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FG-2216

E3L048005
Internal ID: BDB048005
Activity data available Local docking-ready structure
Dock with P41229
Structure
/e3_file/ligand_db/generated/BDB048005/BDB048005.sdf
Basic Properties
Compound ID
E3L048005
Internal ID
BDB048005
Molecular formula
C12H9ClN2O4
Molecular weight
280.667000
Exact mass
280.025084
XLogP
1.4082
TPSA
99.5200
HBA / HBD
4 / 3
Rotatable bonds
3
Heavy atoms / rings
19 / 2
Activity summary
IC50 unknown 549600.00000000 nM
1 activity record(s) imported
InChIKey
OUQVKRKGTAUJQA-UHFFFAOYSA-N
SMILES
O=C(O)CNC(=O)c1nc(Cl)c2ccccc2c1O
Aliases
BDBM50193145 (preferred) FG-2216 (source_name) BDBM50193145 (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:BDBM50193145 medium
; target=Lysine-specific demethylase 5C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50193145 Open - 10.1021/cb400088q PMID: 23683440
PubChem CID6914666 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CNC(=O)c1nc(Cl)c2ccccc2c1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048005/BDB048005.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048005/BDB048005.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048005/BDB048005.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048005/BDB048005.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048005/BDB048005.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50193145 IC50 549600 nM Low DOI: 10.1021/cb400088q
PMID: 23683440 		1