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BDBM50465599

E3L057265
Internal ID: BDB057265
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB057265/BDB057265.sdf
Basic Properties
Compound ID
E3L057265
Internal ID
BDB057265
Molecular formula
C21H19Cl2N3O
Molecular weight
400.309000
Exact mass
399.090518
XLogP
4.6620
TPSA
46.9200
HBA / HBD
2 / 1
Rotatable bonds
5
Heavy atoms / rings
27 / 4
Activity summary
Ki unknown 118.00000000 nM
1 activity record(s) imported
InChIKey
QOIRVBBMKNKETR-UHFFFAOYSA-N
SMILES
O=C(Cc1ccc(Cl)c(Cl)c1)NCc1cccc(-c2cn3c(n2)CCC3)c1
Aliases
BDBM50465599 (preferred) 2-(3,4-dichlorophenyl)-N-[[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]acetamide (source_name) BDBM50465599 (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:BDBM50465599 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50465599 Open - 10.1021/acs.jmedchem.8b00375 PMID: 29889518
PubChem CID134369623 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Cc1ccc(Cl)c(Cl)c1)NCc1cccc(-c2cn3c(n2)CCC3)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057265/BDB057265.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057265/BDB057265.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057265/BDB057265.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057265/BDB057265.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057265/BDB057265.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50465599 Ki 118 nM Moderate DOI: 10.1021/acs.jmedchem.8b00375
PMID: 29889518 		1