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Chloroquine

E3L000669
Internal ID: BDB000669
Activity data available Local docking-ready structure
Dock with Q96L73
Structure
/e3_file/ligand_db/generated/BDB000669/BDB000669.sdf
Basic Properties
Compound ID
E3L000669
Internal ID
BDB000669
Molecular formula
C18H26ClN3
Molecular weight
319.880000
Exact mass
319.181526
XLogP
4.8106
TPSA
28.1600
HBA / HBD
3 / 1
Rotatable bonds
8
Heavy atoms / rings
22 / 2
Activity summary
Kd unknown 4700.00000000 nM
1 activity record(s) imported
InChIKey
WHTVZRBIWZFKQO-UHFFFAOYSA-N
SMILES
CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
Aliases
BDBM22985 (preferred) Chloroquine (source_name) BDBM22985 (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:BDBM22985 medium
; target=Histone-lysine N-methyltransferase, H3 lysine-36 specific
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22985 Open - 10.1021/acs.jmedchem.3c00948 PMID: 37578463
PubChem CID2719 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000669/BDB000669.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000669/BDB000669.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000669/BDB000669.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000669/BDB000669.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000669/BDB000669.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:BDBM22985 Kd 4700 nM Low DOI: 10.1021/acs.jmedchem.3c00948
PMID: 37578463 		1