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BDBM50465555

E3L057221
Internal ID: BDB057221
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB057221/BDB057221.sdf
Basic Properties
Compound ID
E3L057221
Internal ID
BDB057221
Molecular formula
C25H27N3O2
Molecular weight
401.510000
Exact mass
401.210327
XLogP
4.1595
TPSA
56.1500
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
30 / 5
Activity summary
Ki unknown 4.90000000 nM
3 activity record(s) imported
InChIKey
WHKWYCMXCHKNSQ-OAQYLSRUSA-N
SMILES
COc1cc(CC(=O)N[C@@H]2CCc3ccc(-c4cn5c(n4)CCC5)cc32)ccc1C
Aliases
BDBM50465555 (preferred) N-[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-2-(3-methoxy-4-methylphenyl)acetamide (source_name) BDBM50465555 (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:BDBM50465555 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50465555 Open - 10.1021/acs.jmedchem.8b00375 PMID: 29889518
PubChem CID145993387 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(CC(=O)N[C@@H]2CCc3ccc(-c4cn5c(n4)CCC5)cc32)ccc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057221/BDB057221.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057221/BDB057221.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057221/BDB057221.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057221/BDB057221.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057221/BDB057221.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50465555 IC50 12000 nM Low DOI: 10.1021/acs.jmedchem.8b00375
PMID: 29889518 		1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50465555 Ki 8.4 nM Very high DOI: 10.1021/acs.jmedchem.8b00375
PMID: 29889518 		1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50465555 Ki 4.9 nM Very high DOI: 10.1021/acs.jmedchem.8b00375
PMID: 29889518 		1