< Back to small molecule database

BDBM50627134

E3L063809
Internal ID: BDB063809
Activity data available Local docking-ready structure
Dock with Q66K64
Structure
/e3_file/ligand_db/generated/BDB063809/BDB063809.sdf
Basic Properties
Compound ID
E3L063809
Internal ID
BDB063809
Molecular formula
C20H22N4O
Molecular weight
334.423000
Exact mass
334.179361
XLogP
3.0889
TPSA
73.0600
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
25 / 4
Activity summary
Kd unknown 26700.00000000 nM
1 activity record(s) imported
InChIKey
MCAOYOVDOFYSLA-UHFFFAOYSA-N
SMILES
COc1ccc(C2(c3nc(NCCN)c4ccccc4n3)CC2)cc1
Aliases
BDBM50627134 (preferred) N'-[2-[1-(4-methoxyphenyl)cyclopropyl]quinazolin-4-yl]ethane-1,2-diamine (source_name) BDBM50627134 (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:BDBM50627134 medium
; target=DDB1- and CUL4-associated factor 15
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50627134 Open - 10.1021/acsmedchemlett.3c00104 PMID: 37465299
PubChem CID172459016 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C2(c3nc(NCCN)c4ccccc4n3)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063809/BDB063809.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063809/BDB063809.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063809/BDB063809.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063809/BDB063809.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063809/BDB063809.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DDB1- and CUL4-associated factor 15
Q66K64
E3 ligase component 		BindingDB:BDBM50627134 Kd 26700 nM Low DOI: 10.1021/acsmedchemlett.3c00104
PMID: 37465299 		1