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BDBM50574679

E3L061146
Internal ID: BDB061146
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB061146/BDB061146.sdf
Basic Properties
Compound ID
E3L061146
Internal ID
BDB061146
Molecular formula
C31H35ClFN5O3
Molecular weight
580.104000
Exact mass
579.241246
XLogP
5.4059
TPSA
99.9300
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 6.50000000 nM
1 activity record(s) imported
InChIKey
ISZJFLIDMRJLNB-UHFFFAOYSA-N
SMILES
Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)C4CCOCC4)cc3)ccc2N2CCN(C)CC2)c1Cl
Aliases
BDBM50574679 (preferred) N-[4-[3-[(5-amino-2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]phenyl]oxane-4-carboxamide (source_name) BDBM50574679 (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:BDBM50574679 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50574679 Open - 10.1016/j.ejmech.2021.113677 PMID: 34225179
PubChem CID164609003 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)C4CCOCC4)cc3)ccc2N2CCN(C)CC2)c1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061146/BDB061146.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061146/BDB061146.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061146/BDB061146.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061146/BDB061146.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061146/BDB061146.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50574679 IC50 6.5 nM Very high DOI: 10.1016/j.ejmech.2021.113677
PMID: 34225179 		1