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BDBM50581147

E3L061377
Internal ID: BDB061377
Activity data available Local docking-ready structure
Dock with P61964 Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB061377/BDB061377.sdf
Basic Properties
Compound ID
E3L061377
Internal ID
BDB061377
Molecular formula
C24H27ClFN7O
Molecular weight
483.979000
Exact mass
483.194964
XLogP
3.7155
TPSA
90.6200
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 29.00000000 nM
3 activity record(s) imported
InChIKey
LXONEMNSYOAQJT-UHFFFAOYSA-N
SMILES
CN1CCN(c2cc(F)c(-c3ccc(C(=O)N(C)C)cc3)cc2Nc2ncnc(Cl)c2N)CC1
Aliases
BDBM50581147 (preferred) 5'-((5-Amino-6-chloropyrimidin-4-yl)amino)-2'-fluoro-N,N-dimethyl-4'-(4-methylpiperazin-1-yl)-[1,1'-biphenyl]-4-carboxamide (source_name) BDBM50581147 (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:BDBM50581147 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:BDBM50581147 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50581147 Open - 10.7270/Q2B85D61; 10.1021/acs.jmedchem.1c00091 PMID: 34283608; 34105966
PubChem CID145926792 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2cc(F)c(-c3ccc(C(=O)N(C)C)cc3)cc2Nc2ncnc(Cl)c2N)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061377/BDB061377.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061377/BDB061377.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061377/BDB061377.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061377/BDB061377.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061377/BDB061377.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM50581147 IC50 780 nM Moderate DOI: 10.1021/acs.jmedchem.1c00091
PMID: 34105966 		1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50581147 IC50 29 nM High DOI: 10.7270/Q2B85D61
PMID: 34283608 		1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50581147 Kd 73 nM High DOI: 10.1021/acs.jmedchem.1c00091
PMID: 34105966 		1