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BDBM50195365

E3L048166
Internal ID: BDB048166
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB048166/BDB048166.sdf
Basic Properties
Compound ID
E3L048166
Internal ID
BDB048166
Molecular formula
C22H27FN4O3
Molecular weight
414.481000
Exact mass
414.206719
XLogP
2.9772
TPSA
87.9000
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
30 / 3
Activity summary
IC50 > 20.00000000 nM
1 activity record(s) imported
InChIKey
PJLBFBFTPCCHAI-UHFFFAOYSA-N
SMILES
CC(C)OC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2ccc(F)c(N)c2)c1
Aliases
BDBM50195365 (preferred) Propan-2-yl 3-[(3-amino-4-fluorobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate (source_name) BDBM50195365 (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:BDBM50195365 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50195365 Open - 10.1016/j.bmc.2016.09.073 PMID: 27720555
PubChem CID134145666 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)OC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2ccc(F)c(N)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048166/BDB048166.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048166/BDB048166.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048166/BDB048166.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048166/BDB048166.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048166/BDB048166.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50195365 IC50 >20 nM Uncertain DOI: 10.1016/j.bmc.2016.09.073
PMID: 27720555 		1