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1-(1-Adamantylacetyl)pyrrolidine

E3L064177
Internal ID: BDB064177
Activity data available Local docking-ready structure
Dock with Q12830
Structure
/e3_file/ligand_db/generated/BDB064177/BDB064177.sdf
Basic Properties
Compound ID
E3L064177
Internal ID
BDB064177
Molecular formula
C16H25NO
Molecular weight
247.382000
Exact mass
247.193614
XLogP
3.2153
TPSA
20.3100
HBA / HBD
1 / 0
Rotatable bonds
2
Heavy atoms / rings
18 / 5
Activity summary
IC50 unknown 500000.00000000 nM
1 activity record(s) imported
InChIKey
PCDBBNAUNRHBLR-UHFFFAOYSA-N
SMILES
O=C(CC12CC3CC(CC(C3)C1)C2)N1CCCC1
Aliases
BDBM50629490 (preferred) 1-(1-Adamantylacetyl)pyrrolidine (source_name) BDBM50629490 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q12830 BPTF;FAC1;FALZ
Nucleosome-remodeling factor subunit BPTF		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50629490 medium
; target=Nucleosome-remodeling factor subunit BPTF
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50629490 Open - 10.1021/acsmedchemlett.3c00343 PMID: 37849548
PubChem CID2835983 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CC12CC3CC(CC(C3)C1)C2)N1CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064177/BDB064177.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064177/BDB064177.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064177/BDB064177.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064177/BDB064177.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064177/BDB064177.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Nucleosome-remodeling factor subunit BPTF
Q12830
E3 ligase component 		BindingDB:BDBM50629490 IC50 500000 nM Low DOI: 10.1021/acsmedchemlett.3c00343
PMID: 37849548 		1