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BDBM525588

E3L022491
Internal ID: BDB022491
Activity data available Local docking-ready structure
Dock with P61964 Dock with Q03164 Dock with Q15291
Structure
/e3_file/ligand_db/generated/BDB022491/BDB022491.sdf
Basic Properties
Compound ID
E3L022491
Internal ID
BDB022491
Molecular formula
C28H30F4N4O3
Molecular weight
546.565000
Exact mass
546.225404
XLogP
5.2387
TPSA
77.6700
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
39 / 4
Activity summary
Kd unknown 76.00000000 nM
4 activity record(s) imported
InChIKey
ZXGPMNRFVXJEBT-UHFFFAOYSA-N
SMILES
CC(C)COc1ccc(F)c(-c2ccc(N3CCN(C)CC3)c(NC(=O)c3c[nH]c(=O)cc3C(F)(F)F)c2)c1
Aliases
BDBM525588 (preferred) N-[5-[2-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (source_name) BDBM525588 (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:BDBM525588 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:BDBM525588 medium
; target=Histone-lysine N-methyltransferase 2A
Q15291 RBBP5;RBQ3
Retinoblastoma-binding protein 5		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM525588 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM525588 Open - 10.7270/Q2C53Q0K
PubChem CID137376442 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)COc1ccc(F)c(-c2ccc(N3CCN(C)CC3)c(NC(=O)c3c[nH]c(=O)cc3C(F)(F)F)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022491/BDB022491.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022491/BDB022491.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022491/BDB022491.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022491/BDB022491.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022491/BDB022491.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q15291
E3 ligase component 		BindingDB:BDBM525588 IC50 2510 nM Low DOI: 10.7270/Q2C53Q0K 1
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM525588 IC50 2510 nM Low DOI: 10.7270/Q2C53Q0K 1
Histone-lysine N-methyltransferase 2A
P61964
E3 ligase component 		BindingDB:BDBM525588 IC50 2510 nM Low DOI: 10.7270/Q2C53Q0K 1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM525588 Kd 76 nM High DOI: 10.7270/Q2C53Q0K 1