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BDBM50627133

E3L063808
Internal ID: BDB063808
Activity data available Local docking-ready structure
Dock with Q66K64
Structure
/e3_file/ligand_db/generated/BDB063808/BDB063808.sdf
Basic Properties
Compound ID
E3L063808
Internal ID
BDB063808
Molecular formula
C26H30N4O
Molecular weight
414.553000
Exact mass
414.241962
XLogP
3.5955
TPSA
31.3100
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
31 / 6
Activity summary
Kd unknown 11400.00000000 nM
1 activity record(s) imported
InChIKey
PAHRGUYMKQCNRV-UHFFFAOYSA-N
SMILES
COc1ccc(C2(C3=Cc4cc(N5CCN(C)CC5)ccc4C4=NCCN34)CC2)cc1
Aliases
BDBM50627133 (preferred) 5-[1-(4-Methoxyphenyl)cyclopropyl]-8-(4-methylpiperazin-1-yl)-2,3-dihydroimidazo[2,1-a]isoquinoline (source_name) BDBM50627133 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q66K64 DCAF15;C19orf72
DDB1- and CUL4-associated factor 15		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50627133 medium
; target=DDB1- and CUL4-associated factor 15
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50627133 Open - 10.1021/acsmedchemlett.3c00104 PMID: 37465299
PubChem CID168719766 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C2(C3=Cc4cc(N5CCN(C)CC5)ccc4C4=NCCN34)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063808/BDB063808.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063808/BDB063808.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063808/BDB063808.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063808/BDB063808.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063808/BDB063808.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DDB1- and CUL4-associated factor 15
Q66K64
E3 ligase component 		BindingDB:BDBM50627133 Kd 11400 nM Low DOI: 10.1021/acsmedchemlett.3c00104
PMID: 37465299 		1