Show SMILES OC(=O)CCNc1cc(nc(n1)-c1ccccn1)N1CCCN(CC1)C(=O)C=C
Show InChI InChI=1S/C20H24N6O3/c1-2-18(27)26-11-5-10-25(12-13-26)17-14-16(22-9-7-19(28)29)23-20(24-17)15-6-3-4-8-21-15/h2-4,6,8,14H,1,5,7,9-13H2,(H,28,29)(H,22,23,24)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/an/a 6.00E+3n/an/an/an/an/a



The University of Texas M.D. Anderson Cancer Center

Curated by ChEMBL


Assay Description
Binding affinity to KDM5A ARID/PhD1 domain deletion mutant (1 to 588 residues) (unknown origin) by ITC assay


J Med Chem 61: 10588-10601 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01219
BindingDB Entry DOI: 10.7270/Q2R49TGF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)