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BDBM314144

E3L013873
Internal ID: BDB013873
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB013873/BDB013873.sdf
Basic Properties
Compound ID
E3L013873
Internal ID
BDB013873
Molecular formula
C18H20N2O2
Molecular weight
296.370000
Exact mass
296.152478
XLogP
3.4859
TPSA
62.2200
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 550.00000000 nM
3 activity record(s) imported
InChIKey
UFXLKZLYQGPHTG-UHFFFAOYSA-N
SMILES
CC1(CNc2cnccc2C(=O)O)CCCc2ccccc21
Aliases
BDBM314144 (preferred) 3-{[(1-Methyl-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]amino}pyridine-4-carboxylic acid (source_name) BDBM314144 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P29375 KDM5A;JARID1A;RBBP2;RBP2
Lysine-specific demethylase 5A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM314144 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM314144 Open - 10.7270/Q26975NT; 10.7270/Q2J38VPZ; 10.7270/Q2GH9N46
PubChem CID86728211 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(CNc2cnccc2C(=O)O)CCCc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013873/BDB013873.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013873/BDB013873.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013873/BDB013873.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013873/BDB013873.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013873/BDB013873.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM314144 IC50 550 nM Moderate DOI: 10.7270/Q2GH9N46 1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM314144 IC50 550 nM Moderate DOI: 10.7270/Q2J38VPZ 1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM314144 IC50 550 nM Moderate DOI: 10.7270/Q26975NT 1