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BDBM50574750

E3L061147
Internal ID: BDB061147
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB061147/BDB061147.sdf
Basic Properties
Compound ID
E3L061147
Internal ID
BDB061147
Molecular formula
C28H31N3O5
Molecular weight
489.572000
Exact mass
489.226371
XLogP
4.8713
TPSA
93.1500
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
36 / 5
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
UMKHMAZNAYZVDJ-OSMGYRLQSA-N
SMILES
CC(C)(C)OC(=O)N[C@@H]1CCN(C(c2ccc(-c3ccncc3)cc2)c2cc3c(cc2O)OCO3)C1
Aliases
BDBM50574750 (preferred) tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(4-pyridin-4-ylphenyl)methyl]pyrrolidin-3-yl]carbamate (source_name) BDBM50574750 (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:BDBM50574750 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50574750 Open - 10.1016/j.ejmech.2021.113662 PMID: 34237635
PubChem CID164612176 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)N[C@@H]1CCN(C(c2ccc(-c3ccncc3)cc2)c2cc3c(cc2O)OCO3)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061147/BDB061147.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061147/BDB061147.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061147/BDB061147.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061147/BDB061147.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061147/BDB061147.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50574750 IC50 >100000 nM Low DOI: 10.1016/j.ejmech.2021.113662
PMID: 34237635 		1