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2-[(2-Furylmethyl)amino]nicotinic acid

E3L046935
Internal ID: BDB046935
Activity data available Local docking-ready structure
Dock with P41229
Structure
/e3_file/ligand_db/generated/BDB046935/BDB046935.sdf
Basic Properties
Compound ID
E3L046935
Internal ID
BDB046935
Molecular formula
C11H10N2O3
Molecular weight
218.212000
Exact mass
218.069142
XLogP
1.9849
TPSA
75.3600
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
16 / 2
Activity summary
IC50 < 100000.00000000 nM
2 activity record(s) imported
InChIKey
IQHMQGUDRIPWGH-UHFFFAOYSA-N
SMILES
O=C(O)c1cccnc1NCc1ccco1
Aliases
BDBM50153320 (preferred) 2-[(2-Furylmethyl)amino]nicotinic acid (source_name) BDBM50153320 (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:BDBM50153320 medium
; target=Lysine-specific demethylase 5C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50153320 Open - 10.1021/acs.jmedchem.5b01537 PMID: 26771107
PubChem CID28330466 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1cccnc1NCc1ccco1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046935/BDB046935.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046935/BDB046935.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046935/BDB046935.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046935/BDB046935.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046935/BDB046935.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50153320 IC50 <100000 nM Uncertain DOI: 10.1021/acs.jmedchem.5b01537
PMID: 26771107 		2 source records