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BDBM50627131

E3L063806
Internal ID: BDB063806
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q66K64
Structure
/e3_file/ligand_db/generated/BDB063806/BDB063806.sdf
Basic Properties
Compound ID
E3L063806
Internal ID
BDB063806
Molecular formula
C20H17ClN2
Molecular weight
320.823000
Exact mass
320.108026
XLogP
4.4885
TPSA
15.6000
HBA / HBD
2 / 0
Rotatable bonds
2
Heavy atoms / rings
23 / 5
Activity summary
Kd unknown 13000.00000000 nM
3 activity record(s) imported
InChIKey
CZAADBAXFDHOIO-UHFFFAOYSA-N
SMILES
Clc1ccc(C2(C3=Cc4ccccc4C4=NCCN34)CC2)cc1
Aliases
BDBM50627131 (preferred) 5-[1-(4-Chlorophenyl)cyclopropyl]-2,3-dihydroimidazo[2,1-a]isoquinoline (source_name) BDBM50627131 (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:BDBM50627131 medium
; target=Polycomb protein EED
Q66K64 DCAF15;C19orf72
DDB1- and CUL4-associated factor 15		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50627131 medium
; target=DDB1- and CUL4-associated factor 15
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50627131 Open - 10.1021/acsmedchemlett.3c00104 PMID: 37465299
PubChem CID172450222 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Clc1ccc(C2(C3=Cc4ccccc4C4=NCCN34)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063806/BDB063806.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063806/BDB063806.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063806/BDB063806.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063806/BDB063806.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063806/BDB063806.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DDB1- and CUL4-associated factor 15
Q66K64
E3 ligase component 		BindingDB:BDBM50627131 Kd 41000 nM Low DOI: 10.1021/acsmedchemlett.3c00104
PMID: 37465299 		1
DDB1- and CUL4-associated factor 15
Q66K64
E3 ligase component 		BindingDB:BDBM50627131 Kd 13000 nM Low DOI: 10.1021/acsmedchemlett.3c00104
PMID: 37465299 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50627131 Kd 25000 nM Low DOI: 10.1021/acsmedchemlett.3c00104
PMID: 37465299 		1