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BDBM553373

E3L026034
Internal ID: BDB026034
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB026034/BDB026034.sdf
Basic Properties
Compound ID
E3L026034
Internal ID
BDB026034
Molecular formula
C29H31F4N5O3
Molecular weight
573.591000
Exact mass
573.236303
XLogP
4.4869
TPSA
80.9100
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
41 / 5
Activity summary
Kd unknown 1.01000000 nM
1 activity record(s) imported
InChIKey
VPNIKBUGBQZCMO-KRWDZBQOSA-N
SMILES
C[C@H]1CN(c2cc(F)c(-c3ccc(N4CCOCC4)c(F)c3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)F)CCN1C
Aliases
BDBM553373 (preferred) 4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(3-fluoro-4-morpholin-4-ylphenyl)phenyl]-6-oxo-1H-pyridine-3-carboxamide (source_name) BDBM553373 (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:BDBM553373 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553373 Open - 10.7270/Q27W6GD6
PubChem CID138542273 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)c(F)c3)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/BDB026034/BDB026034.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026034/BDB026034.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026034/BDB026034.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026034/BDB026034.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026034/BDB026034.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM553373 Kd 1.01 nM Very high DOI: 10.7270/Q27W6GD6 1