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BDBM50465597

E3L057263
Internal ID: BDB057263
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB057263/BDB057263.sdf
Basic Properties
Compound ID
E3L057263
Internal ID
BDB057263
Molecular formula
C15H17N3
Molecular weight
239.322000
Exact mass
239.142248
XLogP
2.4886
TPSA
21.0600
HBA / HBD
2 / 0
Rotatable bonds
1
Heavy atoms / rings
18 / 4
Activity summary
Ki unknown 85200.00000000 nM
1 activity record(s) imported
InChIKey
GANOSYHSDIPGSR-UHFFFAOYSA-N
SMILES
CN1CCc2cc(-c3cn4c(n3)CCC4)ccc21
Aliases
BDBM50465597 (preferred) 6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-1-methylindoline (source_name) BDBM50465597 (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:BDBM50465597 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50465597 Open - 10.1021/acs.jmedchem.8b00375 PMID: 29889518
PubChem CID137349384 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCc2cc(-c3cn4c(n3)CCC4)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057263/BDB057263.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057263/BDB057263.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057263/BDB057263.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057263/BDB057263.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057263/BDB057263.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50465597 Ki 85200 nM Low DOI: 10.1021/acs.jmedchem.8b00375
PMID: 29889518 		1