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BDBM50152119

E3L046884
Internal ID: BDB046884
Activity data available Local docking-ready structure
Dock with P41229
Structure
/e3_file/ligand_db/generated/BDB046884/BDB046884.sdf
Basic Properties
Compound ID
E3L046884
Internal ID
BDB046884
Molecular formula
C12H12N2O3
Molecular weight
232.239000
Exact mass
232.084792
XLogP
1.6626
TPSA
75.3600
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
17 / 2
Activity summary
IC50 unknown 30.00000000 nM
1 activity record(s) imported
InChIKey
WAXTXDDUSDCZNA-UHFFFAOYSA-N
SMILES
O=C(O)c1ccnc(CNCc2ccco2)c1
Aliases
BDBM50152119 (preferred) 2-[(Furan-2-Ylmethylamino)methyl]pyridine-4-Carboxylic Acid (source_name) BDBM50152119 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P41229 KDM5C;DXS1272E;JARID1C;SMCX;XE169
Lysine-specific demethylase 5C		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50152119 medium
; target=Lysine-specific demethylase 5C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50152119 Open - 10.1021/acs.jmedchem.5b01635 PMID: 26741168
PubChem CID73670714 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccnc(CNCc2ccco2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046884/BDB046884.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046884/BDB046884.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046884/BDB046884.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046884/BDB046884.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046884/BDB046884.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50152119 IC50 30 nM High DOI: 10.1021/acs.jmedchem.5b01635
PMID: 26741168 		1