< Back to small molecule database

BDBM50496585

E3L057794
Internal ID: BDB057794
Activity data available Local docking-ready structure
Dock with P29375 Dock with Q96T88 Dock with Q9BUL5
Structure
/e3_file/ligand_db/generated/BDB057794/BDB057794.sdf
Basic Properties
Compound ID
E3L057794
Internal ID
BDB057794
Molecular formula
C21H31N3O
Molecular weight
341.499000
Exact mass
341.246713
XLogP
2.5685
TPSA
26.7900
HBA / HBD
4 / 0
Rotatable bonds
5
Heavy atoms / rings
25 / 4
Activity summary
IC50 > 30000.00000000 nM
3 activity record(s) imported
InChIKey
XPRMMXSSYNEQNJ-UHFFFAOYSA-N
SMILES
O=C1CCN(CCc2ccc(N3CCC(N4CCCC4)CC3)cc2)C1
Aliases
BDBM50496585 (preferred) 1-[2-[4-(4-Pyrrolidin-1-ylpiperidin-1-yl)phenyl]ethyl]pyrrolidin-3-one (source_name) BDBM50496585 (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:BDBM50496585 medium
; target=Lysine-specific demethylase 5A
Q96T88 UHRF1;ICBP90;NP95;RNF106
E3 ubiquitin-protein ligase UHRF1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50496585 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:BDBM50496585 medium
; target=PHD finger protein 23
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50496585 Open - 10.1039/c3md00197k PMID: 24466405
PubChem CID76336636 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCN(CCc2ccc(N3CCC(N4CCCC4)CC3)cc2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057794/BDB057794.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057794/BDB057794.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057794/BDB057794.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057794/BDB057794.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057794/BDB057794.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase UHRF1
Q96T88
E3 ligase component 		BindingDB:BDBM50496585 IC50 >30000 nM Low DOI: 10.1039/c3md00197k
PMID: 24466405 		1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50496585 IC50 >30000 nM Low DOI: 10.1039/c3md00197k
PMID: 24466405 		1
PHD finger protein 23
Q9BUL5
E3 ligase component 		BindingDB:BDBM50496585 IC50 >30000 nM Low DOI: 10.1039/c3md00197k
PMID: 24466405 		1