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BDBM50153162

E3L046927
Internal ID: BDB046927
Activity data available Local docking-ready structure
Dock with P41229
Structure
/e3_file/ligand_db/generated/BDB046927/BDB046927.sdf
Basic Properties
Compound ID
E3L046927
Internal ID
BDB046927
Molecular formula
C14H14N2O2
Molecular weight
242.278000
Exact mass
242.105528
XLogP
2.0696
TPSA
62.2200
HBA / HBD
3 / 2
Rotatable bonds
5
Heavy atoms / rings
18 / 2
Activity summary
IC50 unknown 60.00000000 nM
1 activity record(s) imported
InChIKey
IBSVWTKUXPGZFI-UHFFFAOYSA-N
SMILES
O=C(O)c1ccnc(CNCc2ccccc2)c1
Aliases
BDBM50153162 (preferred) 2-[[(Phenylmethyl)amino]methyl]pyridine-4-Carboxylic Acid (source_name) BDBM50153162 (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:BDBM50153162 medium
; target=Lysine-specific demethylase 5C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50153162 Open - 10.1021/acs.jmedchem.5b01635 PMID: 26741168
PubChem CID84153874 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccnc(CNCc2ccccc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046927/BDB046927.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046927/BDB046927.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046927/BDB046927.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046927/BDB046927.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046927/BDB046927.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50153162 IC50 60 nM High DOI: 10.1021/acs.jmedchem.5b01635
PMID: 26741168 		1