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N'-(acridin-9-yl)pyridine-2-carbohydrazide

E3L047126
Internal ID: BDB047126
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB047126/BDB047126.sdf
Basic Properties
Compound ID
E3L047126
Internal ID
BDB047126
Molecular formula
C19H14N4O
Molecular weight
314.348000
Exact mass
314.116761
XLogP
3.5399
TPSA
66.9100
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 7000.00000000 nM
1 activity record(s) imported
InChIKey
DQDANBFGCYZFSZ-UHFFFAOYSA-N
SMILES
O=C(NNc1c2ccccc2nc2ccccc12)c1ccccn1
Aliases
BDBM50163390 (preferred) N'-(acridin-9-yl)pyridine-2-carbohydrazide (source_name) BDBM50163390 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P29375 KDM5A;JARID1A;RBBP2;RBP2
Lysine-specific demethylase 5A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50163390 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50163390 Open - 10.1016/j.bmcl.2016.03.048 PMID: 27020306
PubChem CID610500 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NNc1c2ccccc2nc2ccccc12)c1ccccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047126/BDB047126.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047126/BDB047126.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047126/BDB047126.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047126/BDB047126.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047126/BDB047126.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50163390 IC50 7000 nM Low DOI: 10.1016/j.bmcl.2016.03.048
PMID: 27020306 		1