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BDBM552963

E3L025631
Internal ID: BDB025631
Activity data available Local docking-ready structure
Dock with P61964 Dock with Q03164 Dock with Q15291 Dock with Q969U6
Structure
/e3_file/ligand_db/generated/BDB025631/BDB025631.sdf
Basic Properties
Compound ID
E3L025631
Internal ID
BDB025631
Molecular formula
C24H21F7N6O3
Molecular weight
574.457000
Exact mass
574.156336
XLogP
3.9350
TPSA
103.4500
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
40 / 4
Activity summary
Kd unknown 6.00000000 nM
4 activity record(s) imported
InChIKey
YIGUOFOBBBPQLX-UHFFFAOYSA-N
SMILES
CN1CCN(c2cc(F)c(-c3cnc(OCC(F)(F)F)nc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1
Aliases
BDBM552963 (preferred) N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (source_name) BDBM552963 (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:BDBM552963 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:BDBM552963 medium
; target=Histone-lysine N-methyltransferase 2A
Q15291 RBBP5;RBQ3
Retinoblastoma-binding protein 5		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM552963 medium
; target=Histone-lysine N-methyltransferase 2A
Q969U6 FBXW5;FBW5;PP3971
F-box/WD repeat-containing protein 5		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM552963 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM552963 Open - 10.7270/Q27W6GD6
PubChem CID137377288 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2cc(F)c(-c3cnc(OCC(F)(F)F)nc3)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/BDB025631/BDB025631.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025631/BDB025631.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025631/BDB025631.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025631/BDB025631.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025631/BDB025631.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q15291
E3 ligase component 		BindingDB:BDBM552963 IC50 2070 nM Low DOI: 10.7270/Q27W6GD6 1
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM552963 IC50 2070 nM Low DOI: 10.7270/Q27W6GD6 1
Histone-lysine N-methyltransferase 2A
Q969U6
E3 ligase component 		BindingDB:BDBM552963 IC50 2070 nM Low DOI: 10.7270/Q27W6GD6 1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM552963 Kd 6 nM Very high DOI: 10.7270/Q27W6GD6 1