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BDBM50245001

E3L049620
Internal ID: BDB049620
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB049620/BDB049620.sdf
Basic Properties
Compound ID
E3L049620
Internal ID
BDB049620
Molecular formula
C22H21ClF2N2O3
Molecular weight
434.870000
Exact mass
434.120877
XLogP
5.8460
TPSA
75.2100
HBA / HBD
3 / 2
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
Kd unknown 470.00000000 nM
2 activity record(s) imported
InChIKey
OZTBUBVWGCXOMR-UHFFFAOYSA-N
SMILES
O=C(O)c1ccnc2cc(C(OCC3CCC(F)(F)CC3)c3ccccc3Cl)[nH]c12
Aliases
BDBM50245001 (preferred) 2-[(2-chlorophenyl)-[(4,4-difluorocyclohexyl)methoxy]methyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid (source_name) BDBM50245001 (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:BDBM50245001 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50245001 Open - 10.1021/acs.jmedchem.8b00261 PMID: 29537847
PubChem CID133053881 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccnc2cc(C(OCC3CCC(F)(F)CC3)c3ccccc3Cl)[nH]c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049620/BDB049620.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049620/BDB049620.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049620/BDB049620.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049620/BDB049620.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049620/BDB049620.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50245001 IC50 22000 nM Low DOI: 10.1021/acs.jmedchem.8b00261
PMID: 29537847 		1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50245001 Kd 470 nM Moderate DOI: 10.1021/acs.jmedchem.8b00261
PMID: 29537847 		1