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BDBM50245003

E3L049622
Internal ID: BDB049622
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB049622/BDB049622.sdf
Basic Properties
Compound ID
E3L049622
Internal ID
BDB049622
Molecular formula
C23H26ClN3O3
Molecular weight
427.932000
Exact mass
427.166269
XLogP
4.8965
TPSA
78.4500
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
30 / 4
Activity summary
Kd unknown 250.00000000 nM
2 activity record(s) imported
InChIKey
MNARMTUGWVPRGA-UHFFFAOYSA-N
SMILES
O=C(O)c1ccnc2cc(C(OCCCN3CCCCC3)c3ccccc3Cl)[nH]c12
Aliases
BDBM50245003 (preferred) 2-[(2-chlorophenyl)-(3-piperidin-1-ylpropoxy)methyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid (source_name) BDBM50245003 (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:BDBM50245003 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50245003 Open - 10.1021/acs.jmedchem.8b00261 PMID: 29537847
PubChem CID137632245 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccnc2cc(C(OCCCN3CCCCC3)c3ccccc3Cl)[nH]c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049622/BDB049622.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049622/BDB049622.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049622/BDB049622.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049622/BDB049622.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049622/BDB049622.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50245003 IC50 430 nM Moderate DOI: 10.1021/acs.jmedchem.8b00261
PMID: 29537847 		1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50245003 Kd 250 nM Moderate DOI: 10.1021/acs.jmedchem.8b00261
PMID: 29537847 		1