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Mitoxantrone

E3L003302
Internal ID: BDB003302
Activity data available Local docking-ready structure
Dock with P29372
Structure
/e3_file/ligand_db/generated/BDB003302/BDB003302.sdf
Basic Properties
Compound ID
E3L003302
Internal ID
BDB003302
Molecular formula
C22H28N4O6
Molecular weight
444.488000
Exact mass
444.200885
XLogP
-0.1392
TPSA
163.1800
HBA / HBD
10 / 8
Rotatable bonds
12
Heavy atoms / rings
32 / 3
Activity summary
IC50 unknown 2500.00000000 nM
1 activity record(s) imported
InChIKey
KKZJGLLVHKMTCM-UHFFFAOYSA-N
SMILES
O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21
Aliases
BDBM67690 (preferred) Mitoxantrone (source_name) BDBM67690 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P29372 MPG;AAG;ANPG;MID1
DNA-3-methyladenine glycosylase		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM67690 medium
; target=DNA-3-methyladenine glycosylase
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM67690 Open - 10.1016/j.bmc.2014.12.067 PMID: 25650313
PubChem CID4212 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003302/BDB003302.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003302/BDB003302.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003302/BDB003302.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003302/BDB003302.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003302/BDB003302.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA-3-methyladenine glycosylase
P29372
E3 ligase component 		BindingDB:BDBM67690 IC50 2500 nM Low DOI: 10.1016/j.bmc.2014.12.067
PMID: 25650313 		1