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Gsk-J4

E3L057624
Internal ID: BDB057624
Activity data available Local docking-ready structure
Dock with P41229 Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB057624/BDB057624.sdf
Basic Properties
Compound ID
E3L057624
Internal ID
BDB057624
Molecular formula
C24H27N5O2
Molecular weight
417.513000
Exact mass
417.216475
XLogP
3.5089
TPSA
80.2400
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 1.50000000 nM
2 activity record(s) imported
InChIKey
WBKCKEHGXNWYMO-UHFFFAOYSA-N
SMILES
CCOC(=O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1
Aliases
BDBM50483927 (preferred) Gsk-J4 (source_name) BDBM50483927 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P41229 KDM5C;DXS1272E;JARID1C;SMCX;XE169
Lysine-specific demethylase 5C		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50483927 medium
; target=Lysine-specific demethylase 5C
Q8NHM5 KDM2B;CXXC2;FBL10;FBXL10;JHDM1B;NDY1;PCCX2
Lysine-specific demethylase 2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50483927 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50483927 Open - 10.7270/Q2C2525P PMID: 25279926
PubChem CID71729975 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057624/BDB057624.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057624/BDB057624.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057624/BDB057624.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057624/BDB057624.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057624/BDB057624.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM50483927 IC50 2.1 nM Very high DOI: 10.7270/Q2C2525P
PMID: 25279926 		1
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50483927 IC50 1.5 nM Very high DOI: 10.7270/Q2C2525P
PMID: 25279926 		1