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BDBM50627141

E3L063815
Internal ID: BDB063815
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q66K64
Structure
/e3_file/ligand_db/generated/BDB063815/BDB063815.sdf
Basic Properties
Compound ID
E3L063815
Internal ID
BDB063815
Molecular formula
C21H22N2
Molecular weight
302.421000
Exact mass
302.178299
XLogP
4.3722
TPSA
15.6000
HBA / HBD
2 / 0
Rotatable bonds
3
Heavy atoms / rings
23 / 4
Activity summary
Kd unknown 21000.00000000 nM
2 activity record(s) imported
InChIKey
NQILQDMMFJDZNW-UHFFFAOYSA-N
SMILES
CC(C)(Cc1ccccc1)C1=Cc2ccccc2C2=NCCN12
Aliases
BDBM50627141 (preferred) 5-(2-Methyl-1-phenylpropan-2-yl)-2,3-dihydroimidazo[2,1-a]isoquinoline (source_name) BDBM50627141 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O75530 EED
Polycomb protein EED		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50627141 medium
; target=Polycomb protein EED
Q66K64 DCAF15;C19orf72
DDB1- and CUL4-associated factor 15		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50627141 medium
; target=DDB1- and CUL4-associated factor 15
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50627141 Open - 10.1021/acsmedchemlett.3c00104 PMID: 37465299
PubChem CID172445163 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(Cc1ccccc1)C1=Cc2ccccc2C2=NCCN12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063815/BDB063815.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063815/BDB063815.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063815/BDB063815.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063815/BDB063815.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063815/BDB063815.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DDB1- and CUL4-associated factor 15
Q66K64
E3 ligase component 		BindingDB:BDBM50627141 Kd 40000 nM Low DOI: 10.1021/acsmedchemlett.3c00104
PMID: 37465299 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50627141 Kd 21000 nM Low DOI: 10.1021/acsmedchemlett.3c00104
PMID: 37465299 		1