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BDBM50184790

E3L047815
Internal ID: BDB047815
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB047815/BDB047815.sdf
Basic Properties
Compound ID
E3L047815
Internal ID
BDB047815
Molecular formula
C19H22ClFN4O
Molecular weight
376.863000
Exact mass
376.146617
XLogP
3.3738
TPSA
61.6000
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
26 / 3
Activity summary
IC50 > 20000.00000000 nM
1 activity record(s) imported
InChIKey
GRCZQAJZPPEKIZ-UHFFFAOYSA-N
SMILES
Cc1c(F)ccc(C(=O)Nc2cc(N)ccc2N2CCN(C)CC2)c1Cl
Aliases
BDBM50184790 (preferred) N-[5-amino-2-(4-methylpiperazin-1-yl)phenyl]-2-chloro-4-fluoro-3-methylbenzamide (source_name) BDBM50184790 (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:BDBM50184790 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50184790 Open - 10.1016/j.ejmech.2016.04.032 PMID: 27116709
PubChem CID127050095 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(F)ccc(C(=O)Nc2cc(N)ccc2N2CCN(C)CC2)c1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047815/BDB047815.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047815/BDB047815.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047815/BDB047815.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047815/BDB047815.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047815/BDB047815.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50184790 IC50 >20000 nM Low DOI: 10.1016/j.ejmech.2016.04.032
PMID: 27116709 		1