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BDBM97571

E3L004372
Internal ID: BDB004372
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB004372/BDB004372.sdf
Basic Properties
Compound ID
E3L004372
Internal ID
BDB004372
Molecular formula
C21H22N4O3
Molecular weight
378.432000
Exact mass
378.169191
XLogP
2.1176
TPSA
79.4800
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
28 / 5
Activity summary
IC50 unknown 50.00000000 nM
1 activity record(s) imported
InChIKey
PHDBMINVAVYWLH-UHFFFAOYSA-N
SMILES
O=c1[nH]nc2c3c(cccc13)Oc1ccc(CNCCN3CCOCC3)cc1-2
Aliases
BDBM97571 (preferred) 4-[(2-Morpholin-4-ylethylamino)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one (source_name) BDBM97571 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P09874 PARP1;ADPRT;PPOL
Poly [ADP-ribose] polymerase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM97571 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM97571 Open - 10.7270/Q2DJ5D89
PubChem CID11595995 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]nc2c3c(cccc13)Oc1ccc(CNCCN3CCOCC3)cc1-2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004372/BDB004372.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004372/BDB004372.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004372/BDB004372.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004372/BDB004372.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004372/BDB004372.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM97571 IC50 50 nM High DOI: 10.7270/Q2DJ5D89 1