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BDBM525591

E3L022494
Internal ID: BDB022494
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB022494/BDB022494.sdf
Basic Properties
Compound ID
E3L022494
Internal ID
BDB022494
Molecular formula
C27H31FN6O3
Molecular weight
506.582000
Exact mass
506.244167
XLogP
2.4123
TPSA
93.8000
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
37 / 5
Activity summary
Kd unknown 1600.00000000 nM
1 activity record(s) imported
InChIKey
XSDWUEUWCFEPKR-UHFFFAOYSA-N
SMILES
CN1CCN(c2ccc(-c3cc(CN4CCOCC4)ccc3F)cc2NC(=O)c2ccc(=O)[nH]n2)CC1
Aliases
BDBM525591 (preferred) N-[5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-1H-pyridazine-3-carboxamide (source_name) BDBM525591 (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:BDBM525591 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM525591 Open - 10.7270/Q2C53Q0K
PubChem CID138558060 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2ccc(-c3cc(CN4CCOCC4)ccc3F)cc2NC(=O)c2ccc(=O)[nH]n2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022494/BDB022494.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022494/BDB022494.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022494/BDB022494.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022494/BDB022494.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022494/BDB022494.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM525591 Kd 1600 nM Low DOI: 10.7270/Q2C53Q0K 1