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BDBM50195429

E3L048174
Internal ID: BDB048174
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB048174/BDB048174.sdf
Basic Properties
Compound ID
E3L048174
Internal ID
BDB048174
Molecular formula
C25H31FN4O3
Molecular weight
454.546000
Exact mass
454.238019
XLogP
3.9015
TPSA
87.9000
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
33 / 4
Activity summary
IC50 > 20.00000000 nM
1 activity record(s) imported
InChIKey
AVKUOEOZJRYWPN-UHFFFAOYSA-N
SMILES
CN1CCN(c2ccc(C(=O)OC3CCCCC3)cc2NC(=O)c2ccc(F)c(N)c2)CC1
Aliases
BDBM50195429 (preferred) Cyclohexyl 3-[(3-amino-4-fluorobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate (source_name) BDBM50195429 (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:BDBM50195429 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50195429 Open - 10.1016/j.bmc.2016.09.073 PMID: 27720555
PubChem CID134144485 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2ccc(C(=O)OC3CCCCC3)cc2NC(=O)c2ccc(F)c(N)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048174/BDB048174.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048174/BDB048174.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048174/BDB048174.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048174/BDB048174.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048174/BDB048174.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50195429 IC50 >20 nM Uncertain DOI: 10.1016/j.bmc.2016.09.073
PMID: 27720555 		1