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DCAF1 binder 2

E3L063810
Internal ID: BDB063810
Activity data available Local docking-ready structure
Dock with Q66K64
Structure
/e3_file/ligand_db/generated/BDB063810/BDB063810.sdf
Basic Properties
Compound ID
E3L063810
Internal ID
BDB063810
Molecular formula
C25H32N6O
Molecular weight
432.572000
Exact mass
432.263760
XLogP
2.8407
TPSA
79.5400
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
32 / 5
Activity summary
Kd unknown 5600.00000000 nM
1 activity record(s) imported
InChIKey
XTLPTSDXAUSHCD-UHFFFAOYSA-N
SMILES
COc1ccc(C2(c3nc(NCCN)c4ccc(N5CCN(C)CC5)cc4n3)CC2)cc1
Aliases
BDBM50627135 (preferred) DCAF1 binder 2 (source_name) BDBM50627135 (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:BDBM50627135 medium
; target=DDB1- and CUL4-associated factor 15
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50627135 Open - 10.1021/acsmedchemlett.3c00104 PMID: 37465299
PubChem CID168301061 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C2(c3nc(NCCN)c4ccc(N5CCN(C)CC5)cc4n3)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063810/BDB063810.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063810/BDB063810.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063810/BDB063810.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063810/BDB063810.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063810/BDB063810.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DDB1- and CUL4-associated factor 15
Q66K64
E3 ligase component 		BindingDB:BDBM50627135 Kd 5600 nM Low DOI: 10.1021/acsmedchemlett.3c00104
PMID: 37465299 		1