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BDBM50035558

E3L044687
Internal ID: BDB044687
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q66K64
Structure
/e3_file/ligand_db/generated/BDB044687/BDB044687.sdf
Basic Properties
Compound ID
E3L044687
Internal ID
BDB044687
Molecular formula
C17H13FN2
Molecular weight
264.303000
Exact mass
264.106277
XLogP
3.3996
TPSA
15.6000
HBA / HBD
2 / 0
Rotatable bonds
1
Heavy atoms / rings
20 / 4
Activity summary
IC50 unknown 6040.00000000 nM
4 activity record(s) imported
InChIKey
CRASKXTVWBAFRS-UHFFFAOYSA-N
SMILES
Fc1ccccc1C1=Cc2ccccc2C2=NCCN12
Aliases
BDBM50035558 (preferred) 5-(2-Fluoro-phenyl)-2,3-dihydro-imidazo[2,1-a]isoquinoline (source_name) BDBM50035558 (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:BDBM50035558 medium
; target=Polycomb protein EED
Q66K64 DCAF15;C19orf72
DDB1- and CUL4-associated factor 15		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50035558 medium
; target=DDB1- and CUL4-associated factor 15
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50035558 Open - 10.1021/acs.jmedchem.6b01576; 10.1021/acsmedchemlett.3c00104 PMID: 28092155; 37465299
PubChem CID10015659 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Fc1ccccc1C1=Cc2ccccc2C2=NCCN12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044687/BDB044687.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044687/BDB044687.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044687/BDB044687.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044687/BDB044687.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044687/BDB044687.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DDB1- and CUL4-associated factor 15
Q66K64
E3 ligase component 		BindingDB:BDBM50035558 Kd >100000 nM Low DOI: 10.1021/acsmedchemlett.3c00104
PMID: 37465299 		1
DDB1- and CUL4-associated factor 15
Q66K64
E3 ligase component 		BindingDB:BDBM50035558 Kd >500000 nM Low DOI: 10.1021/acsmedchemlett.3c00104
PMID: 37465299 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50035558 IC50 6040 nM Low DOI: 10.1021/acs.jmedchem.6b01576
PMID: 28092155 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50035558 Kd 13500 nM Low DOI: 10.1021/acsmedchemlett.3c00104
PMID: 37465299 		1