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BDBM50245000

E3L049619
Internal ID: BDB049619
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB049619/BDB049619.sdf
Basic Properties
Compound ID
E3L049619
Internal ID
BDB049619
Molecular formula
C22H24ClN3O3
Molecular weight
413.905000
Exact mass
413.150619
XLogP
4.5064
TPSA
78.4500
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
29 / 4
Activity summary
Kd unknown 60.00000000 nM
2 activity record(s) imported
InChIKey
AWPYWZMMJZGPOX-NRFANRHFSA-N
SMILES
O=C(O)c1ccnc2cc([C@@H](OCCN3CCCCC3)c3ccccc3Cl)[nH]c12
Aliases
BDBM50245000 (preferred) 2-{(S)-(2-chlorophenyl)[2-(piperidin-1-yl)ethoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid (source_name) BDBM50245000 (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:BDBM50245000 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50245000 Open - 10.1021/acs.jmedchem.8b00261 PMID: 29537847
PubChem CID132472258 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccnc2cc([C@@H](OCCN3CCCCC3)c3ccccc3Cl)[nH]c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049619/BDB049619.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049619/BDB049619.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049619/BDB049619.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049619/BDB049619.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049619/BDB049619.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50245000 IC50 590 nM Moderate DOI: 10.1021/acs.jmedchem.8b00261
PMID: 29537847 		1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50245000 Kd 60 nM High DOI: 10.1021/acs.jmedchem.8b00261
PMID: 29537847 		1