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BDBM553014

E3L025678
Internal ID: BDB025678
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB025678/BDB025678.sdf
Basic Properties
Compound ID
E3L025678
Internal ID
BDB025678
Molecular formula
C28H34FN7O4
Molecular weight
551.623000
Exact mass
551.265631
XLogP
2.5973
TPSA
115.9200
HBA / HBD
9 / 2
Rotatable bonds
6
Heavy atoms / rings
40 / 5
Activity summary
Kd unknown 57.00000000 nM
1 activity record(s) imported
InChIKey
BEJAVWVXDWQOOD-HDICACEKSA-N
SMILES
COc1cc(=O)[nH]cc1C(=O)Nc1cc(-c2cnc(N3CCOCC3)nc2)c(F)cc1N1C[C@@H](C)N(C)[C@@H](C)C1
Aliases
BDBM553014 (preferred) N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-methoxy-6-oxo-1H-pyridine-3-carboxamide (source_name) BDBM553014 (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:BDBM553014 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553014 Open - 10.7270/Q27W6GD6
PubChem CID138542116 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(=O)[nH]cc1C(=O)Nc1cc(-c2cnc(N3CCOCC3)nc2)c(F)cc1N1C[C@@H](C)N(C)[C@@H](C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025678/BDB025678.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025678/BDB025678.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025678/BDB025678.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025678/BDB025678.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025678/BDB025678.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM553014 Kd 57 nM High DOI: 10.7270/Q27W6GD6 1