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BDBM50245005

E3L049624
Internal ID: BDB049624
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB049624/BDB049624.sdf
Basic Properties
Compound ID
E3L049624
Internal ID
BDB049624
Molecular formula
C22H22ClF2N3O3
Molecular weight
449.885000
Exact mass
449.131776
XLogP
4.7516
TPSA
78.4500
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
Kd unknown 210.00000000 nM
2 activity record(s) imported
InChIKey
QCUMGQXPGZQHID-UHFFFAOYSA-N
SMILES
O=C(O)c1ccnc2cc(C(OCCN3CCC(F)(F)CC3)c3ccccc3Cl)[nH]c12
Aliases
BDBM50245005 (preferred) 2-[(2-chlorophenyl)-[2-(4,4-difluoropiperidin-1-yl)ethoxy]methyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid (source_name) BDBM50245005 (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:BDBM50245005 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50245005 Open - 10.1021/acs.jmedchem.8b00261 PMID: 29537847
PubChem CID137640082 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccnc2cc(C(OCCN3CCC(F)(F)CC3)c3ccccc3Cl)[nH]c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049624/BDB049624.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049624/BDB049624.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049624/BDB049624.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049624/BDB049624.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049624/BDB049624.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50245005 IC50 4500 nM Low DOI: 10.1021/acs.jmedchem.8b00261
PMID: 29537847 		1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50245005 Kd 210 nM Moderate DOI: 10.1021/acs.jmedchem.8b00261
PMID: 29537847 		1