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BDBM525629

E3L022531
Internal ID: BDB022531
Activity data available Local docking-ready structure
Dock with P61964 Dock with Q03164 Dock with Q15291
Structure
/e3_file/ligand_db/generated/BDB022531/BDB022531.sdf
Basic Properties
Compound ID
E3L022531
Internal ID
BDB022531
Molecular formula
C31H33F4N5O4
Molecular weight
615.628000
Exact mass
615.246867
XLogP
4.4533
TPSA
97.9800
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
44 / 5
Activity summary
Kd unknown 8.00000000 nM
4 activity record(s) imported
InChIKey
PXYKAAPFUGJXIV-KDURUIRLSA-N
SMILES
C[C@@H]1CN(c2ccc(-c3cc(C(=O)N4CCOCC4)ccc3F)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C
Aliases
BDBM525629 (preferred) N-[5-[2-fluoro-5-(morpholine-4-carbonyl)phenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (source_name) BDBM525629 (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:BDBM525629 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:BDBM525629 medium
; target=Histone-lysine N-methyltransferase 2A
Q15291 RBBP5;RBQ3
Retinoblastoma-binding protein 5		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM525629 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM525629 Open - 10.7270/Q2C53Q0K
PubChem CID138558121 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(c2ccc(-c3cc(C(=O)N4CCOCC4)ccc3F)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/BDB022531/BDB022531.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022531/BDB022531.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022531/BDB022531.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022531/BDB022531.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022531/BDB022531.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
P61964
E3 ligase component 		BindingDB:BDBM525629 IC50 2390 nM Low DOI: 10.7270/Q2C53Q0K 1
Histone-lysine N-methyltransferase 2A
Q15291
E3 ligase component 		BindingDB:BDBM525629 IC50 2390 nM Low DOI: 10.7270/Q2C53Q0K 1
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM525629 IC50 2390 nM Low DOI: 10.7270/Q2C53Q0K 1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM525629 Kd 8 nM Very high DOI: 10.7270/Q2C53Q0K 1