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BDBM50195370

E3L048171
Internal ID: BDB048171
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB048171/BDB048171.sdf
Basic Properties
Compound ID
E3L048171
Internal ID
BDB048171
Molecular formula
C20H21ClFN3O3
Molecular weight
405.857000
Exact mass
405.125547
XLogP
3.4898
TPSA
72.8800
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
28 / 3
Activity summary
IC50 > 20.00000000 nM
1 activity record(s) imported
InChIKey
AYROZPQFRORZAA-UHFFFAOYSA-N
SMILES
Cc1c(F)ccc(C(=O)Nc2cc(C(=O)O)ccc2N2CCN(C)CC2)c1Cl
Aliases
BDBM50195370 (preferred) 3-[(2-Chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid (source_name) BDBM50195370 (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:BDBM50195370 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50195370 Open - 10.1016/j.bmc.2016.09.073 PMID: 27720555
PubChem CID134149266 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(F)ccc(C(=O)Nc2cc(C(=O)O)ccc2N2CCN(C)CC2)c1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048171/BDB048171.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048171/BDB048171.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048171/BDB048171.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048171/BDB048171.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048171/BDB048171.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50195370 IC50 >20 nM Uncertain DOI: 10.1016/j.bmc.2016.09.073
PMID: 27720555 		1