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(+-)-Quinacrine

E3L043863
Internal ID: BDB043863
Activity data available Local docking-ready structure
Dock with Q96L73
Structure
/e3_file/ligand_db/generated/BDB043863/BDB043863.sdf
Basic Properties
Compound ID
E3L043863
Internal ID
BDB043863
Molecular formula
C23H30ClN3O
Molecular weight
399.966000
Exact mass
399.207740
XLogP
5.9724
TPSA
37.3900
HBA / HBD
4 / 1
Rotatable bonds
9
Heavy atoms / rings
28 / 3
Activity summary
Kd unknown 1400.00000000 nM
1 activity record(s) imported
InChIKey
GPKJTRJOBQGKQK-UHFFFAOYSA-N
SMILES
CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
Aliases
BDBM50015214 (preferred) (+-)-Quinacrine (source_name) BDBM50015214 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96L73 NSD1;ARA267;KMT3B
Histone-lysine N-methyltransferase, H3 lysine-36 specific		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50015214 medium
; target=Histone-lysine N-methyltransferase, H3 lysine-36 specific
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50015214 Open - 10.1021/acs.jmedchem.3c00948 PMID: 37578463
PubChem CID237 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043863/BDB043863.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043863/BDB043863.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043863/BDB043863.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043863/BDB043863.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043863/BDB043863.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase, H3 lysine-36 specific
Q96L73
E3 ligase component 		BindingDB:BDBM50015214 Kd 1400 nM Low DOI: 10.1021/acs.jmedchem.3c00948
PMID: 37578463 		1