< Back to small molecule database

BDBM50498684

E3L057901
Internal ID: BDB057901
Activity data available Local docking-ready structure
Dock with P41229
Structure
/e3_file/ligand_db/generated/BDB057901/BDB057901.sdf
Basic Properties
Compound ID
E3L057901
Internal ID
BDB057901
Molecular formula
C20H19N5O3
Molecular weight
377.404000
Exact mass
377.148789
XLogP
2.0544
TPSA
101.2100
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 1259.00000000 nM
1 activity record(s) imported
InChIKey
GJHLWPKIIBGQEY-UHFFFAOYSA-N
SMILES
O=C(O)c1ccnc(-c2cn(C3CN(C(=O)CCc4ccccc4)C3)nn2)c1
Aliases
BDBM50498684 (preferred) 2-[1-[1-(3-Phenylpropanoyl)azetidin-3-yl]triazol-4-yl]pyridine-4-carboxylic acid (source_name) BDBM50498684 (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:BDBM50498684 medium
; target=Lysine-specific demethylase 5C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50498684 Open - 10.1039/C4MD00291A PMID: 26682034
PubChem CID122191472 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccnc(-c2cn(C3CN(C(=O)CCc4ccccc4)C3)nn2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057901/BDB057901.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057901/BDB057901.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057901/BDB057901.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057901/BDB057901.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057901/BDB057901.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50498684 IC50 1259 nM Low DOI: 10.1039/C4MD00291A
PMID: 26682034 		1