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BDBM553009

E3L025674
Internal ID: BDB025674
Activity data available Local docking-ready structure
Dock with P61964 Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB025674/BDB025674.sdf
Basic Properties
Compound ID
E3L025674
Internal ID
BDB025674
Molecular formula
C29H31F6N7O3
Molecular weight
639.601000
Exact mass
639.239257
XLogP
4.4872
TPSA
106.6900
HBA / HBD
8 / 2
Rotatable bonds
5
Heavy atoms / rings
45 / 5
Activity summary
Kd > 200.00000000 nM
2 activity record(s) imported
InChIKey
BSHVBRMHYSRWAH-CALCHBBNSA-N
SMILES
C[C@@H]1CN(c2cc(C(F)(F)F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C
Aliases
BDBM553009 (preferred) N-[5-(2-morpholin-4-ylpyrimidin-5-yl)-4-(trifluoromethyl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (source_name) BDBM553009 (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:BDBM553009 medium
; target=WD repeat-containing protein 5
Q03164 KMT2A;ALL1;CXXC7;HRX;HTRX;MLL;MLL1;TRX1
Histone-lysine N-methyltransferase 2A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM553009 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553009 Open - 10.7270/Q27W6GD6
PubChem CID138541844 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(c2cc(C(F)(F)F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025674/BDB025674.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025674/BDB025674.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025674/BDB025674.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025674/BDB025674.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025674/BDB025674.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM553009 Kd >10000 nM Low DOI: 10.7270/Q27W6GD6 1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM553009 Kd >200 nM Uncertain DOI: 10.7270/Q27W6GD6 1