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4HQ derivative 6

E3L004403
Internal ID: BDB004403
Activity data available Local docking-ready structure
Dock with P41229
Structure
/e3_file/ligand_db/generated/BDB004403/BDB004403.sdf
Basic Properties
Compound ID
E3L004403
Internal ID
BDB004403
Molecular formula
C19H16N2O4
Molecular weight
336.347000
Exact mass
336.111007
XLogP
2.3456
TPSA
99.5200
HBA / HBD
4 / 3
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 159000.00000000 nM
1 activity record(s) imported
InChIKey
PKMLICBZRGTSJH-UHFFFAOYSA-N
SMILES
O=C(O)CNC(=O)c1nc(Cc2ccccc2)c2ccccc2c1O
Aliases
BDBM103843 (preferred) 4HQ derivative 6 (source_name) BDBM103843 (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:BDBM103843 medium
; target=Lysine-specific demethylase 5C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM103843 Open - 10.1021/cb400088q PMID: 23683440
PubChem CID72699308 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CNC(=O)c1nc(Cc2ccccc2)c2ccccc2c1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004403/BDB004403.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004403/BDB004403.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004403/BDB004403.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004403/BDB004403.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004403/BDB004403.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM103843 IC50 159000 nM Low DOI: 10.1021/cb400088q
PMID: 23683440 		1