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BDBM50644529

E3L064978
Internal ID: BDB064978
Activity data available Local docking-ready structure
Dock with P29375 Dock with P41229
Structure
/e3_file/ligand_db/generated/BDB064978/BDB064978.sdf
Basic Properties
Compound ID
E3L064978
Internal ID
BDB064978
Molecular formula
C18H30N4O3
Molecular weight
350.463000
Exact mass
350.231791
XLogP
1.4498
TPSA
85.7700
HBA / HBD
5 / 2
Rotatable bonds
12
Heavy atoms / rings
25 / 1
Activity summary
IC50 unknown 1.20000000 nM
2 activity record(s) imported
InChIKey
ZVDVVBQKFXBYJN-UHFFFAOYSA-N
SMILES
CCCCN(C)CCN(CC)C(=O)CNCc1cc(C(=O)O)ccn1
Aliases
BDBM50644529 (preferred) 2-[[[2-[2-[Butyl(methyl)amino]ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylic acid (source_name) BDBM50644529 (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:BDBM50644529 medium
; target=Lysine-specific demethylase 5A
P41229 KDM5C;DXS1272E;JARID1C;SMCX;XE169
Lysine-specific demethylase 5C		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50644529 medium
; target=Lysine-specific demethylase 5C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50644529 Open - 10.7270/Q25Q51RK PMID: 38168630
PubChem CID177383169 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCN(C)CCN(CC)C(=O)CNCc1cc(C(=O)O)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064978/BDB064978.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064978/BDB064978.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064978/BDB064978.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064978/BDB064978.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064978/BDB064978.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50644529 IC50 1.2 nM Very high DOI: 10.7270/Q25Q51RK
PMID: 38168630 		1
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50644529 IC50 14 nM High DOI: 10.7270/Q25Q51RK
PMID: 38168630 		1