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BDBM525645

E3L022547
Internal ID: BDB022547
Activity data available Local docking-ready structure
Dock with P61964 Dock with Q03164 Dock with Q15291
Structure
/e3_file/ligand_db/generated/BDB022547/BDB022547.sdf
Basic Properties
Compound ID
E3L022547
Internal ID
BDB022547
Molecular formula
C32H37F4N5O2
Molecular weight
599.673000
Exact mass
599.288338
XLogP
6.0163
TPSA
80.4700
HBA / HBD
5 / 3
Rotatable bonds
8
Heavy atoms / rings
43 / 5
Activity summary
Kd > 200.00000000 nM
4 activity record(s) imported
InChIKey
CGMHUMFZWIFNAO-UHFFFAOYSA-N
SMILES
CCN1CCN(c2ccc(-c3cc(CNC4CCCCC4)ccc3F)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1
Aliases
BDBM525645 (preferred) N-[5-[5-[(cyclohexylamino)methyl]-2-fluorophenyl]-2-(4-ethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (source_name) BDBM525645 (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:BDBM525645 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:BDBM525645 medium
; target=Histone-lysine N-methyltransferase 2A
Q15291 RBBP5;RBQ3
Retinoblastoma-binding protein 5		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM525645 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM525645 Open - 10.7270/Q2C53Q0K
PubChem CID137376589 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1CCN(c2ccc(-c3cc(CNC4CCCCC4)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/BDB022547/BDB022547.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022547/BDB022547.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022547/BDB022547.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022547/BDB022547.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022547/BDB022547.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q15291
E3 ligase component 		BindingDB:BDBM525645 IC50 5630 nM Low DOI: 10.7270/Q2C53Q0K 1
Histone-lysine N-methyltransferase 2A
P61964
E3 ligase component 		BindingDB:BDBM525645 IC50 5630 nM Low DOI: 10.7270/Q2C53Q0K 1
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM525645 IC50 5630 nM Low DOI: 10.7270/Q2C53Q0K 1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM525645 Kd >200 nM Uncertain DOI: 10.7270/Q2C53Q0K 1