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BDBM553267

E3L025929
Internal ID: BDB025929
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB025929/BDB025929.sdf
Basic Properties
Compound ID
E3L025929
Internal ID
BDB025929
Molecular formula
C28H31F3N6O3
Molecular weight
556.589000
Exact mass
556.240974
XLogP
3.7428
TPSA
93.8000
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
40 / 5
Activity summary
Kd unknown 2.01000000 nM
1 activity record(s) imported
InChIKey
PZDXKKIYTLZVJU-KRWDZBQOSA-N
SMILES
C[C@H]1CN(c2cc(F)c(-c3ccc(N4CCOCC4)nc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)F)CCN1C
Aliases
BDBM553267 (preferred) 4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(6-morpholin-4-ylpyridin-3-yl)phenyl]-6-oxo-1H-pyridine-3-carboxamide (source_name) BDBM553267 (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:BDBM553267 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553267 Open - 10.7270/Q27W6GD6
PubChem CID138551393 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1CN(c2cc(F)c(-c3ccc(N4CCOCC4)nc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)F)CCN1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025929/BDB025929.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025929/BDB025929.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025929/BDB025929.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025929/BDB025929.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025929/BDB025929.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM553267 Kd 2.01 nM Very high DOI: 10.7270/Q27W6GD6 1