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BDBM553521

E3L026181
Internal ID: BDB026181
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB026181/BDB026181.sdf
Basic Properties
Compound ID
E3L026181
Internal ID
BDB026181
Molecular formula
C28H29F4N5O3
Molecular weight
559.564000
Exact mass
559.220653
XLogP
4.3984
TPSA
97.5400
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
40 / 4
Activity summary
Kd unknown 1.86000000 nM
1 activity record(s) imported
InChIKey
HJHHREHZGGOJQD-GASCZTMLSA-N
SMILES
CNC(=O)c1cc(-c2cc(NC(=O)c3c[nH]c(=O)cc3C(F)F)c(N3C[C@@H](C)N(C)[C@@H](C)C3)cc2F)ccc1F
Aliases
BDBM553521 (preferred) 4-(difluoromethyl)-N-[4-fluoro-5-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-1H-pyridine-3-carboxamide (source_name) BDBM553521 (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:BDBM553521 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553521 Open - 10.7270/Q27W6GD6
PubChem CID137377187 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1cc(-c2cc(NC(=O)c3c[nH]c(=O)cc3C(F)F)c(N3C[C@@H](C)N(C)[C@@H](C)C3)cc2F)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026181/BDB026181.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026181/BDB026181.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026181/BDB026181.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026181/BDB026181.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026181/BDB026181.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM553521 Kd 1.86 nM Very high DOI: 10.7270/Q27W6GD6 1