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BDBM617675

E3L030680
Internal ID: BDB030680
Activity data available Local docking-ready structure
Dock with P61964 Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB030680/BDB030680.sdf
Basic Properties
Compound ID
E3L030680
Internal ID
BDB030680
Molecular formula
C28H33F4N9O4
Molecular weight
635.623000
Exact mass
635.259163
XLogP
1.5697
TPSA
140.7200
HBA / HBD
9 / 3
Rotatable bonds
9
Heavy atoms / rings
45 / 5
Activity summary
IC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
HZZUZGYPEWWYLD-UHFFFAOYSA-N
SMILES
CN1CCN(c2cc(F)c(-n3cc(C(=O)NCCCN4CCOCC4)nn3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1
Aliases
BDBM617675 (preferred) N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (source_name) BDBM617675 (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:BDBM617675 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:BDBM617675 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM617675 Open - 10.7270/Q2NS1018
PubChem CID169052470 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2cc(F)c(-n3cc(C(=O)NCCCN4CCOCC4)nn3)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/BDB030680/BDB030680.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030680/BDB030680.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030680/BDB030680.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030680/BDB030680.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030680/BDB030680.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM617675 IC50 >10000 nM Low DOI: 10.7270/Q2NS1018 1
WD repeat-containing protein 5
Q03164
E3 ligase component 		BindingDB:BDBM617675 IC50 >10000 nM Low DOI: 10.7270/Q2NS1018 1