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BDBM50465571

E3L057237
Internal ID: BDB057237
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB057237/BDB057237.sdf
Basic Properties
Compound ID
E3L057237
Internal ID
BDB057237
Molecular formula
C21H21N3O
Molecular weight
331.419000
Exact mass
331.168462
XLogP
3.3552
TPSA
46.9200
HBA / HBD
2 / 1
Rotatable bonds
5
Heavy atoms / rings
25 / 4
Activity summary
Ki unknown 17600.00000000 nM
1 activity record(s) imported
InChIKey
GKIAAVNOBCFHHP-UHFFFAOYSA-N
SMILES
O=C(Cc1ccccc1)NCc1cccc(-c2cn3c(n2)CCC3)c1
Aliases
BDBM50465571 (preferred) N-[[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]-2-phenylacetamide (source_name) BDBM50465571 (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:BDBM50465571 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50465571 Open - 10.1021/acs.jmedchem.8b00375 PMID: 29889518
PubChem CID134369558 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Cc1ccccc1)NCc1cccc(-c2cn3c(n2)CCC3)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057237/BDB057237.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057237/BDB057237.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057237/BDB057237.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057237/BDB057237.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057237/BDB057237.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50465571 Ki 17600 nM Low DOI: 10.1021/acs.jmedchem.8b00375
PMID: 29889518 		1