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BDBM525611

E3L022514
Internal ID: BDB022514
Activity data available Local docking-ready structure
Dock with P61964 Dock with Q03164 Dock with Q15291
Structure
/e3_file/ligand_db/generated/BDB022514/BDB022514.sdf
Basic Properties
Compound ID
E3L022514
Internal ID
BDB022514
Molecular formula
C29H34FN5O3
Molecular weight
519.621000
Exact mass
519.264568
XLogP
3.3257
TPSA
80.9100
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
38 / 5
Activity summary
Kd unknown 262.00000000 nM
4 activity record(s) imported
InChIKey
VWJOEOAQIKTGBE-UHFFFAOYSA-N
SMILES
Cc1cc(=O)[nH]cc1C(=O)Nc1cc(-c2cc(CN3CCOCC3)ccc2F)ccc1N1CCN(C)CC1
Aliases
BDBM525611 (preferred) N-[5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-4-methyl-6-oxo-1H-pyridine-3-carboxamide (source_name) BDBM525611 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P61964 WDR5;BIG3
WD repeat-containing protein 5		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM525611 medium
; target=WD repeat-containing protein 5; Histone-lysine N-methyltransferase 2A
Q03164 KMT2A;ALL1;CXXC7;HRX;HTRX;MLL;MLL1;TRX1
Histone-lysine N-methyltransferase 2A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM525611 medium
; target=Histone-lysine N-methyltransferase 2A
Q15291 RBBP5;RBQ3
Retinoblastoma-binding protein 5		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM525611 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM525611 Open - 10.7270/Q2C53Q0K
PubChem CID137376448 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(=O)[nH]cc1C(=O)Nc1cc(-c2cc(CN3CCOCC3)ccc2F)ccc1N1CCN(C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022514/BDB022514.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022514/BDB022514.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022514/BDB022514.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022514/BDB022514.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022514/BDB022514.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
P61964
E3 ligase component 		BindingDB:BDBM525611 IC50 26700 nM Low DOI: 10.7270/Q2C53Q0K 1
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM525611 IC50 26700 nM Low DOI: 10.7270/Q2C53Q0K 1
Histone-lysine N-methyltransferase 2A
Q15291
E3 ligase component 		BindingDB:BDBM525611 IC50 26700 nM Low DOI: 10.7270/Q2C53Q0K 1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM525611 Kd 262 nM Moderate DOI: 10.7270/Q2C53Q0K 1