< Back to small molecule database

BDBM50627887

E3L064057
Internal ID: BDB064057
Activity data available Local docking-ready structure
Dock with Q96L73
Structure
/e3_file/ligand_db/generated/BDB064057/BDB064057.sdf
Basic Properties
Compound ID
E3L064057
Internal ID
BDB064057
Molecular formula
C22H30N4O6
Molecular weight
446.504000
Exact mass
446.216535
XLogP
-1.1664
TPSA
163.1800
HBA / HBD
10 / 8
Rotatable bonds
12
Heavy atoms / rings
32 / 3
Activity summary
Kd unknown 1200.00000000 nM
1 activity record(s) imported
InChIKey
BIVQCGYKQAFKHN-UHFFFAOYSA-N
SMILES
O=C1c2c(O)ccc(O)c2C(=O)C2C(NCCNCCO)=CC=C(NCCNCCO)C12
Aliases
BDBM50627887 (preferred) 5,8-Dihydroxy-1,4-bis[2-(2-hydroxyethylamino)ethylamino]-4a,9a-dihydroanthracene-9,10-dione (source_name) BDBM50627887 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96L73 NSD1;ARA267;KMT3B
Histone-lysine N-methyltransferase, H3 lysine-36 specific		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50627887 medium
; target=Histone-lysine N-methyltransferase, H3 lysine-36 specific
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50627887 Open - 10.7270/Q28D01Q2 PMID: 37578463
PubChem CID497654 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1c2c(O)ccc(O)c2C(=O)C2C(NCCNCCO)=CC=C(NCCNCCO)C12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064057/BDB064057.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064057/BDB064057.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064057/BDB064057.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064057/BDB064057.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064057/BDB064057.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase, H3 lysine-36 specific
Q96L73
E3 ligase component 		BindingDB:BDBM50627887 Kd 1200 nM Low DOI: 10.7270/Q28D01Q2
PMID: 37578463 		1