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BDBM50609272

E3L063016
Internal ID: BDB063016
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB063016/BDB063016.sdf
Basic Properties
Compound ID
E3L063016
Internal ID
BDB063016
Molecular formula
C13H11FN2O2
Molecular weight
246.241000
Exact mass
246.080456
XLogP
2.5310
TPSA
62.2200
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
18 / 2
Activity summary
IC50 unknown 100.00000000 nM
1 activity record(s) imported
InChIKey
YFUUKCJIHIACCK-UHFFFAOYSA-N
SMILES
O=C(O)c1ccnc(NCc2cccc(F)c2)c1
Aliases
BDBM50609272 (preferred) 2-[(3-Fluorophenyl)methylamino]pyridine-4-carboxylic acid (source_name) BDBM50609272 (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:BDBM50609272 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50609272 Open - 10.7270/Q2N01BRW PMID: 34555614
PubChem CID28970945 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccnc(NCc2cccc(F)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063016/BDB063016.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063016/BDB063016.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063016/BDB063016.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063016/BDB063016.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063016/BDB063016.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50609272 IC50 100 nM High DOI: 10.7270/Q2N01BRW
PMID: 34555614 		1