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BDBM50195367

E3L048168
Internal ID: BDB048168
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB048168/BDB048168.sdf
Basic Properties
Compound ID
E3L048168
Internal ID
BDB048168
Molecular formula
C26H24ClFN4O5
Molecular weight
526.952000
Exact mass
526.141926
XLogP
4.9190
TPSA
105.0200
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 812.00000000 nM
1 activity record(s) imported
InChIKey
PWJBUQPIXZCODS-UHFFFAOYSA-N
SMILES
Cc1c(F)c([N+](=O)[O-])cc(C(=O)Nc2cc(C(=O)Oc3ccccc3)ccc2N2CCN(C)CC2)c1Cl
Aliases
BDBM50195367 (preferred) Phenyl 3-[(2-chloro-4-fluoro-3-methyl-5-nitrobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate (source_name) BDBM50195367 (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:BDBM50195367 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50195367 Open - 10.1016/j.bmc.2016.09.073 PMID: 27720555
PubChem CID134157644 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(F)c([N+](=O)[O-])cc(C(=O)Nc2cc(C(=O)Oc3ccccc3)ccc2N2CCN(C)CC2)c1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048168/BDB048168.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048168/BDB048168.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048168/BDB048168.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048168/BDB048168.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048168/BDB048168.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50195367 IC50 812 nM Moderate DOI: 10.1016/j.bmc.2016.09.073
PMID: 27720555 		1