< Back to small molecule database

BDBM525680

E3L022580
Internal ID: BDB022580
Activity data available Local docking-ready structure
Dock with P61964 Dock with Q03164 Dock with Q15291
Structure
/e3_file/ligand_db/generated/BDB022580/BDB022580.sdf
Basic Properties
Compound ID
E3L022580
Internal ID
BDB022580
Molecular formula
C29H30F5N5O3
Molecular weight
591.581000
Exact mass
591.226881
XLogP
4.1752
TPSA
80.9100
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
42 / 5
Activity summary
Kd unknown 17.00000000 nM
4 activity record(s) imported
InChIKey
FNMIGKXNLZEIGZ-UHFFFAOYSA-N
SMILES
CN1CCN(c2c(F)cc(-c3cc(CN4CCOCC4)ccc3F)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1
Aliases
BDBM525680 (preferred) N-[3-fluoro-5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (source_name) BDBM525680 (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:BDBM525680 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:BDBM525680 medium
; target=Histone-lysine N-methyltransferase 2A
Q15291 RBBP5;RBQ3
Retinoblastoma-binding protein 5		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM525680 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM525680 Open - 10.7270/Q2C53Q0K
PubChem CID138558061 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2c(F)cc(-c3cc(CN4CCOCC4)ccc3F)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022580/BDB022580.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022580/BDB022580.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022580/BDB022580.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022580/BDB022580.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022580/BDB022580.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q15291
E3 ligase component 		BindingDB:BDBM525680 IC50 40120 nM Low DOI: 10.7270/Q2C53Q0K 1
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM525680 IC50 40120 nM Low DOI: 10.7270/Q2C53Q0K 1
Histone-lysine N-methyltransferase 2A
P61964
E3 ligase component 		BindingDB:BDBM525680 IC50 40120 nM Low DOI: 10.7270/Q2C53Q0K 1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM525680 Kd 17 nM High DOI: 10.7270/Q2C53Q0K 1