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BDBM50468052

E3L057399
Internal ID: BDB057399
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB057399/BDB057399.sdf
Basic Properties
Compound ID
E3L057399
Internal ID
BDB057399
Molecular formula
C20H24N6O3
Molecular weight
396.451000
Exact mass
396.190989
XLogP
1.6499
TPSA
111.5500
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
29 / 3
Activity summary
Kd unknown 6000.00000000 nM
2 activity record(s) imported
InChIKey
GQZPLTPYSQYTFB-UHFFFAOYSA-N
SMILES
C=CC(=O)N1CCCN(c2cc(NCCC(=O)O)nc(-c3ccccn3)n2)CC1
Aliases
BDBM50468052 (preferred) N-[6-(4-acryloyl-1,4-diazepan-1-yl)-2-(pyridin-2-yl)pyrimidin-4-yl]-beta-alanine (source_name) BDBM50468052 (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:BDBM50468052 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50468052 Open - 10.1021/acs.jmedchem.8b01219 PMID: 30392349
PubChem CID133053816 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)N1CCCN(c2cc(NCCC(=O)O)nc(-c3ccccn3)n2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057399/BDB057399.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057399/BDB057399.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057399/BDB057399.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057399/BDB057399.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057399/BDB057399.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50468052 IC50 71000 nM Low DOI: 10.1021/acs.jmedchem.8b01219
PMID: 30392349 		1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50468052 Kd 6000 nM Low DOI: 10.1021/acs.jmedchem.8b01219
PMID: 30392349 		1