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BDBM525610

E3L022513
Internal ID: BDB022513
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB022513/BDB022513.sdf
Basic Properties
Compound ID
E3L022513
Internal ID
BDB022513
Molecular formula
C30H33F4N5O3
Molecular weight
587.618000
Exact mass
587.251953
XLogP
4.4246
TPSA
80.9100
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
42 / 5
Activity summary
Kd unknown 4000.00000000 nM
2 activity record(s) imported
InChIKey
VRIPOKILOHMLOS-IBGZPJMESA-N
SMILES
C[C@H]1CN(C)CCN1c1ccc(-c2cc(CN3CCOCC3)ccc2F)cc1NC(=O)c1c[nH]c(=O)cc1C(F)(F)F
Aliases
BDBM525610 (preferred) N-[2-[(2S)-2,4-dimethylpiperazin-1-yl]-5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (source_name) BDBM525610 (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:BDBM525610 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM525610 Open - 10.7270/Q2C53Q0K
PubChem CID138558067 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1CN(C)CCN1c1ccc(-c2cc(CN3CCOCC3)ccc2F)cc1NC(=O)c1c[nH]c(=O)cc1C(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022513/BDB022513.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022513/BDB022513.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022513/BDB022513.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022513/BDB022513.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022513/BDB022513.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM525610 Kd 4000 nM Low DOI: 10.7270/Q2C53Q0K 2 source records