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BDBM553032

E3L025696
Internal ID: BDB025696
Activity data available Local docking-ready structure
Dock with P61964 Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB025696/BDB025696.sdf
Basic Properties
Compound ID
E3L025696
Internal ID
BDB025696
Molecular formula
C28H31ClF3N7O3
Molecular weight
606.049000
Exact mass
605.212900
XLogP
4.1218
TPSA
106.6900
HBA / HBD
8 / 2
Rotatable bonds
5
Heavy atoms / rings
42 / 5
Activity summary
Kd unknown 10.00000000 nM
2 activity record(s) imported
InChIKey
VNGRFFKEZVSXII-CALCHBBNSA-N
SMILES
C[C@@H]1CN(c2cc(Cl)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C
Aliases
BDBM553032 (preferred) N-[4-chloro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (source_name) BDBM553032 (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:BDBM553032 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:BDBM553032 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553032 Open - 10.7270/Q27W6GD6
PubChem CID138542434 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(c2cc(Cl)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/BDB025696/BDB025696.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025696/BDB025696.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025696/BDB025696.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025696/BDB025696.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025696/BDB025696.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM553032 Kd 10 nM Very high DOI: 10.7270/Q27W6GD6 1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM553032 Kd 11 nM High DOI: 10.7270/Q27W6GD6 1