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BDBM50496582

E3L057791
Internal ID: BDB057791
Activity data available Local docking-ready structure
Dock with P29375 Dock with Q96T88 Dock with Q9BUL5
Structure
/e3_file/ligand_db/generated/BDB057791/BDB057791.sdf
Basic Properties
Compound ID
E3L057791
Internal ID
BDB057791
Molecular formula
C23H35N3O2
Molecular weight
385.552000
Exact mass
385.272927
XLogP
2.7425
TPSA
28.1800
HBA / HBD
5 / 0
Rotatable bonds
5
Heavy atoms / rings
28 / 5
Activity summary
IC50 > 30000.00000000 nM
3 activity record(s) imported
InChIKey
JCEJVDIGZOTIPS-UHFFFAOYSA-N
SMILES
c1cc(N2CCC(N3CCCC3)CC2)ccc1CCN1CCC2(C1)OCCO2
Aliases
BDBM50496582 (preferred) 7-[2-[4-(4-Pyrrolidin-1-ylpiperidin-1-yl)phenyl]ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane (source_name) BDBM50496582 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P29375 KDM5A;JARID1A;RBBP2;RBP2
Lysine-specific demethylase 5A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50496582 medium
; target=Lysine-specific demethylase 5A
Q96T88 UHRF1;ICBP90;NP95;RNF106
E3 ubiquitin-protein ligase UHRF1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50496582 medium
; target=E3 ubiquitin-protein ligase UHRF1
Q9BUL5 PHF23
PHD finger protein 23 (PDH-containing protein JUNE-1)		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50496582 medium
; target=PHD finger protein 23
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50496582 Open - 10.1039/c3md00197k PMID: 24466405
PubChem CID76314887 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1cc(N2CCC(N3CCCC3)CC2)ccc1CCN1CCC2(C1)OCCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057791/BDB057791.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057791/BDB057791.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057791/BDB057791.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057791/BDB057791.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057791/BDB057791.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase UHRF1
Q96T88
E3 ligase component 		BindingDB:BDBM50496582 IC50 >30000 nM Low DOI: 10.1039/c3md00197k
PMID: 24466405 		1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50496582 IC50 >30000 nM Low DOI: 10.1039/c3md00197k
PMID: 24466405 		1
PHD finger protein 23
Q9BUL5
E3 ligase component 		BindingDB:BDBM50496582 IC50 >30000 nM Low DOI: 10.1039/c3md00197k
PMID: 24466405 		1